Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_acetone.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-112764.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= 112766. 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 17-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=acetone) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=19,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=19,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.905 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01027 SCF Done: E(RPW6B95D3) = -1797.55878591 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30843 -24.91476 -24.90212 -19.32199 -14.57202 Alpha occ. eigenvalues -- -14.50615 -14.50158 -14.48809 -14.47412 -10.40413 Alpha occ. eigenvalues -- -10.40018 -10.39638 -10.39353 -10.37547 -10.36464 Alpha occ. eigenvalues -- -10.35979 -10.35970 -10.35887 -10.35443 -10.35349 Alpha occ. eigenvalues -- -10.34601 -10.34145 -10.34046 -10.33771 -10.33716 Alpha occ. eigenvalues -- -10.33085 -10.33056 -10.32828 -10.32770 -10.32508 Alpha occ. eigenvalues -- -10.30364 -8.09598 -6.03268 -6.02921 -6.02664 Alpha occ. eigenvalues -- -1.27118 -1.26482 -1.11687 -1.07561 -1.01577 Alpha occ. eigenvalues -- -0.94404 -0.93883 -0.91000 -0.90902 -0.87648 Alpha occ. eigenvalues -- -0.85496 -0.84074 -0.82814 -0.80443 -0.79358 Alpha occ. eigenvalues -- -0.78424 -0.76781 -0.75765 -0.70012 -0.68541 Alpha occ. eigenvalues -- -0.66960 -0.65887 -0.65222 -0.65059 -0.62980 Alpha occ. eigenvalues -- -0.61894 -0.61461 -0.58469 -0.58330 -0.56688 Alpha occ. eigenvalues -- -0.56166 -0.55793 -0.54402 -0.54037 -0.52239 Alpha occ. eigenvalues -- -0.51166 -0.50475 -0.49950 -0.49221 -0.48974 Alpha occ. eigenvalues -- -0.48236 -0.47922 -0.47126 -0.46471 -0.46263 Alpha occ. eigenvalues -- -0.45519 -0.45408 -0.45114 -0.44563 -0.44191 Alpha occ. eigenvalues -- -0.43422 -0.42673 -0.42497 -0.42198 -0.40474 Alpha occ. eigenvalues -- -0.40215 -0.39684 -0.39533 -0.38838 -0.38415 Alpha occ. eigenvalues -- -0.37906 -0.37751 -0.37210 -0.36518 -0.36011 Alpha occ. eigenvalues -- -0.35396 -0.35264 -0.32197 -0.31809 -0.30708 Alpha occ. eigenvalues -- -0.30474 -0.30292 -0.30031 -0.28779 -0.28343 Alpha occ. eigenvalues -- -0.27492 -0.25965 -0.24724 Alpha virt. eigenvalues -- -0.05979 -0.02833 -0.01563 -0.00944 0.00398 Alpha virt. eigenvalues -- 0.01597 0.01899 0.04061 0.04149 0.06201 Alpha virt. eigenvalues -- 0.08807 0.09499 0.10723 0.11126 0.11461 Alpha virt. eigenvalues -- 0.12773 0.13418 0.13812 0.14306 0.14992 Alpha virt. eigenvalues -- 0.15651 0.15830 0.16531 0.16595 0.17573 Alpha virt. eigenvalues -- 0.17765 0.18184 0.18474 0.18904 0.19031 Alpha virt. eigenvalues -- 0.19354 0.20023 0.20572 0.21381 0.22163 Alpha virt. eigenvalues -- 0.23184 0.23801 0.24152 0.24432 0.25270 Alpha virt. eigenvalues -- 0.26043 0.26815 0.27951 0.28094 0.28860 Alpha virt. eigenvalues -- 0.29645 0.30322 0.31221 0.31536 0.32903 Alpha virt. eigenvalues -- 0.33446 0.33565 0.34821 0.35566 0.36978 Alpha virt. eigenvalues -- 0.37964 0.39404 0.39756 0.40805 0.41337 Alpha virt. eigenvalues -- 0.44305 0.44600 0.45410 0.46088 0.48595 Alpha virt. eigenvalues -- 0.49603 0.50176 0.50587 0.51281 0.52081 Alpha virt. eigenvalues -- 0.52243 0.53057 0.53490 0.53920 0.54433 Alpha virt. eigenvalues -- 0.55095 0.55196 0.55933 0.56492 0.56711 Alpha virt. eigenvalues -- 0.57178 0.57945 0.58089 0.58749 0.59063 Alpha virt. eigenvalues -- 0.59410 0.59470 0.59911 0.60126 0.60602 Alpha virt. eigenvalues -- 0.61080 0.61430 0.62329 0.62693 0.63174 Alpha virt. eigenvalues -- 0.63771 0.63986 0.65546 0.66041 0.66613 Alpha virt. eigenvalues -- 0.66704 0.67249 0.68048 0.68275 0.69689 Alpha virt. eigenvalues -- 0.70107 0.70458 0.71169 0.71975 0.73159 Alpha virt. eigenvalues -- 0.73461 0.74228 0.75299 0.76008 0.76826 Alpha virt. eigenvalues -- 0.77551 0.78302 0.78875 0.79107 0.79424 Alpha virt. eigenvalues -- 0.79840 0.80262 0.80423 0.81273 0.81685 Alpha virt. eigenvalues -- 0.82039 0.82574 0.82904 0.83107 0.84513 Alpha virt. eigenvalues -- 0.84710 0.84909 0.85239 0.86133 0.86723 Alpha virt. eigenvalues -- 0.87062 0.87691 0.87969 0.88385 0.89394 Alpha virt. eigenvalues -- 0.89674 0.89786 0.90340 0.90716 0.92307 Alpha virt. eigenvalues -- 0.93188 0.93817 0.94270 0.94578 0.96073 Alpha virt. eigenvalues -- 0.96392 0.96671 0.96999 0.98910 0.99573 Alpha virt. eigenvalues -- 1.00785 1.01135 1.02338 1.02669 1.03346 Alpha virt. eigenvalues -- 1.04633 1.05239 1.06153 1.07840 1.10400 Alpha virt. eigenvalues -- 1.11146 1.11708 1.12938 1.13453 1.14274 Alpha virt. eigenvalues -- 1.14599 1.14886 1.17117 1.18255 1.18695 Alpha virt. eigenvalues -- 1.19969 1.20009 1.20925 1.21516 1.22196 Alpha virt. eigenvalues -- 1.23554 1.23945 1.25770 1.26535 1.27546 Alpha virt. eigenvalues -- 1.28151 1.30030 1.31057 1.31285 1.32684 Alpha virt. eigenvalues -- 1.33061 1.34122 1.35001 1.35528 1.36326 Alpha virt. eigenvalues -- 1.37185 1.37392 1.37579 1.37981 1.38291 Alpha virt. eigenvalues -- 1.38753 1.39446 1.40528 1.41062 1.41691 Alpha virt. eigenvalues -- 1.43846 1.43999 1.44785 1.46759 1.47142 Alpha virt. eigenvalues -- 1.47985 1.49027 1.49463 1.50109 1.50799 Alpha virt. eigenvalues -- 1.52202 1.52597 1.52914 1.54435 1.55696 Alpha virt. eigenvalues -- 1.57792 1.58777 1.59491 1.61255 1.63670 Alpha virt. eigenvalues -- 1.64349 1.66445 1.67106 1.68120 1.69970 Alpha virt. eigenvalues -- 1.70380 1.74311 1.75064 1.75321 1.76142 Alpha virt. eigenvalues -- 1.76805 1.77315 1.77684 1.79385 1.79824 Alpha virt. eigenvalues -- 1.80526 1.81322 1.81975 1.82649 1.83220 Alpha virt. eigenvalues -- 1.83753 1.85074 1.85665 1.86171 1.86960 Alpha virt. eigenvalues -- 1.87922 1.88153 1.89143 1.90526 1.91536 Alpha virt. eigenvalues -- 1.92146 1.92865 1.92987 1.93320 1.93690 Alpha virt. eigenvalues -- 1.94022 1.94682 1.95264 1.95774 1.96566 Alpha virt. eigenvalues -- 1.96993 1.97506 1.98121 1.98414 1.99179 Alpha virt. eigenvalues -- 2.00181 2.01765 2.02110 2.03192 2.04663 Alpha virt. eigenvalues -- 2.05877 2.06526 2.06725 2.07442 2.08559 Alpha virt. eigenvalues -- 2.09293 2.10400 2.10754 2.11230 2.11926 Alpha virt. eigenvalues -- 2.13037 2.13542 2.14847 2.16351 2.16507 Alpha virt. eigenvalues -- 2.17948 2.18575 2.21094 2.22693 2.23221 Alpha virt. eigenvalues -- 2.24276 2.24627 2.25179 2.26152 2.26991 Alpha virt. eigenvalues -- 2.27622 2.27943 2.28622 2.29322 2.29640 Alpha virt. eigenvalues -- 2.30556 2.31942 2.32739 2.33159 2.33883 Alpha virt. eigenvalues -- 2.34875 2.35398 2.36308 2.36918 2.37973 Alpha virt. eigenvalues -- 2.39499 2.40015 2.40364 2.40709 2.41187 Alpha virt. eigenvalues -- 2.41756 2.43675 2.44091 2.44500 2.46110 Alpha virt. eigenvalues -- 2.47240 2.48606 2.48747 2.49652 2.50428 Alpha virt. eigenvalues -- 2.51019 2.51694 2.52920 2.53353 2.54308 Alpha virt. eigenvalues -- 2.54876 2.56485 2.57440 2.58041 2.58753 Alpha virt. eigenvalues -- 2.59157 2.59599 2.61675 2.62216 2.62584 Alpha virt. eigenvalues -- 2.63860 2.64018 2.64547 2.65339 2.66021 Alpha virt. eigenvalues -- 2.66357 2.68593 2.69098 2.69835 2.70767 Alpha virt. eigenvalues -- 2.71832 2.73005 2.74141 2.75339 2.76087 Alpha virt. eigenvalues -- 2.77039 2.77538 2.80062 2.81818 2.81955 Alpha virt. eigenvalues -- 2.82364 2.83245 2.84616 2.86224 2.88324 Alpha virt. eigenvalues -- 2.89605 2.90839 2.91831 2.93531 2.95629 Alpha virt. eigenvalues -- 2.97136 2.97536 3.01794 3.02995 3.05330 Alpha virt. eigenvalues -- 3.05582 3.06129 3.07574 3.09099 3.12392 Alpha virt. eigenvalues -- 3.15752 3.17182 3.18889 3.19083 3.21262 Alpha virt. eigenvalues -- 3.23481 3.25452 3.26286 3.29564 3.32973 Alpha virt. eigenvalues -- 3.35915 3.36318 3.38356 3.39390 3.45582 Alpha virt. eigenvalues -- 3.46565 3.47444 3.48127 3.49702 3.51331 Alpha virt. eigenvalues -- 3.52295 3.57024 3.58980 3.78474 3.78943 Alpha virt. eigenvalues -- 3.83154 3.94469 4.03979 4.05154 4.07424 Alpha virt. eigenvalues -- 4.09321 4.10428 4.12593 4.13195 4.14007 Alpha virt. eigenvalues -- 4.17899 4.19377 4.25196 4.25933 4.30170 Alpha virt. eigenvalues -- 4.32261 4.36543 4.40728 4.41168 4.42673 Alpha virt. eigenvalues -- 4.44815 4.47288 4.52140 4.62035 4.63212 Alpha virt. eigenvalues -- 4.68502 4.76854 4.84129 4.89758 5.32382 Alpha virt. eigenvalues -- 5.82257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.285357 -0.000072 0.000000 -0.000379 -0.000027 -0.000000 2 F -0.000072 9.123435 0.000000 0.000021 -0.001261 -0.000005 3 F 0.000000 0.000000 9.098080 0.000000 -0.000000 0.000000 4 O -0.000379 0.000021 0.000000 8.230095 -0.002864 0.004159 5 N -0.000027 -0.001261 -0.000000 -0.002864 6.725144 0.287604 6 N -0.000000 -0.000005 0.000000 0.004159 0.287604 6.789098 7 N -0.000000 0.000024 0.000000 -0.000000 -0.077514 -0.067682 8 N -0.084309 -0.000000 0.000000 -0.014347 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 0.000196 -0.114584 0.472191 11 C -0.000000 -0.000837 -0.000000 0.000003 0.381201 -0.105606 12 C 0.001351 -0.002267 0.000000 -0.054173 0.256527 -0.052518 13 C 0.000941 0.000474 -0.000033 0.223066 -0.050272 -0.001500 14 C -0.057788 -0.007489 0.000000 -0.049039 0.003599 0.000086 15 C 0.001089 0.000032 -0.000000 -0.006686 -0.000096 0.000000 16 C 0.316581 0.000174 -0.000000 -0.009707 0.000202 -0.000015 17 C 0.316154 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.079435 0.000000 0.000000 0.000415 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003700 -0.000000 -0.000000 0.000076 -0.000000 -0.000000 21 C 0.000251 -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 -0.000211 -0.060729 0.003654 -0.052800 -0.005286 -0.000530 27 C 0.000003 0.003018 -0.039099 -0.009542 0.000662 0.000227 28 C -0.000000 -0.000063 0.285930 0.000836 -0.000023 -0.000009 29 C 0.000000 0.002980 -0.043964 -0.000007 0.000026 0.000001 30 C -0.000001 -0.044554 0.003372 -0.000061 0.000007 0.000004 31 C -0.000034 0.267634 0.000131 0.003241 -0.001526 0.000057 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005633 -0.049004 33 H -0.000000 0.006116 -0.000000 -0.000002 -0.045764 0.003428 34 H 0.000937 0.000002 -0.000000 0.285386 -0.000332 0.001104 35 H -0.002181 0.013793 -0.000000 0.003614 0.000053 -0.000003 36 H -0.028706 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 0.000065 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000966 0.015870 -0.000068 0.000063 42 H -0.000000 -0.000019 -0.001101 0.000000 0.000000 0.000000 43 H 0.000000 -0.000282 -0.000019 0.000000 0.000000 0.000000 44 H 0.000781 0.009938 -0.000000 0.003559 -0.033461 0.003513 45 H -0.000758 0.000188 -0.000000 -0.003929 -0.031738 0.002858 46 H 0.000115 -0.000004 0.000000 0.012823 -0.000001 -0.000000 47 H 0.002417 -0.000001 -0.000000 0.000253 0.000001 0.000000 48 H -0.000243 0.000007 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084309 -0.000000 -0.000000 -0.000000 0.001351 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000837 -0.002267 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O -0.000000 -0.014347 -0.000000 0.000196 0.000003 -0.054173 5 N -0.077514 0.000081 0.000000 -0.114584 0.381201 0.256527 6 N -0.067682 -0.000017 -0.000000 0.472191 -0.105606 -0.052518 7 N 6.755952 0.000000 0.000000 0.458664 0.508827 0.006175 8 N 0.000000 6.954050 -0.000000 -0.000000 -0.000001 -0.008060 9 N 0.000000 -0.000000 6.711416 -0.000000 -0.000000 0.000000 10 C 0.458664 -0.000000 -0.000000 4.687145 -0.123573 0.008311 11 C 0.508827 -0.000001 -0.000000 -0.123573 4.690941 -0.035531 12 C 0.006175 -0.008060 0.000000 0.008311 -0.035531 5.011010 13 C -0.000010 -0.000855 -0.000000 0.000407 -0.004987 0.331092 14 C -0.000000 -0.063843 0.000000 0.000010 0.000076 -0.065980 15 C 0.000000 -0.005750 -0.000000 -0.000000 -0.000000 0.005459 16 C -0.000000 0.412922 0.000000 0.000000 -0.000010 -0.008593 17 C -0.000000 -0.104838 -0.000000 0.000000 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0.000078 -0.000025 -0.000001 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000066 -0.000008 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 0.000002 -0.000013 0.000000 0.000000 26 C 0.005956 -0.007125 0.005626 -0.002146 0.000052 0.008473 27 C 0.000238 -0.000422 -0.000068 0.000663 0.000016 0.000784 28 C 0.003124 0.000006 0.000001 0.000007 0.000002 -0.000081 29 C -0.029042 -0.000012 -0.000000 -0.000000 -0.000000 -0.000006 30 C 0.365807 0.000319 0.000001 0.000004 -0.000001 -0.000082 31 C -0.029492 0.002243 0.000122 0.000020 0.000054 0.001070 32 H -0.000000 0.000006 -0.000012 -0.000000 -0.000000 -0.000000 33 H 0.000070 0.001354 -0.000072 0.000000 0.000000 0.000000 34 H -0.000000 0.000092 0.004350 0.000116 -0.000055 -0.000031 35 H 0.000006 0.001650 0.000063 0.005031 -0.003230 -0.003477 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 -0.005465 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.538506 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.539102 -0.019760 -0.000016 -0.000007 -0.000009 45 H -0.000000 -0.019760 0.538368 -0.000009 0.000000 -0.000002 46 H 0.000000 -0.000016 -0.000009 0.563133 -0.026832 -0.026270 47 H -0.000000 -0.000007 0.000000 -0.026832 0.565449 -0.025872 48 H -0.000001 -0.000009 -0.000002 -0.026270 -0.025872 0.562766 Mulliken charges: 1 1 S 0.324372 2 F -0.310235 3 F -0.305984 4 O -0.579899 5 N -0.295924 6 N -0.287499 7 N -0.513498 8 N -0.515034 9 N -0.516966 10 C 0.202262 11 C 0.288951 12 C -0.058434 13 C 0.219954 14 C -0.138962 15 C -0.320414 16 C 0.060625 17 C -0.360978 18 C 0.256956 19 C 0.259625 20 C 0.067675 21 C -0.130578 22 C -0.091594 23 C 0.045374 24 C -0.087089 25 C -0.122789 26 C -0.015386 27 C -0.154899 28 C 0.345862 29 C -0.155406 30 C -0.149259 31 C 0.312671 32 H 0.140587 33 H 0.163488 34 H 0.339624 35 H 0.146869 36 H 0.184802 37 H 0.137033 38 H 0.149256 39 H 0.148528 40 H 0.143585 41 H 0.153528 42 H 0.147333 43 H 0.150727 44 H 0.160397 45 H 0.161371 46 H 0.133766 47 H 0.132521 48 H 0.133085 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.324372 2 F -0.310235 3 F -0.305984 4 O -0.240275 5 N -0.295924 6 N -0.287499 7 N -0.513498 8 N -0.515034 9 N -0.516966 10 C 0.342849 11 C 0.452438 12 C 0.263334 13 C 0.219954 14 C 0.007908 15 C 0.078958 16 C 0.060625 17 C -0.176177 18 C 0.256956 19 C 0.259625 20 C 0.067675 21 C 0.006456 22 C 0.057662 23 C 0.045374 24 C 0.061438 25 C 0.020796 26 C -0.015386 27 C -0.001371 28 C 0.345862 29 C -0.008073 30 C 0.001468 31 C 0.312671 Electronic spatial extent (au): = 100057.0181 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.6142 Y= 0.6911 Z= -2.2354 Tot= 10.8690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.1217 YY= -197.2151 ZZ= -222.7095 XY= -86.0807 XZ= -80.9098 YZ= 4.9651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5604 YY= 7.4670 ZZ= -18.0274 XY= -86.0807 XZ= -80.9098 YZ= 4.9651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -261.3742 YYY= -5156.9995 ZZZ= -3800.0678 XYY= -895.8149 XXY= -1606.7742 XXZ= -1167.8876 XZZ= -912.2124 YZZ= -1424.4931 YYZ= -1075.8110 XYZ= -498.3274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3582.5790 YYYY= -95447.9725 ZZZZ= -57799.3936 XXXY= -1833.7891 XXXZ= -2390.2805 YYYX= -10555.0472 YYYZ= -25745.2728 ZZZX= -11320.7130 ZZZY= -22401.8482 XXYY= -15320.7782 XXZZ= -10399.5067 YYZZ= -20325.0144 XXYZ= -8061.3808 YYXZ= -4396.7606 ZZXY= -4853.2493 N-N= 3.133271625043D+03 E-N=-1.047006548197D+04 KE= 1.783988154297D+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 0.000878034 -0.000626085 0.000622165 2 9 0.001512915 -0.000690331 -0.000900621 3 9 0.002606987 -0.001033077 -0.001638278 4 8 0.003386570 0.000339685 0.000552046 5 7 0.000094602 0.002394104 -0.001814661 6 7 -0.000021482 0.001551152 -0.001291464 7 7 0.003047107 0.000325665 0.000401965 8 7 0.001942087 -0.000089310 -0.000807737 9 7 0.001155905 -0.000699247 0.001024272 10 6 0.003107635 0.000562187 0.000562274 11 6 -0.004406911 -0.003799358 0.001206902 12 6 -0.002741455 -0.001388624 0.000421219 13 6 -0.002333381 0.000550860 -0.000897249 14 6 -0.000050751 0.000506012 0.000074926 15 6 0.000253639 0.000233798 -0.000192350 16 6 -0.001676403 0.000507834 0.000707697 17 6 -0.000208136 -0.000000776 -0.000228112 18 6 -0.000256306 0.000378440 -0.000207984 19 6 -0.001691755 0.001086709 -0.001686859 20 6 -0.000367168 0.000094931 -0.000309104 21 6 -0.000844942 0.000513435 0.000885183 22 6 -0.000220155 -0.000051325 0.001494009 23 6 -0.000249917 0.000162987 -0.000141203 24 6 0.001533820 -0.000643396 -0.000808511 25 6 0.000519579 -0.000186000 -0.000315503 26 6 -0.000068562 0.000058829 0.000630474 27 6 0.000651055 0.000197864 -0.000378581 28 6 -0.003081581 0.001040824 0.002092804 29 6 0.000568539 -0.000040544 -0.000477717 30 6 -0.000207130 0.000315449 -0.000084092 31 6 -0.001359166 0.000588154 0.000787539 32 1 0.000416671 0.000094426 0.000088085 33 1 -0.000057494 -0.000095792 0.000321836 34 1 -0.001490772 -0.001434228 0.000984021 35 1 0.000347446 -0.000463258 0.000133155 36 1 -0.000334005 0.000250214 0.000087215 37 1 0.000246181 -0.000368914 0.000085468 38 1 -0.000529441 0.000257028 -0.000151068 39 1 -0.000137272 0.000058529 -0.000448219 40 1 0.000346039 -0.000248660 0.000131812 41 1 -0.000115727 -0.000289412 -0.000476969 42 1 -0.000377758 0.000151780 -0.000056457 43 1 0.000167606 -0.000092287 -0.000213515 44 1 0.000604469 -0.000188716 0.000338800 45 1 -0.000475576 0.000281758 -0.000141496 46 1 -0.000052837 -0.000416214 0.000101058 47 1 0.000213216 0.000404835 0.000059674 48 1 -0.000244019 -0.000061935 -0.000126853 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406911 RMS 0.001077601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004573236 RMS 0.000687085 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=-6.68416670D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05927947 RMS(Int)= 0.00049704 Iteration 2 RMS(Cart)= 0.00114329 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00050 0.00000 -0.00160 -0.00160 3.27629 R2 3.23835 -0.00088 0.00000 -0.00267 -0.00267 3.23568 R3 2.56660 -0.00188 0.00000 -0.00352 -0.00352 2.56308 R4 2.53121 0.00323 0.00000 0.00564 0.00564 2.53685 R5 2.64683 0.00240 0.00000 0.00526 0.00526 2.65209 R6 1.83137 0.00167 0.00000 0.00311 0.00311 1.83448 R7 2.54717 0.00171 0.00000 0.00280 0.00280 2.54997 R8 2.54392 -0.00296 0.00000 -0.00551 -0.00551 2.53841 R9 2.71738 0.00236 0.00000 0.00590 0.00590 2.72328 R10 2.49112 0.00037 0.00000 0.00064 0.00064 2.49176 R11 2.56333 -0.00010 0.00000 0.00012 0.00012 2.56345 R12 2.48332 0.00457 0.00000 0.00733 0.00733 2.49065 R13 2.45687 0.00051 0.00000 0.00081 0.00081 2.45768 R14 2.60013 0.00025 0.00000 0.00057 0.00057 2.60070 R15 2.18950 0.00169 0.00000 0.00132 0.00132 2.19082 R16 2.03510 0.00043 0.00000 0.00119 0.00119 2.03629 R17 2.03633 -0.00012 0.00000 -0.00032 -0.00032 2.03601 R18 2.92365 -0.00014 0.00000 -0.00049 -0.00049 2.92316 R19 2.05484 -0.00063 0.00000 -0.00180 -0.00180 2.05304 R20 2.05564 -0.00029 0.00000 -0.00083 -0.00083 2.05481 R21 2.95115 -0.00082 0.00000 -0.00307 -0.00307 2.94807 R22 2.86662 0.00076 0.00000 0.00248 0.00248 2.86909 R23 2.88938 -0.00003 0.00000 -0.00011 -0.00011 2.88927 R24 2.83258 -0.00019 0.00000 -0.00057 -0.00057 2.83201 R25 2.06074 -0.00057 0.00000 -0.00165 -0.00165 2.05909 R26 2.05591 0.00022 0.00000 0.00061 0.00061 2.05652 R27 2.05753 -0.00039 0.00000 -0.00111 -0.00111 2.05642 R28 2.05704 0.00009 0.00000 0.00026 0.00026 2.05730 R29 2.58322 0.00024 0.00000 0.00046 0.00046 2.58367 R30 2.03334 0.00021 0.00000 0.00058 0.00058 2.03391 R31 2.77040 -0.00029 0.00000 -0.00079 -0.00079 2.76961 R32 2.69879 -0.00093 0.00000 -0.00225 -0.00225 2.69654 R33 2.64111 0.00097 0.00000 0.00210 0.00210 2.64321 R34 2.64014 0.00118 0.00000 0.00253 0.00253 2.64267 R35 2.61006 -0.00021 0.00000 -0.00043 -0.00043 2.60963 R36 2.04337 -0.00033 0.00000 -0.00092 -0.00092 2.04246 R37 2.64153 0.00106 0.00000 0.00232 0.00232 2.64385 R38 2.04157 -0.00006 0.00000 -0.00016 -0.00016 2.04141 R39 2.63946 0.00088 0.00000 0.00190 0.00190 2.64136 R40 2.61238 -0.00039 0.00000 -0.00081 -0.00081 2.61157 R41 2.04165 0.00002 0.00000 0.00006 0.00006 2.04171 R42 2.04076 -0.00007 0.00000 -0.00021 -0.00021 2.04056 R43 2.62798 0.00074 0.00000 0.00159 0.00159 2.62957 R44 2.62573 0.00031 0.00000 0.00070 0.00070 2.62643 R45 2.61305 -0.00003 0.00000 -0.00009 -0.00009 2.61296 R46 2.03738 -0.00007 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 -0.00005 -0.00005 2.62198 R49 2.04021 0.00007 0.00000 0.00018 0.00018 2.04039 R50 2.60774 0.00048 0.00000 0.00101 0.00101 2.60874 R51 2.04088 -0.00010 0.00000 -0.00029 -0.00029 2.04059 A1 1.56068 0.00014 0.00000 0.00018 0.00018 1.56086 A2 1.86474 -0.00132 0.00000 -0.00824 -0.00824 1.85650 A3 1.91596 -0.00063 0.00000 -0.00334 -0.00334 1.91262 A4 2.11967 0.00142 0.00000 0.00603 0.00603 2.12570 A5 2.24492 -0.00079 0.00000 -0.00279 -0.00279 2.24212 A6 1.78092 0.00233 0.00000 0.00880 0.00880 1.78972 A7 1.78368 0.00096 0.00000 0.00553 0.00553 1.78921 A8 1.95956 -0.00104 0.00000 -0.00379 -0.00379 1.95578 A9 2.01601 -0.00238 0.00000 -0.00986 -0.00986 2.00616 A10 2.11951 0.00121 0.00000 0.00508 0.00508 2.12459 A11 2.14763 0.00117 0.00000 0.00478 0.00478 2.15241 A12 1.92816 -0.00028 0.00000 -0.00112 -0.00113 1.92703 A13 2.13674 -0.00009 0.00000 -0.00085 -0.00085 2.13589 A14 2.21824 0.00036 0.00000 0.00194 0.00194 2.22019 A15 1.97405 -0.00114 0.00000 -0.00490 -0.00490 1.96915 A16 1.88671 0.00007 0.00000 -0.00137 -0.00137 1.88535 A17 1.87851 0.00058 0.00000 0.00387 0.00388 1.88239 A18 1.92570 0.00069 0.00000 0.00394 0.00394 1.92963 A19 1.89643 0.00020 0.00000 0.00124 0.00125 1.89768 A20 1.90079 -0.00039 0.00000 -0.00282 -0.00282 1.89798 A21 1.92038 -0.00030 0.00000 -0.00590 -0.00593 1.91445 A22 1.92719 -0.00041 0.00000 -0.00488 -0.00492 1.92226 A23 1.86251 0.00055 0.00000 0.00730 0.00731 1.86982 A24 1.90328 -0.00006 0.00000 -0.00300 -0.00303 1.90025 A25 1.93791 -0.00020 0.00000 0.00069 0.00071 1.93862 A26 1.91250 0.00042 0.00000 0.00595 0.00595 1.91845 A27 1.93822 0.00050 0.00000 0.00073 0.00071 1.93893 A28 1.91928 -0.00129 0.00000 -0.01014 -0.01014 1.90913 A29 1.87950 0.00041 0.00000 0.00534 0.00535 1.88484 A30 1.91685 0.00044 0.00000 0.00008 0.00006 1.91691 A31 1.91403 -0.00046 0.00000 -0.00039 -0.00040 1.91363 A32 1.89514 0.00039 0.00000 0.00459 0.00460 1.89974 A33 1.91373 0.00040 0.00000 0.00333 0.00332 1.91705 A34 1.93112 -0.00052 0.00000 -0.00449 -0.00449 1.92663 A35 1.92708 0.00019 0.00000 0.00163 0.00162 1.92871 A36 1.90100 -0.00005 0.00000 -0.00123 -0.00123 1.89977 A37 1.89441 -0.00002 0.00000 0.00241 0.00240 1.89681 A38 1.89587 -0.00001 0.00000 -0.00160 -0.00160 1.89427 A39 1.98504 0.00053 0.00000 0.00220 0.00220 1.98724 A40 2.14216 0.00121 0.00000 0.00480 0.00479 2.14696 A41 2.15597 -0.00174 0.00000 -0.00697 -0.00698 2.14899 A42 1.92917 -0.00014 0.00000 -0.00076 -0.00076 1.92841 A43 2.11098 -0.00027 0.00000 -0.00168 -0.00169 2.10929 A44 2.24270 0.00041 0.00000 0.00256 0.00256 2.24525 A45 1.99028 0.00051 0.00000 0.00216 0.00216 1.99244 A46 2.08533 -0.00014 0.00000 -0.00060 -0.00060 2.08473 A47 2.20752 -0.00038 0.00000 -0.00156 -0.00156 2.20596 A48 2.11673 -0.00046 0.00000 -0.00187 -0.00187 2.11486 A49 2.09139 -0.00009 0.00000 -0.00040 -0.00040 2.09099 A50 2.07506 0.00055 0.00000 0.00227 0.00227 2.07733 A51 2.10858 -0.00030 0.00000 -0.00119 -0.00119 2.10739 A52 2.09496 0.00041 0.00000 0.00220 0.00220 2.09716 A53 2.07946 -0.00010 0.00000 -0.00096 -0.00096 2.07851 A54 2.09217 -0.00060 0.00000 -0.00247 -0.00247 2.08970 A55 2.10305 -0.00032 0.00000 -0.00259 -0.00259 2.10047 A56 2.08792 0.00091 0.00000 0.00506 0.00506 2.09298 A57 2.09470 -0.00038 0.00000 -0.00163 -0.00163 2.09307 A58 2.09839 -0.00080 0.00000 -0.00328 -0.00328 2.09511 A59 2.09010 0.00118 0.00000 0.00490 0.00490 2.09500 A60 2.09331 -0.00083 0.00000 -0.00362 -0.00362 2.08969 A61 2.08816 0.00089 0.00000 0.00478 0.00478 2.09293 A62 2.10172 -0.00006 0.00000 -0.00116 -0.00116 2.10056 A63 2.10710 0.00001 0.00000 0.00013 0.00013 2.10722 A64 2.07833 0.00044 0.00000 0.00272 0.00272 2.08106 A65 2.09773 -0.00045 0.00000 -0.00285 -0.00285 2.09488 A66 2.10060 0.00085 0.00000 0.00332 0.00332 2.10392 A67 2.13658 -0.00022 0.00000 -0.00096 -0.00097 2.13561 A68 2.04600 -0.00063 0.00000 -0.00236 -0.00236 2.04364 A69 2.09019 0.00007 0.00000 0.00036 0.00035 2.09054 A70 2.08740 0.00033 0.00000 0.00215 0.00214 2.08954 A71 2.10555 -0.00040 0.00000 -0.00244 -0.00245 2.10310 A72 2.07184 -0.00054 0.00000 -0.00208 -0.00208 2.06976 A73 2.07432 0.00006 0.00000 0.00032 0.00032 2.07464 A74 2.13702 0.00047 0.00000 0.00177 0.00177 2.13879 A75 2.06503 -0.00032 0.00000 -0.00159 -0.00159 2.06344 A76 2.09480 0.00056 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-0.00074 0.00958 D29 3.14081 0.00000 0.00000 -0.00003 -0.00003 3.14077 D30 1.20655 0.00058 0.00000 0.03804 0.03803 1.24459 D31 -2.96044 -0.00016 0.00000 0.02642 0.02643 -2.93402 D32 -0.85144 0.00021 0.00000 0.03229 0.03229 -0.81915 D33 -2.96093 0.00037 0.00000 0.03573 0.03573 -2.92521 D34 -0.84474 -0.00036 0.00000 0.02412 0.02412 -0.82062 D35 1.26426 0.00000 0.00000 0.02999 0.02999 1.29424 D36 -0.87818 0.00043 0.00000 0.03541 0.03540 -0.84278 D37 1.23800 -0.00031 0.00000 0.02379 0.02380 1.26180 D38 -2.93618 0.00006 0.00000 0.02966 0.02966 -2.90652 D39 -0.96035 -0.00058 0.00000 -0.04706 -0.04705 -1.00741 D40 1.16495 -0.00057 0.00000 -0.05335 -0.05333 1.11162 D41 -3.05618 -0.00058 0.00000 -0.05037 -0.05037 -3.10654 D42 -3.07239 0.00008 0.00000 -0.03477 -0.03478 -3.10717 D43 -0.94709 0.00010 0.00000 -0.04106 -0.04106 -0.98815 D44 1.11497 0.00009 0.00000 -0.03808 -0.03809 1.07687 D45 1.08631 0.00010 0.00000 -0.03745 -0.03746 1.04885 D46 -3.07157 0.00011 0.00000 -0.04374 -0.04374 -3.11531 D47 -1.00951 0.00010 0.00000 -0.04077 -0.04078 -1.05029 D48 0.06410 0.00025 0.00000 0.02891 0.02893 0.09303 D49 -3.07967 0.00021 0.00000 0.02647 0.02648 -3.05319 D50 2.15691 0.00011 0.00000 0.02665 0.02665 2.18356 D51 -0.98687 0.00007 0.00000 0.02420 0.02420 -0.96266 D52 -2.02273 0.00019 0.00000 0.02726 0.02725 -1.99548 D53 1.11669 0.00015 0.00000 0.02481 0.02479 1.14148 D54 1.01117 -0.00032 0.00000 0.00270 0.00270 1.01387 D55 3.10837 -0.00045 0.00000 0.00047 0.00046 3.10883 D56 -1.07535 -0.00067 0.00000 -0.00340 -0.00340 -1.07875 D57 -1.11555 0.00068 0.00000 0.01494 0.01495 -1.10060 D58 0.98165 0.00054 0.00000 0.01272 0.01272 0.99437 D59 3.08112 0.00032 0.00000 0.00885 0.00885 3.08997 D60 3.08635 0.00021 0.00000 0.00951 0.00951 3.09586 D61 -1.09964 0.00008 0.00000 0.00728 0.00728 -1.09236 D62 0.99983 -0.00014 0.00000 0.00342 0.00341 1.00325 D63 2.30278 0.00009 0.00000 0.01932 0.01931 2.32209 D64 -0.84485 0.00019 0.00000 0.02639 0.02638 -0.81848 D65 -1.84243 0.00016 0.00000 0.01360 0.01361 -1.82882 D66 1.29313 0.00026 0.00000 0.02067 0.02067 1.31380 D67 0.25040 0.00010 0.00000 0.01596 0.01597 0.26637 D68 -2.89723 0.00020 0.00000 0.02303 0.02303 -2.87419 D69 -0.01062 -0.00002 0.00000 -0.00057 -0.00058 -0.01119 D70 -3.14018 -0.00002 0.00000 -0.00135 -0.00136 -3.14153 D71 3.10262 0.00009 0.00000 0.00436 0.00436 3.10698 D72 -0.02694 0.00008 0.00000 0.00358 0.00358 -0.02336 D73 2.88011 0.00010 0.00000 0.00794 0.00794 2.88805 D74 -0.26209 0.00011 0.00000 0.00867 0.00867 -0.25342 D75 -0.27411 0.00011 0.00000 0.00877 0.00877 -0.26533 D76 2.86688 0.00012 0.00000 0.00950 0.00950 2.87638 D77 3.13005 0.00004 0.00000 0.00207 0.00207 3.13212 D78 -0.03216 0.00011 0.00000 0.00518 0.00518 -0.02698 D79 -0.01094 0.00003 0.00000 0.00135 0.00134 -0.00959 D80 3.11003 0.00010 0.00000 0.00446 0.00446 3.11449 D81 -3.13320 -0.00005 0.00000 -0.00249 -0.00250 -3.13570 D82 0.00074 -0.00005 0.00000 -0.00216 -0.00216 -0.00142 D83 0.00780 -0.00004 0.00000 -0.00178 -0.00178 0.00601 D84 -3.14145 -0.00003 0.00000 -0.00145 -0.00145 3.14029 D85 0.00616 0.00001 0.00000 0.00032 0.00032 0.00648 D86 3.13793 0.00003 0.00000 0.00111 0.00111 3.13904 D87 -3.11500 -0.00007 0.00000 -0.00280 -0.00279 -3.11779 D88 0.01678 -0.00005 0.00000 -0.00201 -0.00201 0.01477 D89 3.14086 -0.00003 0.00000 -0.00151 -0.00151 3.13936 D90 0.00188 -0.00004 0.00000 -0.00159 -0.00159 0.00029 D91 0.00900 -0.00005 0.00000 -0.00225 -0.00225 0.00675 D92 -3.12998 -0.00005 0.00000 -0.00233 -0.00233 -3.13231 D93 3.13923 0.00002 0.00000 0.00108 0.00108 3.14031 D94 0.00003 0.00004 0.00000 0.00200 0.00200 0.00204 D95 -0.00497 0.00003 0.00000 0.00116 0.00116 -0.00382 D96 3.13901 0.00005 0.00000 0.00208 0.00209 3.14110 D97 0.00007 0.00001 0.00000 0.00054 0.00054 0.00061 D98 -3.13378 0.00000 0.00000 0.00017 0.00017 -3.13361 D99 3.13925 -0.00001 0.00000 -0.00039 -0.00038 3.13887 D100 0.00540 -0.00002 0.00000 -0.00075 -0.00075 0.00465 D101 3.13456 -0.00003 0.00000 -0.00183 -0.00184 3.13273 D102 -0.01707 0.00016 0.00000 0.00663 0.00664 -0.01043 D103 -0.00496 0.00000 0.00000 0.00049 0.00049 -0.00447 D104 3.12660 0.00020 0.00000 0.00895 0.00897 3.13556 D105 0.03258 0.00006 0.00000 0.00332 0.00332 0.03590 D106 -3.13462 0.00001 0.00000 0.00071 0.00071 -3.13391 D107 -3.11112 0.00003 0.00000 0.00095 0.00095 -3.11017 D108 0.00486 -0.00003 0.00000 -0.00166 -0.00165 0.00320 D109 -3.13947 -0.00003 0.00000 -0.00117 -0.00117 -3.14064 D110 -0.00047 0.00003 0.00000 0.00103 0.00103 0.00057 D111 0.01227 -0.00023 0.00000 -0.00976 -0.00975 0.00252 D112 -3.13192 -0.00018 0.00000 -0.00755 -0.00754 -3.13946 D113 -3.13798 0.00002 0.00000 0.00079 0.00080 -3.13718 D114 -0.00493 0.00008 0.00000 0.00354 0.00355 -0.00139 D115 0.00621 -0.00003 0.00000 -0.00141 -0.00141 0.00480 D116 3.13925 0.00003 0.00000 0.00134 0.00134 3.14059 D117 -0.00627 0.00000 0.00000 0.00027 0.00027 -0.00600 D118 3.12993 0.00004 0.00000 0.00165 0.00165 3.13159 D119 -3.13916 -0.00006 0.00000 -0.00256 -0.00255 3.14147 D120 -0.00296 -0.00003 0.00000 -0.00117 -0.00117 -0.00413 D121 3.11709 -0.00004 0.00000 -0.00132 -0.00132 3.11576 D122 0.00082 0.00003 0.00000 0.00129 0.00129 0.00210 D123 -0.01925 -0.00007 0.00000 -0.00266 -0.00266 -0.02192 D124 -3.13552 -0.00000 0.00000 -0.00005 -0.00005 -3.13557 Item Value Threshold Converged? Maximum Force 0.004573 0.000002 NO RMS Force 0.000687 0.000001 NO Maximum Displacement 0.246845 0.000006 NO RMS Displacement 0.059247 0.000004 NO Predicted change in Energy=-3.485921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.928638 8.050818 6.702270 2 9 0 -1.682960 11.062322 3.014796 3 9 0 2.345574 9.130945 -0.035816 4 8 0 1.137792 8.317679 4.527732 5 7 0 1.049638 11.284900 5.000099 6 7 0 2.315222 11.080837 5.421398 7 7 0 2.179557 12.985838 4.221364 8 7 0 -0.486513 7.331758 6.501252 9 7 0 3.627132 4.047688 11.988835 10 6 0 2.951949 12.126922 4.932571 11 6 0 0.991090 12.419431 4.283313 12 6 0 0.003801 10.324052 5.244561 13 6 0 0.033747 9.138749 4.251099 14 6 0 -1.289822 8.325668 4.395420 15 6 0 -1.292863 7.110269 3.467822 16 6 0 -1.447388 7.880191 5.817611 17 6 0 -2.179104 7.330530 8.062848 18 6 0 -0.878129 7.017190 7.782540 19 6 0 2.859274 4.550954 11.280907 20 6 0 0.081118 6.389060 8.695407 21 6 0 -0.163167 6.326135 10.071199 22 6 0 0.741617 5.722306 10.921960 23 6 0 1.920212 5.173436 10.405201 24 6 0 2.178910 5.237472 9.033096 25 6 0 1.264285 5.840469 8.190634 26 6 0 0.187082 9.627937 2.822010 27 6 0 1.221170 9.155232 2.019820 28 6 0 1.339711 9.603572 0.717189 29 6 0 0.463121 10.517645 0.162544 30 6 0 -0.568438 11.001423 0.954363 31 6 0 -0.684021 10.549877 2.253784 32 1 0 4.005572 12.278273 5.100205 33 1 0 0.073425 12.781531 3.850198 34 1 0 0.959273 7.898862 5.385117 35 1 0 -2.119116 8.984275 4.138924 36 1 0 -2.730388 7.161355 8.971633 37 1 0 -1.059706 6.766391 10.484196 38 1 0 0.547593 5.679394 11.983795 39 1 0 3.089902 4.813389 8.636148 40 1 0 1.455809 5.886061 7.128917 41 1 0 1.924863 8.443018 2.419489 42 1 0 0.591606 10.842782 -0.859018 43 1 0 -1.278585 11.723560 0.579857 44 1 0 -0.948999 10.843238 5.190469 45 1 0 0.134707 9.938079 6.252645 46 1 0 -0.438976 6.473452 3.690662 47 1 0 -2.205940 6.533561 3.601599 48 1 0 -1.231354 7.424485 2.427294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921213 0.000000 3 F 8.624720 5.409763 0.000000 4 O 4.619057 4.216478 4.790210 0.000000 5 N 5.402162 3.384976 5.628446 3.005877 0.000000 6 N 6.190292 4.666641 5.795186 3.133691 1.349384 7 N 7.523495 4.480487 5.745550 4.792791 2.185483 8 N 2.553709 5.244423 7.347860 2.739560 4.498950 9 N 9.324749 12.567241 13.117703 8.949732 10.385718 10 C 7.370737 5.127730 5.833391 4.238560 2.081429 11 C 6.348259 3.255983 5.594966 4.111645 1.343268 12 C 3.986440 2.891723 5.898287 2.413568 1.441099 13 C 3.995943 2.859312 4.870549 1.403423 2.489779 14 C 2.843029 3.090301 5.787956 2.431231 3.820440 15 C 3.744602 3.997015 5.440298 2.913646 5.026203 16 C 1.733735 4.247025 7.086152 2.922044 4.300640 17 C 1.712247 6.297242 9.450003 4.947051 5.953339 18 C 2.537707 6.304144 8.717047 4.043388 5.447165 19 C 8.167796 11.461169 12.219183 7.921938 9.384528 20 C 3.973999 7.564436 9.427617 4.712287 6.209877 21 C 4.687434 8.633311 10.784827 6.032310 7.195575 22 C 6.057931 9.844673 11.587250 6.912241 8.130545 23 C 6.745544 10.113353 11.173972 6.711415 8.205060 24 C 6.279706 9.222952 9.870768 5.556069 7.356065 25 C 4.968046 7.921067 8.925856 4.423734 6.314064 26 C 5.220291 2.364675 3.615696 2.351619 2.869424 27 C 6.353422 3.613992 2.343185 2.645386 3.667011 28 C 7.513391 4.067369 1.342443 4.026726 4.610240 29 C 7.768995 3.610772 2.346468 4.934562 4.933013 30 C 6.878594 2.343342 3.601473 4.783583 4.366521 31 C 5.574283 1.356325 4.053897 3.670498 3.329877 32 H 8.277757 6.179552 6.248198 4.923229 3.119993 33 H 6.286997 2.595855 5.795735 4.638739 2.124893 34 H 4.107778 4.754713 5.729430 0.970766 3.409055 35 H 2.845595 2.402535 6.114199 3.347085 4.009426 36 H 2.445497 7.197121 10.525152 6.004012 6.860415 37 H 4.409719 8.639179 11.307418 6.535668 7.412259 38 H 6.752951 10.695524 12.633962 7.931063 8.969156 39 H 7.102370 9.665867 9.715878 5.741939 7.698310 40 H 4.908317 7.319259 7.915451 3.574922 5.817586 41 H 6.484791 4.497948 2.584330 2.253859 3.937240 42 H 8.795468 4.497587 2.585430 5.974240 5.893599 43 H 7.327731 2.555324 4.498359 5.746705 5.015135 44 H 3.741940 2.306567 6.410945 3.342509 2.055689 45 H 3.626017 3.879627 6.714472 2.570448 2.054238 46 H 4.213821 4.802294 5.357484 2.566721 5.203905 47 H 3.526829 4.596469 6.379143 3.901454 5.927041 48 H 4.642034 3.712541 4.666190 3.289755 5.169627 6 7 8 9 10 6 N 0.000000 7 N 2.255552 0.000000 8 N 4.803270 6.653905 0.000000 9 N 9.711721 11.929778 7.603997 0.000000 10 C 1.318585 1.356518 6.105521 10.748058 0.000000 11 C 2.200089 1.317994 5.743429 11.679463 2.086160 12 C 2.438578 3.586914 3.282302 9.899823 3.469763 13 C 3.216587 4.405166 2.932418 9.934983 4.231960 14 C 4.651874 5.812407 2.463268 10.006873 5.721074 15 C 5.709654 6.866428 3.146578 10.305019 6.732810 16 C 4.955638 6.463000 1.300548 8.861312 6.178364 17 C 6.421918 8.107863 2.302922 7.739691 7.689715 18 C 5.682051 7.593166 1.376232 6.841655 6.992938 19 C 8.790291 11.020274 6.463147 1.159329 9.884597 20 C 6.141916 8.242450 2.454629 5.376143 7.437988 21 C 7.097200 9.168455 3.722949 4.820272 8.352160 22 C 7.838767 9.986218 4.862232 3.502680 9.043089 23 C 7.738974 9.966982 5.068678 2.586268 8.908711 24 C 6.870797 9.120852 4.230927 3.499905 8.054589 25 C 6.019518 8.224909 2.853638 4.819071 7.278920 26 C 3.660152 4.147728 4.388962 11.269596 4.282976 27 C 4.059020 4.520935 5.130738 11.456742 4.506735 28 C 5.026282 4.942096 6.477006 12.773024 5.170692 29 C 5.603838 5.050956 7.157577 13.846750 5.615799 30 C 5.317537 4.707725 6.651401 13.700979 5.430103 31 C 4.394446 4.243272 5.332569 12.475405 4.783644 32 H 2.096259 2.146472 6.827135 10.739598 1.077557 33 H 3.222837 2.148325 6.086185 12.455772 3.144192 34 H 3.459029 5.359174 1.912502 8.096796 4.695961 35 H 5.069878 5.873491 3.313125 10.909187 6.018456 36 H 7.309219 8.977595 3.341675 7.695225 8.559195 37 H 7.458989 9.401990 4.063500 5.623321 8.697656 38 H 8.681311 10.784376 5.818759 3.485118 9.852477 39 H 7.086301 9.333165 4.867310 3.480722 8.198980 40 H 5.535333 7.706135 2.501323 5.631435 6.783121 41 H 4.015212 4.893755 4.869335 10.667195 4.576204 42 H 6.516989 5.737993 8.225765 14.847729 6.384571 43 H 6.063749 5.178095 7.414730 14.599652 6.083275 44 H 3.280994 3.913792 3.776577 10.646044 4.114821 45 H 2.598367 4.194800 2.690842 8.932951 3.804008 46 H 5.639951 7.039143 2.939109 9.553912 6.708386 47 H 6.665605 7.826147 3.464323 10.514277 7.724053 48 H 5.908618 6.766214 4.142525 11.244141 6.774168 11 12 13 14 15 11 C 0.000000 12 C 2.507857 0.000000 13 C 3.417663 1.546871 0.000000 14 C 4.687646 2.527457 1.560053 0.000000 15 C 5.836837 3.894424 2.547184 1.528934 0.000000 16 C 5.376331 2.899447 2.496335 1.498633 2.477531 17 C 7.087448 4.654996 4.764010 3.902710 4.684890 18 C 6.702445 4.260806 4.219431 3.654338 4.335603 19 C 10.694361 8.827223 8.857182 8.881069 9.210572 20 C 7.527283 5.234355 5.226366 4.911193 5.453037 21 C 8.482934 6.269581 6.467080 6.122250 6.745047 22 C 9.433204 7.345291 7.528184 7.314367 7.850460 23 C 9.531275 7.538811 7.560121 7.507220 7.886849 24 C 8.692058 6.705027 6.533695 6.563313 6.821498 25 C 7.656665 5.510960 5.283257 5.206085 5.518727 26 C 3.251811 2.527236 1.518259 2.520470 2.990980 27 C 3.978861 3.639655 2.527617 3.554818 3.549499 28 C 4.557174 4.775023 3.796066 4.698603 4.551152 29 C 4.569057 5.106403 4.336127 5.078860 5.061478 30 C 3.940150 4.380878 3.834143 4.418250 4.688640 31 C 3.228036 3.077149 2.548675 3.146539 3.698037 32 H 3.126394 4.455781 5.133516 6.645375 7.579337 33 H 1.077411 2.826358 3.664991 4.691527 5.846038 34 H 4.653013 2.610408 1.918310 2.494011 3.061048 35 H 4.636219 2.743030 2.161311 1.089625 2.155219 36 H 7.967252 5.600848 5.816698 4.936859 5.688675 37 H 8.637915 6.421976 6.758345 6.289474 7.028664 38 H 10.243154 8.202794 8.486799 8.243924 8.829296 39 H 9.011329 7.168981 6.875862 7.035756 7.155130 40 H 7.141313 5.035364 4.569910 4.578447 4.738935 41 H 4.489725 3.899975 2.723078 3.775219 3.637167 42 H 5.393420 6.153721 5.415555 6.122480 6.017011 43 H 4.399005 5.036130 4.677764 5.109238 5.442701 44 H 2.659185 1.086420 2.180250 2.662033 4.125628 45 H 3.281579 1.087356 2.157616 2.842259 4.217784 46 H 6.144183 4.175856 2.764302 2.156694 1.088264 47 H 6.732696 4.685094 3.496434 2.163579 1.088208 48 H 5.773521 4.227303 2.804540 2.165426 1.088675 16 17 18 19 20 16 C 0.000000 17 C 2.424588 0.000000 18 C 2.220309 1.367220 0.000000 19 C 7.712248 6.592966 5.682348 0.000000 20 C 3.583506 2.528854 1.465616 4.216823 0.000000 21 C 4.707156 3.017662 2.495333 3.708075 1.398727 22 C 5.958405 4.392211 3.762481 2.446504 2.416269 23 C 6.301844 5.190767 4.255407 1.426949 2.789875 24 C 5.520266 4.930979 3.751902 2.446806 2.416799 25 C 4.140637 3.754137 2.478135 3.708993 1.398440 26 C 3.834023 6.192196 5.705920 10.221023 6.708080 27 C 4.813537 7.170048 6.495169 10.471413 7.315387 28 C 6.062364 8.456209 7.843938 11.808054 8.693049 29 C 6.525794 8.919297 8.492142 12.843713 9.486880 30 C 5.845154 8.160898 7.911638 12.648924 9.034356 31 C 4.517833 6.807694 6.563894 11.403113 7.706643 32 H 7.042199 8.456218 7.663187 9.961252 7.937861 33 H 5.496064 7.248014 7.042470 11.433232 8.021209 34 H 2.445284 4.164452 3.146590 7.041224 3.742817 35 H 2.118540 4.258597 4.322662 9.769679 5.686626 36 H 3.480039 1.076301 2.205808 6.587204 2.928704 37 H 4.813301 2.726579 2.719341 4.571796 2.154907 38 H 6.844361 5.053212 4.633889 2.666702 3.396280 39 H 6.159255 5.867461 4.618512 2.667735 3.396915 40 H 3.758275 4.021357 2.674685 4.581620 2.143985 41 H 4.820382 7.065952 6.217079 9.723478 6.856040 42 H 7.583654 9.980603 9.564089 13.860274 10.553828 43 H 6.498772 8.723806 8.613299 13.530729 9.806520 44 H 3.069421 4.701365 4.621957 9.549304 5.760679 45 H 2.631954 3.928087 3.449349 7.856705 4.308769 46 H 2.742210 4.783162 4.151141 8.496250 5.032404 47 H 2.701763 4.531956 4.413304 9.410574 5.585553 48 H 3.427621 5.715464 5.382315 10.167442 6.487213 21 22 23 24 25 21 C 0.000000 22 C 1.380956 0.000000 23 C 2.404317 1.399065 0.000000 24 C 2.783553 2.422536 1.397747 0.000000 25 C 2.410398 2.783395 2.404055 1.381986 0.000000 26 C 7.973412 9.009476 8.963877 7.862642 6.657882 27 C 8.645512 9.553170 9.309026 8.090250 7.004888 28 C 10.024855 10.934317 10.668676 9.429813 8.367736 29 C 10.776940 11.782948 11.644557 10.464743 9.325667 30 C 10.253743 11.355101 11.378803 10.297425 9.075127 31 C 8.900745 10.023730 10.106124 9.076182 7.824360 32 H 8.804380 9.355583 9.108810 8.269050 7.649230 33 H 8.968219 10.014437 10.210866 9.391928 8.272597 34 H 5.068797 5.953268 5.792460 4.677420 3.492984 35 H 6.788470 8.051945 8.372866 7.514285 6.143881 36 H 2.915006 4.234319 5.256902 5.273168 4.279266 37 H 1.080821 2.127561 3.379890 3.864184 3.393920 38 H 2.140439 1.080268 2.152216 3.400458 3.863633 39 H 3.863966 3.400810 2.151129 1.080426 2.141554 40 H 3.387000 3.863167 3.384898 2.137624 1.079816 41 H 8.209125 9.005241 8.629124 7.353901 6.365197 42 H 11.850714 12.846526 12.680272 11.480111 10.362038 43 H 10.975514 12.126638 12.234124 11.201823 9.949918 44 H 6.696511 7.869696 8.220246 7.481590 6.239175 45 H 5.264620 6.320094 6.567615 5.831413 4.671419 46 H 6.388194 7.365439 7.234697 6.076394 4.852990 47 H 6.787611 7.933090 8.072426 7.099853 5.795005 48 H 7.795939 8.885346 8.868291 7.749163 6.477145 26 27 28 29 30 26 C 0.000000 27 C 1.391509 0.000000 28 C 2.399879 1.382717 0.000000 29 C 2.817896 2.424929 1.382596 0.000000 30 C 2.438315 2.783220 2.377240 1.387491 0.000000 31 C 1.389848 2.372663 2.711477 2.385426 1.380488 32 H 5.176419 5.195676 5.785470 6.326868 6.303960 33 H 3.318922 4.221096 4.638820 4.344633 3.459283 34 H 3.186769 3.601705 4.984006 5.863400 5.620620 35 H 2.732602 3.959462 4.904619 4.983048 4.076140 36 H 7.239718 8.241241 9.521868 9.953051 9.148594 37 H 8.273574 9.085957 10.449939 11.087264 10.440046 38 H 9.982948 10.574306 11.956714 12.773323 12.297068 39 H 8.087672 8.131393 9.419072 10.547060 10.520696 40 H 5.844720 6.070042 7.412396 8.424213 8.269802 41 H 2.141480 1.078039 2.141754 3.396258 3.861163 42 H 3.897366 3.395863 2.140031 1.079728 2.158522 43 H 3.401039 3.862457 3.371748 2.159148 1.079836 44 H 2.894345 4.196667 5.175442 5.232602 4.256107 45 H 3.445023 4.439601 5.674962 6.126425 5.449487 46 H 3.331258 3.569277 4.669360 5.442141 5.292128 47 H 3.988669 4.595678 5.506035 5.901179 5.445279 48 H 2.650087 3.029255 3.779319 4.191417 3.924725 31 32 33 34 35 31 C 0.000000 32 H 5.751673 0.000000 33 H 2.846497 4.156629 0.000000 34 H 4.419677 5.342317 5.194339 0.000000 35 H 2.839782 7.020419 4.394286 3.493938 0.000000 36 H 7.797384 9.302900 8.104124 5.198135 5.201131 37 H 9.066179 9.220914 9.026396 5.599944 6.804692 38 H 10.950415 10.143305 10.808357 6.974100 8.920514 39 H 9.374666 8.310585 9.772192 4.962754 8.047061 40 H 7.077922 7.174771 7.759413 2.709014 5.596345 41 H 3.357468 5.121012 4.929244 3.165978 4.427549 42 H 3.376767 7.016277 5.118982 6.913108 5.981763 43 H 2.129100 6.975927 3.693557 6.536577 4.569150 44 H 2.963173 5.158997 2.568785 3.514078 2.435295 45 H 4.127409 4.667785 3.722999 2.364513 3.233771 46 H 4.329193 7.445587 6.330866 2.618791 3.054185 47 H 4.501515 8.592462 6.655407 3.881179 2.510430 48 H 3.177696 7.624244 5.694299 3.711144 2.480069 36 37 38 39 40 36 H 0.000000 37 H 2.288017 0.000000 38 H 4.691960 2.452299 0.000000 39 H 6.285003 4.944567 4.291857 0.000000 40 H 4.748286 4.284938 4.943420 2.468325 0.000000 41 H 8.139080 8.761178 10.050395 7.292350 5.379290 42 H 11.010461 12.166031 13.841978 11.521859 9.440500 43 H 9.661436 11.077787 13.035208 11.477716 9.189314 44 H 5.570171 6.682550 8.663391 8.033959 5.840743 45 H 4.828236 5.421463 7.152129 6.377830 4.351094 46 H 5.797623 6.828120 8.389272 6.298144 3.969488 47 H 5.431983 6.981275 8.864127 7.506771 5.125391 48 H 6.718981 8.085556 9.876067 8.002558 5.629641 41 42 43 44 45 41 H 0.000000 42 H 4.276102 0.000000 43 H 4.940473 2.518680 0.000000 44 H 4.658162 6.242577 4.705458 0.000000 45 H 4.486976 7.183523 6.112762 1.766903 0.000000 46 H 3.329085 6.391615 6.160007 4.648072 4.347012 47 H 4.701802 6.803878 6.076759 4.762114 4.908912 48 H 3.316501 5.080136 4.679454 4.404853 4.776775 46 47 48 46 H 0.000000 47 H 1.770228 0.000000 48 H 1.768736 1.767075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370272 0.0709637 0.0661475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3137.2183197099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3137.1784144659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.025838 -0.014952 0.017341 Rot= 1.000000 0.000458 0.000131 -0.000479 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= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3154 2654. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2738 369. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55888333 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000942112 -0.000455138 -0.000416360 2 9 -0.000263116 -0.000788546 -0.000060611 3 9 0.000775021 -0.000384898 -0.000479248 4 8 0.002765885 0.002421085 -0.003512731 5 7 0.002396402 0.001664042 0.000098744 6 7 0.000203641 -0.001748483 0.001028427 7 7 0.000546405 0.001347569 -0.000478100 8 7 -0.001205008 -0.000837325 0.001920831 9 7 -0.000122243 -0.000169755 0.000195517 10 6 -0.002752502 -0.000228891 -0.000756641 11 6 -0.000183295 -0.000408530 0.000564106 12 6 -0.000622639 -0.000190194 0.000073708 13 6 -0.000101373 0.000021431 -0.000260795 14 6 0.000888631 -0.000188795 -0.000659708 15 6 -0.000303025 -0.000058773 -0.000163913 16 6 -0.002287558 0.001491715 -0.000180291 17 6 0.000408951 -0.000039124 -0.000163211 18 6 0.000070828 -0.000247852 0.000874279 19 6 0.000421482 0.000246268 -0.000319099 20 6 0.000146352 -0.000094831 -0.000020375 21 6 -0.000115400 0.000057136 -0.000220480 22 6 0.000374477 -0.000209316 0.000081787 23 6 -0.000544588 0.000048211 0.000133348 24 6 0.000340113 -0.000212644 0.000205424 25 6 -0.000381796 0.000336124 0.000079922 26 6 0.000128902 -0.000286932 0.000315447 27 6 -0.000188884 -0.000190777 0.000110122 28 6 -0.001141192 0.000581262 0.000877962 29 6 0.000437100 -0.000260356 -0.000337977 30 6 -0.000059175 -0.000026495 0.000210624 31 6 -0.000187877 0.000104328 0.000075955 32 1 -0.000209451 -0.000117129 -0.000014431 33 1 0.000326279 0.000207914 0.000044600 34 1 -0.000728551 -0.001823908 0.001271339 35 1 -0.000056350 0.000267634 -0.000261745 36 1 -0.000025080 0.000098657 -0.000112815 37 1 0.000036558 -0.000081869 -0.000021718 38 1 -0.000000842 -0.000000680 -0.000083139 39 1 -0.000093571 0.000020367 0.000037330 40 1 0.000075546 -0.000114713 -0.000004073 41 1 0.000046516 -0.000133177 0.000049667 42 1 -0.000108876 0.000051915 0.000052022 43 1 0.000029369 0.000001645 -0.000031350 44 1 0.000495215 0.000495275 0.000088237 45 1 -0.000034139 0.000027316 -0.000034620 46 1 0.000072228 0.000014193 0.000067468 47 1 -0.000069859 -0.000151047 -0.000004997 48 1 -0.000141624 -0.000053911 0.000141564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512731 RMS 0.000745181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002731602 RMS 0.000622723 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= -9.74D-05 DEPred=-3.49D-04 R= 2.79D-01 Trust test= 2.79D-01 RLast= 2.08D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00222 0.00332 0.00386 0.00638 0.00783 Eigenvalues --- 0.01006 0.01213 0.01322 0.01377 0.01539 Eigenvalues --- 0.01717 0.01734 0.01747 0.01759 0.01846 Eigenvalues --- 0.02048 0.02120 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 0.02294 Eigenvalues --- 0.02298 0.02311 0.02317 0.02332 0.02392 Eigenvalues --- 0.02491 0.02548 0.02585 0.04236 0.04463 Eigenvalues --- 0.04738 0.05145 0.05421 0.05635 0.05690 Eigenvalues --- 0.05828 0.06650 0.07154 0.09558 0.12750 Eigenvalues --- 0.15326 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 0.16307 Eigenvalues --- 0.17102 0.17495 0.18418 0.21984 0.22138 Eigenvalues --- 0.22368 0.22827 0.23348 0.23491 0.23622 Eigenvalues --- 0.23805 0.24277 0.24546 0.24781 0.24966 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26449 0.27696 0.29496 0.29836 Eigenvalues --- 0.31075 0.31561 0.33368 0.34503 0.34900 Eigenvalues --- 0.34972 0.35028 0.35059 0.35086 0.35549 Eigenvalues --- 0.35828 0.35950 0.35958 0.35996 0.36005 Eigenvalues --- 0.36042 0.36219 0.36258 0.36296 0.36462 Eigenvalues --- 0.36675 0.39082 0.41244 0.42160 0.42923 Eigenvalues --- 0.43578 0.43802 0.44557 0.46072 0.46116 Eigenvalues --- 0.47189 0.47308 0.47453 0.47814 0.47935 Eigenvalues --- 0.48459 0.48811 0.48923 0.49681 0.52019 Eigenvalues --- 0.52609 0.53709 0.54551 0.56450 0.59295 Eigenvalues --- 0.62333 0.64738 1.28486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.24308258D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54788 0.45212 Iteration 1 RMS(Cart)= 0.10766274 RMS(Int)= 0.00180957 Iteration 2 RMS(Cart)= 0.00367650 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27629 -0.00084 0.00072 -0.00369 -0.00297 3.27331 R2 3.23568 0.00013 0.00121 -0.00368 -0.00248 3.23320 R3 2.56308 -0.00014 0.00159 -0.00514 -0.00355 2.55953 R4 2.53685 0.00098 -0.00255 0.00899 0.00644 2.54329 R5 2.65209 0.00081 -0.00238 0.00849 0.00611 2.65819 R6 1.83448 0.00204 -0.00141 0.00661 0.00520 1.83968 R7 2.54997 -0.00109 -0.00126 0.00283 0.00157 2.55154 R8 2.53841 0.00007 0.00249 -0.00774 -0.00525 2.53316 R9 2.72328 0.00063 -0.00267 0.00929 0.00662 2.72990 R10 2.49176 0.00004 -0.00029 0.00092 0.00063 2.49240 R11 2.56345 -0.00012 -0.00005 0.00004 -0.00001 2.56343 R12 2.49065 -0.00055 -0.00331 0.00994 0.00662 2.49727 R13 2.45768 0.00138 -0.00037 0.00240 0.00203 2.45971 R14 2.60070 0.00028 -0.00026 0.00115 0.00089 2.60159 R15 2.19082 0.00011 -0.00059 0.00192 0.00133 2.19214 R16 2.03629 -0.00022 -0.00054 0.00134 0.00080 2.03709 R17 2.03601 -0.00022 0.00014 -0.00081 -0.00066 2.03535 R18 2.92316 0.00119 0.00022 0.00175 0.00197 2.92514 R19 2.05304 -0.00020 0.00082 -0.00289 -0.00207 2.05096 R20 2.05481 -0.00005 0.00038 -0.00126 -0.00088 2.05392 R21 2.94807 0.00160 0.00139 -0.00094 0.00045 2.94852 R22 2.86909 -0.00122 -0.00112 0.00124 0.00012 2.86922 R23 2.88927 0.00018 0.00005 0.00019 0.00024 2.88950 R24 2.83201 0.00214 0.00026 0.00296 0.00322 2.83523 R25 2.05909 0.00027 0.00075 -0.00190 -0.00116 2.05794 R26 2.05652 0.00006 -0.00028 0.00097 0.00070 2.05722 R27 2.05642 0.00014 0.00050 -0.00135 -0.00085 2.05557 R28 2.05730 -0.00016 -0.00012 0.00011 -0.00001 2.05729 R29 2.58367 -0.00057 -0.00021 -0.00006 -0.00026 2.58341 R30 2.03391 -0.00010 -0.00026 0.00066 0.00040 2.03432 R31 2.76961 0.00021 0.00036 -0.00079 -0.00043 2.76918 R32 2.69654 0.00009 0.00102 -0.00307 -0.00205 2.69449 R33 2.64321 -0.00007 -0.00095 0.00290 0.00195 2.64516 R34 2.64267 -0.00014 -0.00114 0.00343 0.00228 2.64495 R35 2.60963 0.00025 0.00019 -0.00031 -0.00012 2.60951 R36 2.04246 -0.00007 0.00042 -0.00142 -0.00100 2.04145 R37 2.64385 -0.00029 -0.00105 0.00292 0.00187 2.64572 R38 2.04141 -0.00008 0.00007 -0.00036 -0.00029 2.04112 R39 2.64136 -0.00016 -0.00086 0.00250 0.00164 2.64300 R40 2.61157 0.00027 0.00037 -0.00083 -0.00046 2.61111 R41 2.04171 -0.00010 -0.00003 -0.00008 -0.00010 2.04161 R42 2.04056 0.00001 0.00009 -0.00027 -0.00018 2.04038 R43 2.62957 -0.00044 -0.00072 0.00169 0.00097 2.63055 R44 2.62643 -0.00036 -0.00032 0.00053 0.00022 2.62665 R45 2.61296 -0.00025 0.00004 -0.00043 -0.00039 2.61257 R46 2.03720 0.00014 0.00008 -0.00004 0.00004 2.03724 R47 2.61273 -0.00012 0.00001 -0.00016 -0.00015 2.61258 R48 2.62198 0.00026 0.00002 0.00027 0.00030 2.62227 R49 2.04039 -0.00005 -0.00008 0.00018 0.00010 2.04049 R50 2.60874 -0.00004 -0.00045 0.00138 0.00093 2.60967 R51 2.04059 -0.00001 0.00013 -0.00042 -0.00029 2.04030 A1 1.56086 0.00095 -0.00008 0.00227 0.00219 1.56305 A2 1.85650 0.00032 0.00373 -0.01053 -0.00680 1.84970 A3 1.91262 0.00110 0.00151 -0.00226 -0.00075 1.91188 A4 2.12570 -0.00080 -0.00273 0.00681 0.00408 2.12978 A5 2.24212 -0.00030 0.00126 -0.00455 -0.00329 2.23883 A6 1.78972 -0.00180 -0.00398 0.00811 0.00413 1.79385 A7 1.78921 -0.00143 -0.00250 0.00446 0.00196 1.79118 A8 1.95578 0.00124 0.00171 -0.00220 -0.00049 1.95528 A9 2.00616 0.00194 0.00446 -0.00913 -0.00467 2.00148 A10 2.12459 -0.00105 -0.00230 0.00447 0.00217 2.12676 A11 2.15241 -0.00089 -0.00216 0.00465 0.00249 2.15490 A12 1.92703 0.00018 0.00051 -0.00117 -0.00066 1.92637 A13 2.13589 0.00022 0.00038 -0.00032 0.00006 2.13594 A14 2.22019 -0.00040 -0.00088 0.00141 0.00053 2.22071 A15 1.96915 0.00113 0.00221 -0.00386 -0.00165 1.96750 A16 1.88535 -0.00077 0.00062 -0.00340 -0.00278 1.88257 A17 1.88239 -0.00036 -0.00175 0.00280 0.00104 1.88343 A18 1.92963 0.00047 -0.00178 0.00980 0.00802 1.93765 A19 1.89768 -0.00064 -0.00056 -0.00135 -0.00191 1.89576 A20 1.89798 0.00013 0.00127 -0.00424 -0.00297 1.89501 A21 1.91445 -0.00028 0.00268 -0.00666 -0.00396 1.91049 A22 1.92226 0.00206 0.00223 0.00328 0.00552 1.92778 A23 1.86982 -0.00132 -0.00331 0.00286 -0.00045 1.86938 A24 1.90025 -0.00082 0.00137 -0.00504 -0.00366 1.89659 A25 1.93862 0.00157 -0.00032 0.00392 0.00359 1.94221 A26 1.91845 -0.00117 -0.00269 0.00181 -0.00088 1.91757 A27 1.93893 -0.00052 -0.00032 0.00391 0.00358 1.94251 A28 1.90913 0.00257 0.00459 -0.00049 0.00408 1.91321 A29 1.88484 -0.00092 -0.00242 -0.00001 -0.00242 1.88242 A30 1.91691 -0.00070 -0.00003 0.00259 0.00255 1.91946 A31 1.91363 0.00059 0.00018 -0.00324 -0.00305 1.91058 A32 1.89974 -0.00104 -0.00208 -0.00295 -0.00503 1.89471 A33 1.91705 -0.00013 -0.00150 0.00423 0.00272 1.91977 A34 1.92663 0.00012 0.00203 -0.00597 -0.00394 1.92269 A35 1.92871 0.00003 -0.00073 0.00244 0.00170 1.93041 A36 1.89977 -0.00001 0.00056 -0.00188 -0.00132 1.89844 A37 1.89681 0.00007 -0.00109 0.00370 0.00261 1.89943 A38 1.89427 -0.00008 0.00072 -0.00252 -0.00179 1.89248 A39 1.98724 -0.00154 -0.00099 -0.00017 -0.00117 1.98606 A40 2.14696 -0.00119 -0.00217 0.00396 0.00179 2.14874 A41 2.14899 0.00273 0.00316 -0.00378 -0.00063 2.14837 A42 1.92841 0.00007 0.00034 -0.00123 -0.00088 1.92752 A43 2.10929 -0.00015 0.00076 -0.00273 -0.00196 2.10733 A44 2.24525 0.00007 -0.00116 0.00406 0.00290 2.24816 A45 1.99244 -0.00072 -0.00098 0.00134 0.00036 1.99280 A46 2.08473 0.00031 0.00027 -0.00011 0.00016 2.08489 A47 2.20596 0.00041 0.00070 -0.00123 -0.00052 2.20544 A48 2.11486 0.00006 0.00085 -0.00253 -0.00169 2.11317 A49 2.09099 0.00011 0.00018 -0.00032 -0.00014 2.09085 A50 2.07733 -0.00016 -0.00103 0.00285 0.00183 2.07916 A51 2.10739 0.00007 0.00054 -0.00152 -0.00098 2.10641 A52 2.09716 -0.00002 -0.00100 0.00308 0.00209 2.09925 A53 2.07851 -0.00005 0.00043 -0.00150 -0.00106 2.07744 A54 2.08970 0.00003 0.00112 -0.00345 -0.00234 2.08736 A55 2.10047 -0.00003 0.00117 -0.00373 -0.00256 2.09790 A56 2.09298 -0.00000 -0.00229 0.00719 0.00490 2.09789 A57 2.09307 0.00015 0.00074 -0.00196 -0.00122 2.09185 A58 2.09511 -0.00013 0.00148 -0.00494 -0.00346 2.09165 A59 2.09500 -0.00001 -0.00222 0.00690 0.00468 2.09969 A60 2.08969 -0.00001 0.00164 -0.00518 -0.00354 2.08614 A61 2.09293 0.00000 -0.00216 0.00678 0.00462 2.09755 A62 2.10056 0.00001 0.00052 -0.00160 -0.00108 2.09948 A63 2.10722 0.00009 -0.00006 0.00042 0.00036 2.10758 A64 2.08106 0.00008 -0.00123 0.00417 0.00294 2.08400 A65 2.09488 -0.00017 0.00129 -0.00459 -0.00330 2.09158 A66 2.10392 -0.00023 -0.00150 0.00421 0.00269 2.10661 A67 2.13561 -0.00017 0.00044 -0.00172 -0.00130 2.13431 A68 2.04364 0.00039 0.00107 -0.00255 -0.00150 2.04215 A69 2.09054 -0.00020 -0.00016 -0.00009 -0.00025 2.09030 A70 2.08954 0.00008 -0.00097 0.00323 0.00226 2.09180 A71 2.10310 0.00012 0.00111 -0.00313 -0.00202 2.10107 A72 2.06976 -0.00020 0.00094 -0.00343 -0.00249 2.06727 A73 2.07464 0.00003 -0.00014 0.00048 0.00034 2.07498 A74 2.13879 0.00017 -0.00080 0.00295 0.00215 2.14094 A75 2.06344 -0.00014 0.00072 -0.00248 -0.00177 2.06167 A76 2.09808 0.00019 -0.00148 0.00522 0.00373 2.10181 A77 2.12165 -0.00006 0.00076 -0.00270 -0.00195 2.11971 A78 2.07759 -0.00006 -0.00009 0.00020 0.00011 2.07769 A79 2.12256 -0.00001 0.00080 -0.00260 -0.00181 2.12075 A80 2.08304 0.00007 -0.00071 0.00242 0.00171 2.08474 A81 2.07469 -0.00032 0.00086 -0.00333 -0.00249 2.07221 A82 2.05581 0.00049 -0.00009 0.00147 0.00137 2.05718 A83 2.15236 -0.00016 -0.00074 0.00201 0.00126 2.15362 A84 3.14604 -0.00042 -0.00292 -0.00441 -0.00733 3.13871 A85 3.13728 0.00032 0.00313 0.00060 0.00373 3.14101 D1 -0.00237 0.00012 0.00078 0.00250 0.00329 0.00092 D2 3.14017 -0.00019 -0.00213 -0.00131 -0.00346 3.13671 D3 0.00751 -0.00008 -0.00055 -0.00163 -0.00219 0.00532 D4 -3.11278 -0.00004 0.00151 -0.00640 -0.00489 -3.11767 D5 1.19069 0.00037 -0.01912 0.08151 0.06238 1.25307 D6 -0.90049 0.00028 -0.02393 0.08988 0.06596 -0.83453 D7 -2.98655 0.00132 -0.01997 0.08415 0.06418 -2.92237 D8 0.00724 -0.00008 -0.00036 -0.00117 -0.00154 0.00570 D9 3.07565 -0.00004 0.00034 -0.00148 -0.00114 3.07451 D10 -0.00826 0.00000 -0.00022 0.00146 0.00124 -0.00701 D11 -3.13694 0.00007 -0.00188 0.00802 0.00614 -3.13079 D12 -3.07040 -0.00002 -0.00077 0.00118 0.00041 -3.06999 D13 0.08410 0.00005 -0.00244 0.00774 0.00530 0.08941 D14 -1.39386 0.00059 -0.00781 0.03771 0.02990 -1.36396 D15 2.75093 -0.00020 -0.00744 0.03022 0.02279 2.77372 D16 0.70232 0.00025 -0.00833 0.03553 0.02720 0.72952 D17 1.65964 0.00070 -0.00700 0.03758 0.03058 1.69023 D18 -0.47875 -0.00009 -0.00663 0.03010 0.02347 -0.45528 D19 -2.52736 0.00036 -0.00752 0.03540 0.02788 -2.49948 D20 -0.00414 0.00012 0.00081 0.00061 0.00142 -0.00272 D21 3.12985 0.00003 0.00047 -0.00062 -0.00015 3.12969 D22 -0.00058 -0.00012 -0.00094 0.00021 -0.00072 -0.00130 D23 -3.13443 -0.00002 -0.00058 0.00147 0.00089 -3.13354 D24 0.00526 0.00006 0.00064 -0.00097 -0.00033 0.00494 D25 3.13316 -0.00001 0.00241 -0.00794 -0.00553 3.12764 D26 -0.00349 -0.00011 -0.00078 -0.00264 -0.00341 -0.00690 D27 3.13716 0.00019 0.00216 0.00119 0.00333 3.14049 D28 0.00958 0.00004 0.00034 0.00135 0.00169 0.01127 D29 3.14077 0.00001 0.00001 0.00118 0.00119 -3.14122 D30 1.24459 -0.00110 -0.01720 0.01603 -0.00117 1.24342 D31 -2.93402 0.00074 -0.01195 0.01287 0.00092 -2.93309 D32 -0.81915 -0.00027 -0.01460 0.01429 -0.00031 -0.81946 D33 -2.92521 -0.00098 -0.01615 0.01602 -0.00013 -2.92534 D34 -0.82062 0.00086 -0.01090 0.01286 0.00196 -0.81866 D35 1.29424 -0.00014 -0.01356 0.01428 0.00072 1.29497 D36 -0.84278 -0.00093 -0.01601 0.01586 -0.00015 -0.84293 D37 1.26180 0.00091 -0.01076 0.01270 0.00194 1.26374 D38 -2.90652 -0.00010 -0.01341 0.01412 0.00070 -2.90581 D39 -1.00741 0.00088 0.02127 0.05553 0.07679 -0.93062 D40 1.11162 0.00138 0.02411 0.06098 0.08508 1.19670 D41 -3.10654 0.00105 0.02277 0.05717 0.07993 -3.02661 D42 -3.10717 0.00048 0.01572 0.06486 0.08058 -3.02659 D43 -0.98815 0.00098 0.01856 0.07031 0.08888 -0.89927 D44 1.07687 0.00065 0.01722 0.06650 0.08373 1.16060 D45 1.04885 -0.00020 0.01694 0.06211 0.07904 1.12789 D46 -3.11531 0.00030 0.01978 0.06756 0.08734 -3.02797 D47 -1.05029 -0.00003 0.01844 0.06375 0.08218 -0.96810 D48 0.09303 0.00010 -0.01308 0.00112 -0.01197 0.08106 D49 -3.05319 -0.00018 -0.01197 -0.01211 -0.02409 -3.07728 D50 2.18356 -0.00015 -0.01205 -0.00296 -0.01500 2.16855 D51 -0.96266 -0.00042 -0.01094 -0.01618 -0.02713 -0.98979 D52 -1.99548 -0.00094 -0.01232 -0.00554 -0.01784 -2.01332 D53 1.14148 -0.00121 -0.01121 -0.01876 -0.02997 1.11152 D54 1.01387 0.00114 -0.00122 0.00809 0.00688 1.02075 D55 3.10883 0.00112 -0.00021 0.00469 0.00448 3.11331 D56 -1.07875 0.00112 0.00154 -0.00074 0.00080 -1.07795 D57 -1.10060 -0.00128 -0.00676 0.00442 -0.00235 -1.10294 D58 0.99437 -0.00130 -0.00575 0.00101 -0.00475 0.98962 D59 3.08997 -0.00130 -0.00400 -0.00442 -0.00843 3.08155 D60 3.09586 0.00006 -0.00430 0.00844 0.00414 3.10000 D61 -1.09236 0.00004 -0.00329 0.00504 0.00174 -1.09062 D62 1.00325 0.00004 -0.00154 -0.00039 -0.00194 1.00131 D63 2.32209 -0.00016 -0.00873 0.02137 0.01264 2.33473 D64 -0.81848 -0.00050 -0.01193 0.01720 0.00528 -0.81320 D65 -1.82882 0.00040 -0.00615 0.02758 0.02143 -1.80739 D66 1.31380 0.00007 -0.00935 0.02341 0.01406 1.32787 D67 0.26637 0.00007 -0.00722 0.02337 0.01615 0.28252 D68 -2.87419 -0.00026 -0.01041 0.01920 0.00879 -2.86541 D69 -0.01119 0.00005 0.00026 0.00054 0.00080 -0.01039 D70 -3.14153 0.00008 0.00061 0.00072 0.00133 -3.14020 D71 3.10698 0.00000 -0.00197 0.00567 0.00370 3.11068 D72 -0.02336 0.00003 -0.00162 0.00585 0.00423 -0.01913 D73 2.88805 0.00010 -0.00359 0.01469 0.01110 2.89915 D74 -0.25342 0.00009 -0.00392 0.01542 0.01150 -0.24193 D75 -0.26533 0.00006 -0.00397 0.01452 0.01055 -0.25478 D76 2.87638 0.00005 -0.00430 0.01524 0.01094 2.88732 D77 3.13212 0.00001 -0.00093 0.00317 0.00223 3.13435 D78 -0.02698 0.00003 -0.00234 0.00780 0.00546 -0.02152 D79 -0.00959 0.00002 -0.00061 0.00245 0.00184 -0.00776 D80 3.11449 0.00004 -0.00201 0.00708 0.00507 3.11956 D81 -3.13570 -0.00001 0.00113 -0.00365 -0.00253 -3.13822 D82 -0.00142 -0.00003 0.00098 -0.00379 -0.00281 -0.00423 D83 0.00601 -0.00002 0.00081 -0.00295 -0.00214 0.00387 D84 3.14029 -0.00004 0.00065 -0.00308 -0.00242 3.13787 D85 0.00648 -0.00001 -0.00015 0.00029 0.00014 0.00662 D86 3.13904 -0.00000 -0.00050 0.00139 0.00089 3.13993 D87 -3.11779 -0.00002 0.00126 -0.00434 -0.00308 -3.12087 D88 0.01477 -0.00002 0.00091 -0.00324 -0.00233 0.01244 D89 3.13936 -0.00003 0.00068 -0.00275 -0.00206 3.13729 D90 0.00029 -0.00001 0.00072 -0.00259 -0.00188 -0.00159 D91 0.00675 -0.00003 0.00102 -0.00379 -0.00278 0.00398 D92 -3.13231 -0.00001 0.00105 -0.00364 -0.00259 -3.13490 D93 3.14031 0.00003 -0.00049 0.00226 0.00177 -3.14111 D94 0.00204 0.00003 -0.00091 0.00357 0.00266 0.00470 D95 -0.00382 0.00002 -0.00052 0.00211 0.00158 -0.00223 D96 3.14110 0.00002 -0.00094 0.00342 0.00248 -3.13961 D97 0.00061 -0.00000 -0.00024 0.00068 0.00044 0.00105 D98 -3.13361 0.00002 -0.00008 0.00078 0.00070 -3.13291 D99 3.13887 -0.00000 0.00017 -0.00062 -0.00045 3.13842 D100 0.00465 0.00002 0.00034 -0.00053 -0.00019 0.00446 D101 3.13273 -0.00003 0.00083 -0.00480 -0.00398 3.12875 D102 -0.01043 -0.00011 -0.00300 0.00487 0.00187 -0.00856 D103 -0.00447 0.00023 -0.00022 0.00775 0.00752 0.00305 D104 3.13556 0.00016 -0.00405 0.01742 0.01337 -3.13426 D105 0.03590 -0.00034 -0.00150 -0.00176 -0.00327 0.03263 D106 -3.13391 0.00008 -0.00032 0.00440 0.00406 -3.12984 D107 -3.11017 -0.00061 -0.00043 -0.01454 -0.01496 -3.12512 D108 0.00320 -0.00019 0.00075 -0.00837 -0.00762 -0.00442 D109 -3.14064 -0.00009 0.00053 -0.00414 -0.00361 3.13894 D110 0.00057 -0.00012 -0.00047 -0.00203 -0.00250 -0.00194 D111 0.00252 -0.00001 0.00441 -0.01389 -0.00948 -0.00696 D112 -3.13946 -0.00004 0.00341 -0.01179 -0.00838 3.13535 D113 -3.13718 -0.00009 -0.00036 -0.00149 -0.00185 -3.13903 D114 -0.00139 0.00002 -0.00160 0.00544 0.00384 0.00246 D115 0.00480 -0.00005 0.00064 -0.00359 -0.00296 0.00184 D116 3.14059 0.00006 -0.00061 0.00333 0.00274 -3.13986 D117 -0.00600 0.00010 -0.00012 0.00316 0.00304 -0.00296 D118 3.13159 0.00019 -0.00075 0.00743 0.00668 3.13826 D119 3.14147 -0.00001 0.00115 -0.00390 -0.00273 3.13874 D120 -0.00413 0.00007 0.00053 0.00037 0.00090 -0.00322 D121 3.11576 0.00043 0.00060 0.00895 0.00955 3.12531 D122 0.00210 0.00003 -0.00058 0.00292 0.00234 0.00444 D123 -0.02192 0.00034 0.00120 0.00479 0.00600 -0.01592 D124 -3.13557 -0.00006 0.00002 -0.00124 -0.00122 -3.13679 Item Value Threshold Converged? Maximum Force 0.002732 0.000002 NO RMS Force 0.000623 0.000001 NO Maximum Displacement 0.388873 0.000006 NO RMS Displacement 0.108225 0.000004 NO Predicted change in Energy=-4.470691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.923864 8.018337 6.632804 2 9 0 -1.714825 11.016207 3.104179 3 9 0 2.253927 9.315129 -0.154937 4 8 0 1.187378 8.243259 4.394253 5 7 0 1.127679 11.179937 5.026458 6 7 0 2.414198 10.939753 5.358510 7 7 0 2.230664 12.927551 4.315172 8 7 0 -0.473357 7.320433 6.485357 9 7 0 3.571571 4.187216 12.107354 10 6 0 3.035807 12.014740 4.914039 11 6 0 1.038944 12.363212 4.402839 12 6 0 0.083090 10.208858 5.256048 13 6 0 0.073378 9.079346 4.197676 14 6 0 -1.250700 8.267359 4.346012 15 6 0 -1.252266 7.036903 3.438269 16 6 0 -1.427901 7.849558 5.776065 17 6 0 -2.192245 7.331879 8.018737 18 6 0 -0.884104 7.025708 7.765880 19 6 0 2.815691 4.668491 11.370679 20 6 0 0.064504 6.422859 8.706131 21 6 0 -0.210948 6.372180 10.077583 22 6 0 0.684893 5.794557 10.955472 23 6 0 1.884375 5.261484 10.468404 24 6 0 2.174838 5.310831 9.101174 25 6 0 1.267943 5.887485 8.232716 26 6 0 0.179312 9.641224 2.791128 27 6 0 1.192459 9.222798 1.933116 28 6 0 1.261700 9.735814 0.651181 29 6 0 0.355282 10.661034 0.167726 30 6 0 -0.659521 11.086140 1.013318 31 6 0 -0.726296 10.570407 2.292642 32 1 0 4.099024 12.147056 5.032791 33 1 0 0.101131 12.763528 4.055981 34 1 0 1.004036 7.739060 5.206599 35 1 0 -2.076439 8.922076 4.071329 36 1 0 -2.758893 7.178193 8.921054 37 1 0 -1.124798 6.797943 10.465695 38 1 0 0.465047 5.761092 12.012448 39 1 0 3.100205 4.897229 8.727231 40 1 0 1.483431 5.921068 7.175250 41 1 0 1.915918 8.498100 2.270208 42 1 0 0.442627 11.036678 -0.840832 43 1 0 -1.394887 11.809048 0.693394 44 1 0 -0.865006 10.736902 5.270561 45 1 0 0.247716 9.765882 6.234823 46 1 0 -0.404999 6.396634 3.677673 47 1 0 -2.169957 6.469663 3.577206 48 1 0 -1.185115 7.332178 2.392561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.785414 0.000000 3 F 8.635081 5.409853 0.000000 4 O 4.686577 4.216197 4.793909 0.000000 5 N 5.384334 3.435374 5.620748 3.004551 0.000000 6 N 6.217186 4.704964 5.750060 3.115439 1.350214 7 N 7.486050 4.548255 5.747348 4.799717 2.185557 8 N 2.552213 5.160654 7.450530 2.825307 4.425773 9 N 9.318737 12.475507 13.356477 9.034810 10.247431 10 C 7.378554 5.180846 5.796012 4.232131 2.085782 11 C 6.289240 3.329292 5.616077 4.122635 1.340491 12 C 3.966813 2.918022 5.898309 2.413653 1.444601 13 C 4.004877 2.853916 4.873976 1.406656 2.492170 14 C 2.844451 3.051840 5.799895 2.438674 3.821362 15 C 3.736643 4.020005 5.513152 2.884625 5.034999 16 C 1.732163 4.153187 7.133061 2.983972 4.264308 17 C 1.710936 6.160770 9.513711 5.038785 5.897727 18 C 2.535703 6.192385 8.822020 4.140209 5.367431 19 C 8.161581 11.364598 12.439721 8.006303 9.246483 20 C 3.971722 7.459673 9.574828 4.813210 6.107383 21 C 4.683615 8.512168 10.928909 6.144632 7.100726 22 C 6.054236 9.729701 11.759995 7.021270 8.021944 23 C 6.740270 10.015133 11.376467 6.802360 8.075609 24 C 6.278551 9.145750 10.085448 5.632878 7.221236 25 C 4.967040 7.842359 9.114474 4.504438 6.189492 26 C 5.198262 2.361426 3.617965 2.353829 2.874672 27 C 6.362539 3.611095 2.344186 2.648909 3.661060 28 C 7.499899 4.064027 1.345852 4.030364 4.609394 29 C 7.715820 3.610298 2.349559 4.939793 4.947033 30 C 6.790970 2.343130 3.604093 4.787873 4.394107 31 C 5.493576 1.354445 4.055626 3.673491 3.358944 32 H 8.302247 6.228901 6.191665 4.911725 3.124781 33 H 6.189301 2.693836 5.853019 4.661244 2.122119 34 H 4.188132 4.748902 5.726456 0.973518 3.447807 35 H 2.845351 2.334851 6.063654 3.349265 4.034425 36 H 2.443184 7.046734 10.586240 6.099127 6.803475 37 H 4.406479 8.504928 11.425841 6.655636 7.338993 38 H 6.746884 10.570020 12.801427 8.044862 8.866060 39 H 7.100517 9.604433 9.956252 5.799097 7.553741 40 H 4.910909 7.263808 8.114491 3.635129 5.692062 41 H 6.533444 4.496517 2.581302 2.259929 3.925620 42 H 8.734923 4.496458 2.591331 5.980298 5.908884 43 H 7.209982 2.557898 4.500350 5.751461 5.053174 44 H 3.672220 2.343804 6.417571 3.346408 2.055883 45 H 3.642968 3.900745 6.712458 2.566913 2.057676 46 H 4.208016 4.835803 5.502400 2.541491 5.200799 47 H 3.507626 4.593687 6.449521 3.883929 5.929706 48 H 4.633975 3.789336 4.716869 3.235052 5.204967 6 7 8 9 10 6 N 0.000000 7 N 2.252461 0.000000 8 N 4.765210 6.592510 0.000000 9 N 9.616817 11.785991 7.601668 0.000000 10 C 1.318920 1.356511 6.067931 10.644292 0.000000 11 C 2.197923 1.321498 5.661586 11.516105 2.090507 12 C 2.445153 3.590071 3.188076 9.765760 3.478034 13 C 3.207505 4.413203 2.937035 9.936463 4.231512 14 C 4.647400 5.817064 2.465304 10.007013 5.721859 15 C 5.688807 6.899239 3.157821 10.321974 6.733820 16 C 4.948271 6.426921 1.301623 8.859610 6.165754 17 C 6.427510 8.036795 2.303468 7.734809 7.674690 18 C 5.656321 7.512716 1.376705 6.838017 6.956230 19 C 8.696902 10.878166 6.458870 1.160031 9.782843 20 C 6.093436 8.141485 2.454949 5.372703 7.380903 21 C 7.072748 9.063098 3.724532 4.816792 8.309157 22 C 7.796764 9.867248 4.863309 3.499041 8.984230 23 C 7.657315 9.836197 5.065851 2.585892 8.819480 24 C 6.763844 8.995740 4.230123 3.500070 7.950834 25 C 5.924557 8.113970 2.852846 4.817721 7.189034 26 C 3.643123 4.163016 4.411277 11.315728 4.277838 27 C 4.021679 4.525180 5.207382 11.598810 4.480935 28 C 4.993663 4.954887 6.548442 12.937015 5.149070 29 C 5.591159 5.084826 7.194353 13.957420 5.616513 30 C 5.324459 4.758802 6.645179 13.732259 5.452832 31 C 4.404392 4.288399 5.310854 12.471783 4.807415 32 H 2.098169 2.148237 6.805358 10.662397 1.077980 33 H 3.220717 2.151510 5.988254 12.264652 3.147900 34 H 3.500867 5.405525 1.998289 8.174855 4.742903 35 H 5.088583 5.886801 3.310990 10.903972 6.034053 36 H 7.321333 8.897468 3.343131 7.692413 8.545578 37 H 7.467424 9.309143 4.066997 5.618436 8.680235 38 H 8.654052 10.664126 5.819011 3.483760 9.803282 39 H 6.952049 9.203719 4.865004 3.485905 8.074871 40 H 5.417940 7.604552 2.502638 5.629584 6.682498 41 H 3.968320 4.888863 4.986282 10.867122 4.539907 42 H 6.506022 5.775539 8.265745 14.978683 6.387467 43 H 6.085073 5.245279 7.385371 14.595771 6.122680 44 H 3.286649 3.910867 3.647105 10.455780 4.120233 45 H 2.615252 4.196819 2.561822 8.755350 3.817759 46 H 5.604732 7.071492 2.956547 9.578840 6.703049 47 H 6.645993 7.849482 3.472694 10.532718 7.722369 48 H 5.896313 6.831704 4.154240 11.264726 6.789729 11 12 13 14 15 11 C 0.000000 12 C 2.506565 0.000000 13 C 3.429021 1.547915 0.000000 14 C 4.692731 2.525190 1.560292 0.000000 15 C 5.877892 3.892146 2.550609 1.529059 0.000000 16 C 5.323923 2.849528 2.501505 1.500337 2.481239 17 C 6.987820 4.592016 4.773594 3.905194 4.685217 18 C 6.595234 4.167393 4.226852 3.656718 4.343257 19 C 10.531684 8.692036 8.855952 8.878814 9.223924 20 C 7.399707 5.122227 5.232893 4.913510 5.464550 21 C 8.346103 6.168773 6.479421 6.125659 6.753273 22 C 9.284912 7.234062 7.538673 7.317529 7.861574 23 C 9.377654 7.408765 7.561601 7.506509 7.900217 24 C 8.549894 6.568948 6.531625 6.564064 6.840531 25 C 7.526981 5.379470 5.281715 5.207095 5.537088 26 C 3.278079 2.531264 1.518323 2.519941 3.041495 27 C 3.998162 3.639353 2.530050 3.564261 3.608366 28 C 4.585606 4.776787 3.797459 4.703222 4.622987 29 C 4.615299 5.115621 4.338399 5.076114 5.139552 30 C 4.000568 4.395663 3.834644 4.404755 4.756895 31 C 3.283771 3.093154 2.547920 3.129755 3.751635 32 H 3.131717 4.464771 5.129726 6.644040 7.569179 33 H 1.077060 2.822556 3.687010 4.703946 5.916713 34 H 4.693617 2.636378 1.918441 2.470535 2.951426 35 H 4.653701 2.779017 2.159262 1.089013 2.152651 36 H 7.856352 5.540223 5.826357 4.938819 5.687778 37 H 8.509537 6.343008 6.777055 6.294883 7.032642 38 H 10.090763 8.097991 8.499110 8.246175 8.837047 39 H 8.870743 7.026059 6.867944 7.034432 7.176025 40 H 7.027450 4.901983 4.563871 4.580954 4.763838 41 H 4.500699 3.898871 2.729091 3.793372 3.679246 42 H 5.441633 6.163319 5.417939 6.118810 6.097669 43 H 4.471087 5.055970 4.678362 5.089791 5.507091 44 H 2.650067 1.085323 2.186123 2.664995 4.146958 45 H 3.275414 1.086890 2.156777 2.838737 4.185449 46 H 6.181496 4.154823 2.774202 2.159050 1.088632 47 H 6.761112 4.677212 3.496853 2.160510 1.087760 48 H 5.856532 4.252434 2.809777 2.166757 1.088670 16 17 18 19 20 16 C 0.000000 17 C 2.425240 0.000000 18 C 2.221217 1.367081 0.000000 19 C 7.708889 6.588518 5.677987 0.000000 20 C 3.584415 2.528190 1.465387 4.212677 0.000000 21 C 4.708150 3.014201 2.494837 3.706102 1.399759 22 C 5.959294 4.389270 3.761779 2.445551 2.416440 23 C 6.299790 5.187123 4.252130 1.425864 2.786814 24 C 5.520980 4.932314 3.752458 2.444166 2.417886 25 C 4.141551 3.755657 2.478870 3.705169 1.399646 26 C 3.834455 6.187508 5.720133 10.260958 6.734858 27 C 4.849777 7.215718 6.569661 10.603970 7.415232 28 C 6.087394 8.484665 7.910000 11.958273 8.791540 29 C 6.522087 8.900087 8.513731 12.941033 9.536826 30 C 5.809443 8.094419 7.882552 12.670368 9.024952 31 C 4.475434 6.739826 6.522740 11.392500 7.678566 32 H 7.040444 8.466515 7.650460 9.886592 7.908047 33 H 5.426208 7.103930 6.903377 11.242921 7.863162 34 H 2.500164 4.276696 3.259426 7.120840 3.855104 35 H 2.115897 4.257249 4.320599 9.762501 5.684286 36 H 3.480406 1.076515 2.207376 6.585989 2.930579 37 H 4.815640 2.722523 2.720075 4.569574 2.156662 38 H 6.843786 5.047603 4.631717 2.670425 3.395600 39 H 6.158683 5.868519 4.618370 2.668536 3.397568 40 H 3.762001 4.026469 2.678488 4.576624 2.146798 41 H 4.888023 7.161191 6.341172 9.914336 7.011095 42 H 7.578914 9.957914 9.587679 13.975201 10.610128 43 H 6.442996 8.622150 8.553437 13.517431 9.764467 44 H 2.984818 4.572551 4.472129 9.358663 5.592682 45 H 2.586590 3.880738 3.336720 7.678210 4.161338 46 H 2.749649 4.786834 4.163978 8.517140 5.050397 47 H 2.699952 4.524502 4.416740 9.425451 5.594719 48 H 3.431433 5.715608 5.390463 10.183726 6.499967 21 22 23 24 25 21 C 0.000000 22 C 1.380893 0.000000 23 C 2.403490 1.400057 0.000000 24 C 2.787797 2.427416 1.398615 0.000000 25 C 2.413624 2.786033 2.402117 1.381741 0.000000 26 C 7.995710 9.039301 9.001663 7.908925 6.699743 27 C 8.742307 9.665059 9.435142 8.224938 7.128462 28 C 10.116313 11.047381 10.806722 9.582102 8.502315 29 C 10.812963 11.839202 11.730185 10.570807 9.416145 30 C 10.226609 11.342606 11.392835 10.334466 9.102793 31 C 8.859798 9.992238 10.091748 9.079418 7.822483 32 H 8.796305 9.332132 9.047743 8.184632 7.578705 33 H 8.786718 9.823966 10.028948 9.235633 8.129363 34 H 5.202983 6.077210 5.882174 4.736537 3.557438 35 H 6.786539 8.049705 8.367231 7.510911 6.140910 36 H 2.911914 4.232371 5.256235 5.278369 4.284290 37 H 1.080290 2.126416 3.378733 3.867947 3.397106 38 H 2.138714 1.080116 2.155962 3.406118 3.866133 39 H 3.868160 3.406463 2.154671 1.080372 2.140639 40 H 3.390864 3.865714 3.382406 2.135325 1.079721 41 H 8.366493 9.179236 8.814028 7.542401 6.541153 42 H 11.891026 12.910899 12.780076 11.602989 10.465401 43 H 10.909824 12.075174 12.213721 11.209840 9.949721 44 H 6.525799 7.690720 8.034729 7.304553 6.069652 45 H 5.147271 6.184422 6.394644 5.637131 4.480447 46 H 6.402899 7.383544 7.255608 6.103187 4.879179 47 H 6.789855 7.940072 8.086157 7.122806 5.816517 48 H 7.805778 8.898576 8.884188 7.770496 6.497080 26 27 28 29 30 26 C 0.000000 27 C 1.392025 0.000000 28 C 2.399977 1.382511 0.000000 29 C 2.820145 2.426106 1.382518 0.000000 30 C 2.439679 2.783505 2.376050 1.387648 0.000000 31 C 1.389963 2.372115 2.709810 2.386062 1.380980 32 H 5.164145 5.158235 5.750044 6.316069 6.318660 33 H 3.369681 4.270167 4.701770 4.427595 3.556687 34 H 3.183221 3.598982 4.980487 5.860807 5.617292 35 H 2.691561 3.917663 4.847965 4.916845 4.005279 36 H 7.230184 8.284013 9.544496 9.922148 9.067066 37 H 8.287576 9.168124 10.519085 11.097850 10.390021 38 H 10.008486 10.682016 12.062813 12.818694 12.271986 39 H 8.140911 8.277080 9.592424 10.678071 10.580294 40 H 5.895830 6.202101 7.560750 8.534952 8.321035 41 H 2.143336 1.078059 2.140371 3.396219 3.861426 42 H 3.899713 3.398117 2.142249 1.079781 2.157556 43 H 3.402654 3.862636 3.370095 2.158090 1.079681 44 H 2.904943 4.202881 5.183023 5.247264 4.276483 45 H 3.446629 4.437585 5.675044 6.133721 5.461709 46 H 3.413904 3.685451 4.804962 5.575201 5.399540 47 H 4.024398 4.646356 5.568270 5.963973 5.492430 48 H 2.711496 3.072196 3.846657 4.289988 4.033707 31 32 33 34 35 31 C 0.000000 32 H 5.768705 0.000000 33 H 2.933220 4.161412 0.000000 34 H 4.416076 5.388839 5.233015 0.000000 35 H 2.775539 7.032870 4.415745 3.489655 0.000000 36 H 7.718447 9.318756 7.940066 5.317084 5.198721 37 H 9.010499 9.242173 8.841693 5.751149 6.804812 38 H 10.909787 10.134196 10.605278 7.107914 8.916969 39 H 9.393136 8.197958 9.627756 4.986460 8.042043 40 H 7.095007 7.084799 7.645905 2.722224 5.595806 41 H 3.358014 5.070769 4.967526 3.167027 4.400308 42 H 3.376751 7.007255 5.203596 6.910925 5.911562 43 H 2.130455 7.009114 3.802117 6.533655 4.495505 44 H 2.985794 5.165913 2.552614 3.533336 2.489844 45 H 4.139656 4.684810 3.708736 2.395260 3.285484 46 H 4.409300 7.428992 6.398174 2.474894 3.053937 47 H 4.533251 8.582053 6.708189 3.786888 2.503444 48 H 3.272099 7.620760 5.824171 3.588418 2.478003 36 37 38 39 40 36 H 0.000000 37 H 2.280520 0.000000 38 H 4.686009 2.448491 0.000000 39 H 6.290420 4.948294 4.299182 0.000000 40 H 4.756627 4.289381 4.945824 2.463910 0.000000 41 H 8.235882 8.905194 10.222890 7.487453 5.557659 42 H 10.974154 12.176257 13.893852 11.674905 9.566103 43 H 9.539377 10.985535 12.967579 11.511804 9.217781 44 H 5.438503 6.524745 8.484148 7.859596 5.686409 45 H 4.790790 5.347217 7.033245 6.168677 4.146563 46 H 5.800405 6.837865 8.404128 6.327141 4.003171 47 H 5.422690 6.975056 8.865587 7.534582 5.156949 48 H 6.717270 8.091016 9.886029 8.026269 5.655659 41 42 43 44 45 41 H 0.000000 42 H 4.277095 0.000000 43 H 4.940663 2.515325 0.000000 44 H 4.663463 6.256907 4.730828 0.000000 45 H 4.484232 7.191509 6.130261 1.763754 0.000000 46 H 3.432749 6.531873 6.259394 4.646162 4.279823 47 H 4.745226 6.870391 6.117690 4.772806 4.875769 48 H 3.315229 5.179546 4.793072 4.469620 4.768531 46 47 48 46 H 0.000000 47 H 1.769323 0.000000 48 H 1.770687 1.765568 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405405 0.0711232 0.0657853 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.7619737248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.7221012492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.032870 0.002328 0.004693 Rot= 0.999999 0.000351 0.000668 -0.000736 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= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2410 1646. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2410 1646. Error on total polarization charges = 0.01023 SCF Done: E(RPW6B95D3) = -1797.55861945 A.U. after 11 cycles NFock= 11 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 -0.000105004 0.000431844 -0.000685021 2 9 -0.000313817 0.000887602 0.000817938 3 9 -0.001220698 0.000412240 0.000783213 4 8 -0.001426711 -0.001122618 0.000978162 5 7 0.002692001 -0.000135706 0.000739640 6 7 0.000297306 -0.003554299 0.001707870 7 7 -0.001775494 0.001395948 -0.000780338 8 7 -0.001216129 -0.000891717 -0.000640900 9 7 -0.000876347 0.000544571 -0.001013008 10 6 -0.005983634 -0.000262814 -0.000909172 11 6 0.003404665 0.002042763 -0.000271272 12 6 0.002928319 0.000827413 -0.000108283 13 6 -0.000319290 0.000163517 0.000336839 14 6 0.000602083 -0.000248277 0.000226578 15 6 -0.000021384 0.000077264 0.000296208 16 6 -0.000576949 -0.000661554 0.000026860 17 6 0.000111747 0.000075581 -0.000089412 18 6 0.000847847 -0.000641302 0.000020553 19 6 0.001408949 -0.000925356 0.001839368 20 6 0.000551514 -0.000193672 0.000205857 21 6 0.000738036 -0.000446741 -0.001193208 22 6 0.000789957 -0.000202329 -0.001200866 23 6 -0.000095667 0.000021037 -0.000024237 24 6 -0.001146194 0.000344184 0.001046322 25 6 -0.000998720 0.000544726 0.000369208 26 6 0.000140603 -0.001502446 -0.000631965 27 6 -0.000373941 -0.000124037 0.000416638 28 6 0.001090079 -0.000052449 -0.000650259 29 6 0.000043237 -0.000290999 -0.000013616 30 6 0.000088669 -0.000415789 0.000365561 31 6 0.000406231 0.000250103 -0.000184266 32 1 -0.000594717 -0.000200219 -0.000076674 33 1 0.000028587 0.000403389 -0.000682170 34 1 0.000924938 0.001914997 -0.000424193 35 1 0.000035360 0.000251674 0.000142774 36 1 0.000236813 -0.000017329 -0.000189201 37 1 -0.000250554 0.000255059 -0.000112165 38 1 0.000512599 -0.000228856 0.000069351 39 1 -0.000003126 -0.000018834 0.000471646 40 1 -0.000304306 0.000200041 0.000005980 41 1 0.000192972 0.000115435 0.000312961 42 1 0.000197926 -0.000074026 0.000132813 43 1 -0.000107724 0.000085394 0.000146727 44 1 -0.000712911 0.000688721 -0.000829049 45 1 0.000412180 0.000345662 -0.000385432 46 1 -0.000340858 0.000089902 -0.000327555 47 1 -0.000329902 -0.000372880 -0.000094806 48 1 0.000411460 0.000215179 0.000058002 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983634 RMS 0.000975951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004368248 RMS 0.000846511 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= 2.64D-04 DEPred=-4.47D-04 R=-5.90D-01 Trust test=-5.90D-01 RLast= 2.92D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00220 0.00381 0.00425 0.00625 0.00826 Eigenvalues --- 0.01185 0.01219 0.01307 0.01519 0.01684 Eigenvalues --- 0.01721 0.01739 0.01758 0.01846 0.01848 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 0.02468 Eigenvalues --- 0.02501 0.02555 0.02597 0.04265 0.04468 Eigenvalues --- 0.05052 0.05155 0.05430 0.05609 0.05696 Eigenvalues --- 0.05892 0.06722 0.07096 0.09532 0.12666 Eigenvalues --- 0.15012 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 0.16520 Eigenvalues --- 0.17339 0.17974 0.18983 0.21969 0.22122 Eigenvalues --- 0.22359 0.22748 0.23356 0.23496 0.23699 Eigenvalues --- 0.23741 0.24468 0.24654 0.24945 0.24981 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26374 0.26828 0.27899 0.29505 0.29890 Eigenvalues --- 0.31077 0.32216 0.33360 0.34497 0.34900 Eigenvalues --- 0.34979 0.35016 0.35058 0.35162 0.35679 Eigenvalues --- 0.35849 0.35950 0.35962 0.35998 0.36004 Eigenvalues --- 0.36046 0.36220 0.36282 0.36305 0.36466 Eigenvalues --- 0.36999 0.39237 0.41351 0.42146 0.42946 Eigenvalues --- 0.43607 0.43757 0.44335 0.46075 0.46603 Eigenvalues --- 0.47180 0.47315 0.47484 0.47815 0.47936 Eigenvalues --- 0.48469 0.48846 0.49076 0.49681 0.52144 Eigenvalues --- 0.52581 0.53702 0.54530 0.56399 0.60185 Eigenvalues --- 0.63154 0.65286 1.28548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.03409570D-03. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37031 0.32194 0.30774 Iteration 1 RMS(Cart)= 0.10746797 RMS(Int)= 0.00098999 Iteration 2 RMS(Cart)= 0.00302827 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27331 -0.00061 0.00236 -0.00348 -0.00111 3.27221 R2 3.23320 0.00071 0.00238 -0.00171 0.00066 3.23386 R3 2.55953 0.00101 0.00332 -0.00283 0.00049 2.56002 R4 2.54329 -0.00150 -0.00579 0.00540 -0.00039 2.54291 R5 2.65819 -0.00079 -0.00546 0.00536 -0.00011 2.65809 R6 1.83968 -0.00152 -0.00423 0.00416 -0.00007 1.83961 R7 2.55154 -0.00286 -0.00185 -0.00004 -0.00189 2.54964 R8 2.53316 0.00232 0.00500 -0.00370 0.00130 2.53446 R9 2.72990 -0.00156 -0.00598 0.00517 -0.00081 2.72909 R10 2.49240 -0.00006 -0.00060 0.00056 -0.00003 2.49236 R11 2.56343 -0.00014 -0.00003 -0.00018 -0.00021 2.56323 R12 2.49727 -0.00437 -0.00643 0.00420 -0.00223 2.49504 R13 2.45971 -0.00020 -0.00153 0.00187 0.00035 2.46006 R14 2.60159 -0.00033 -0.00074 0.00065 -0.00009 2.60151 R15 2.19214 -0.00144 -0.00124 0.00093 -0.00031 2.19183 R16 2.03709 -0.00062 -0.00087 0.00023 -0.00063 2.03645 R17 2.03535 0.00034 0.00052 -0.00035 0.00016 2.03551 R18 2.92514 0.00004 -0.00109 0.00199 0.00090 2.92604 R19 2.05096 0.00095 0.00186 -0.00116 0.00070 2.05166 R20 2.05392 -0.00043 0.00081 -0.00122 -0.00041 2.05351 R21 2.94852 0.00090 0.00066 0.00154 0.00220 2.95072 R22 2.86922 -0.00164 -0.00084 -0.00158 -0.00242 2.86680 R23 2.88950 0.00003 -0.00011 0.00027 0.00015 2.88965 R24 2.83523 -0.00049 -0.00185 0.00270 0.00085 2.83607 R25 2.05794 0.00009 0.00124 -0.00102 0.00021 2.05815 R26 2.05722 -0.00039 -0.00063 0.00033 -0.00030 2.05692 R27 2.05557 0.00046 0.00088 -0.00040 0.00047 2.05604 R28 2.05729 0.00003 -0.00007 0.00001 -0.00006 2.05723 R29 2.58341 0.00025 0.00003 -0.00011 -0.00009 2.58332 R30 2.03432 -0.00028 -0.00043 0.00015 -0.00028 2.03403 R31 2.76918 0.00054 0.00052 0.00005 0.00057 2.76975 R32 2.69449 0.00103 0.00198 -0.00120 0.00078 2.69528 R33 2.64516 -0.00101 -0.00188 0.00119 -0.00068 2.64448 R34 2.64495 -0.00147 -0.00222 0.00121 -0.00101 2.64394 R35 2.60951 0.00056 0.00021 0.00024 0.00045 2.60996 R36 2.04145 0.00027 0.00091 -0.00073 0.00018 2.04164 R37 2.64572 -0.00147 -0.00189 0.00080 -0.00110 2.64463 R38 2.04112 -0.00003 0.00023 -0.00030 -0.00007 2.04105 R39 2.64300 -0.00100 -0.00162 0.00090 -0.00072 2.64228 R40 2.61111 0.00077 0.00054 0.00005 0.00059 2.61171 R41 2.04161 -0.00016 0.00005 -0.00024 -0.00019 2.04141 R42 2.04038 -0.00006 0.00018 -0.00022 -0.00005 2.04033 R43 2.63055 -0.00087 -0.00110 0.00034 -0.00076 2.62978 R44 2.62665 -0.00012 -0.00035 0.00012 -0.00024 2.62641 R45 2.61257 -0.00025 0.00027 -0.00055 -0.00027 2.61229 R46 2.03724 0.00015 0.00003 0.00017 0.00020 2.03744 R47 2.61258 -0.00025 0.00010 -0.00030 -0.00019 2.61239 R48 2.62227 0.00023 -0.00017 0.00045 0.00028 2.62256 R49 2.04049 -0.00013 -0.00012 -0.00002 -0.00014 2.04035 R50 2.60967 -0.00057 -0.00090 0.00053 -0.00036 2.60932 R51 2.04030 0.00009 0.00027 -0.00021 0.00007 2.04037 A1 1.56305 -0.00054 -0.00144 0.00150 0.00007 1.56312 A2 1.84970 -0.00009 0.00682 -0.00668 0.00013 1.84983 A3 1.91188 0.00194 0.00150 0.00183 0.00333 1.91521 A4 2.12978 -0.00109 -0.00443 0.00246 -0.00197 2.12781 A5 2.23883 -0.00086 0.00293 -0.00434 -0.00140 2.23743 A6 1.79385 -0.00416 -0.00531 -0.00128 -0.00659 1.78726 A7 1.79118 -0.00257 -0.00294 -0.00185 -0.00479 1.78638 A8 1.95528 0.00055 0.00148 0.00018 0.00167 1.95695 A9 2.00148 0.00429 0.00597 0.00130 0.00727 2.00875 A10 2.12676 -0.00226 -0.00293 -0.00102 -0.00395 2.12281 A11 2.15490 -0.00203 -0.00304 -0.00028 -0.00332 2.15158 A12 1.92637 0.00050 0.00076 0.00000 0.00077 1.92714 A13 2.13594 0.00034 0.00023 0.00089 0.00112 2.13707 A14 2.22071 -0.00083 -0.00093 -0.00095 -0.00187 2.21884 A15 1.96750 0.00028 0.00255 -0.00158 0.00097 1.96847 A16 1.88257 -0.00047 0.00217 -0.00581 -0.00364 1.87892 A17 1.88343 -0.00002 -0.00185 0.00241 0.00055 1.88398 A18 1.93765 -0.00053 -0.00626 0.00526 -0.00101 1.93665 A19 1.89576 0.00037 0.00082 0.00058 0.00140 1.89717 A20 1.89501 0.00039 0.00273 -0.00093 0.00181 1.89682 A21 1.91049 -0.00014 0.00432 -0.00244 0.00186 1.91235 A22 1.92778 -0.00039 -0.00196 0.00674 0.00479 1.93257 A23 1.86938 0.00069 -0.00197 -0.00108 -0.00304 1.86633 A24 1.89659 0.00235 0.00323 0.00174 0.00496 1.90155 A25 1.94221 -0.00162 -0.00248 -0.00103 -0.00351 1.93870 A26 1.91757 -0.00095 -0.00128 -0.00386 -0.00513 1.91244 A27 1.94251 -0.00024 -0.00247 0.00252 0.00004 1.94255 A28 1.91321 0.00221 0.00055 0.00906 0.00963 1.92284 A29 1.88242 -0.00093 -0.00012 -0.00479 -0.00491 1.87751 A30 1.91946 -0.00189 -0.00162 -0.00068 -0.00232 1.91714 A31 1.91058 0.00040 0.00204 -0.00454 -0.00250 1.90808 A32 1.89471 0.00049 0.00175 -0.00179 -0.00003 1.89467 A33 1.91977 0.00036 -0.00274 0.00321 0.00048 1.92025 A34 1.92269 0.00038 0.00386 -0.00276 0.00110 1.92379 A35 1.93041 -0.00049 -0.00157 0.00050 -0.00107 1.92934 A36 1.89844 -0.00024 0.00121 -0.00134 -0.00014 1.89831 A37 1.89943 -0.00015 -0.00238 0.00166 -0.00071 1.89872 A38 1.89248 0.00012 0.00162 -0.00131 0.00032 1.89279 A39 1.98606 0.00034 0.00006 -0.00085 -0.00081 1.98525 A40 2.14874 0.00067 -0.00260 0.00249 -0.00015 2.14859 A41 2.14837 -0.00101 0.00254 -0.00174 0.00076 2.14912 A42 1.92752 0.00057 0.00079 -0.00002 0.00076 1.92829 A43 2.10733 -0.00017 0.00175 -0.00209 -0.00033 2.10700 A44 2.24816 -0.00040 -0.00261 0.00215 -0.00046 2.24769 A45 1.99280 -0.00092 -0.00089 -0.00083 -0.00172 1.99107 A46 2.08489 0.00079 0.00008 0.00115 0.00123 2.08612 A47 2.20544 0.00013 0.00081 -0.00032 0.00049 2.20593 A48 2.11317 0.00024 0.00164 -0.00131 0.00033 2.11350 A49 2.09085 0.00053 0.00021 0.00054 0.00075 2.09160 A50 2.07916 -0.00077 -0.00185 0.00077 -0.00108 2.07808 A51 2.10641 0.00047 0.00099 -0.00034 0.00065 2.10705 A52 2.09925 -0.00048 -0.00199 0.00123 -0.00076 2.09849 A53 2.07744 0.00001 0.00096 -0.00086 0.00011 2.07755 A54 2.08736 0.00055 0.00223 -0.00156 0.00067 2.08804 A55 2.09790 0.00030 0.00241 -0.00170 0.00071 2.09861 A56 2.09789 -0.00085 -0.00465 0.00326 -0.00138 2.09650 A57 2.09185 0.00041 0.00127 -0.00063 0.00064 2.09249 A58 2.09165 0.00077 0.00319 -0.00235 0.00084 2.09249 A59 2.09969 -0.00117 -0.00446 0.00298 -0.00148 2.09821 A60 2.08614 0.00083 0.00335 -0.00230 0.00105 2.08719 A61 2.09755 -0.00087 -0.00438 0.00301 -0.00137 2.09619 A62 2.09948 0.00004 0.00103 -0.00072 0.00032 2.09980 A63 2.10758 0.00010 -0.00027 0.00046 0.00019 2.10778 A64 2.08400 -0.00041 -0.00269 0.00207 -0.00062 2.08338 A65 2.09158 0.00032 0.00296 -0.00254 0.00042 2.09200 A66 2.10661 -0.00040 -0.00272 0.00211 -0.00059 2.10603 A67 2.13431 -0.00043 0.00112 -0.00176 -0.00062 2.13369 A68 2.04215 0.00083 0.00167 -0.00042 0.00126 2.04341 A69 2.09030 -0.00035 0.00005 -0.00077 -0.00072 2.08958 A70 2.09180 -0.00001 -0.00208 0.00207 -0.00000 2.09180 A71 2.10107 0.00037 0.00203 -0.00132 0.00073 2.10180 A72 2.06727 0.00014 0.00221 -0.00223 -0.00002 2.06724 A73 2.07498 -0.00008 -0.00031 0.00022 -0.00009 2.07489 A74 2.14094 -0.00006 -0.00190 0.00201 0.00011 2.14105 A75 2.06167 0.00014 0.00160 -0.00145 0.00015 2.06182 A76 2.10181 -0.00026 -0.00336 0.00310 -0.00026 2.10155 A77 2.11971 0.00012 0.00174 -0.00164 0.00010 2.11981 A78 2.07769 -0.00004 -0.00013 0.00009 -0.00004 2.07765 A79 2.12075 0.00020 0.00168 -0.00139 0.00029 2.12104 A80 2.08474 -0.00016 -0.00156 0.00131 -0.00025 2.08449 A81 2.07221 0.00029 0.00215 -0.00207 0.00008 2.07229 A82 2.05718 0.00022 -0.00092 0.00158 0.00066 2.05784 A83 2.15362 -0.00052 -0.00130 0.00053 -0.00077 2.15285 A84 3.13871 0.00027 0.00263 -0.00246 0.00017 3.13888 A85 3.14101 0.00006 -0.00022 0.00459 0.00437 3.14538 D1 0.00092 0.00013 -0.00154 0.00655 0.00501 0.00592 D2 3.13671 -0.00042 0.00073 -0.01175 -0.01102 3.12569 D3 0.00532 -0.00009 0.00100 -0.00427 -0.00327 0.00205 D4 -3.11767 -0.00004 0.00411 -0.00591 -0.00181 -3.11948 D5 1.25307 0.00048 -0.05229 0.04793 -0.00436 1.24871 D6 -0.83453 -0.00208 -0.05782 0.04315 -0.01467 -0.84920 D7 -2.92237 -0.00113 -0.05400 0.04466 -0.00934 -2.93171 D8 0.00570 0.00008 0.00072 -0.00045 0.00028 0.00598 D9 3.07451 -0.00004 0.00095 -0.00126 -0.00031 3.07421 D10 -0.00701 -0.00013 -0.00093 -0.00021 -0.00114 -0.00815 D11 -3.13079 -0.00029 -0.00515 0.00257 -0.00257 -3.13337 D12 -3.06999 0.00000 -0.00078 0.00028 -0.00050 -3.07049 D13 0.08941 -0.00016 -0.00500 0.00306 -0.00193 0.08748 D14 -1.36396 -0.00056 -0.02414 0.02371 -0.00043 -1.36439 D15 2.77372 0.00027 -0.01941 0.02220 0.00278 2.77650 D16 0.72952 0.00007 -0.02280 0.02508 0.00229 0.73180 D17 1.69023 -0.00059 -0.02402 0.02309 -0.00093 1.68930 D18 -0.45528 0.00024 -0.01929 0.02157 0.00228 -0.45299 D19 -2.49948 0.00004 -0.02268 0.02446 0.00178 -2.49770 D20 -0.00272 -0.00004 -0.00034 0.00098 0.00064 -0.00208 D21 3.12969 0.00003 0.00041 0.00024 0.00065 3.13035 D22 -0.00130 -0.00003 -0.00018 -0.00109 -0.00128 -0.00258 D23 -3.13354 -0.00010 -0.00096 -0.00033 -0.00129 -3.13483 D24 0.00494 0.00008 0.00064 0.00074 0.00138 0.00631 D25 3.12764 0.00027 0.00512 -0.00219 0.00294 3.13057 D26 -0.00690 -0.00013 0.00162 -0.00690 -0.00528 -0.01218 D27 3.14049 0.00041 -0.00063 0.01139 0.01076 -3.13194 D28 0.01127 0.00005 -0.00083 0.00352 0.00269 0.01396 D29 -3.14122 0.00008 -0.00074 0.00324 0.00249 -3.13872 D30 1.24342 0.00026 -0.01097 0.02248 0.01152 1.25493 D31 -2.93309 0.00114 -0.00871 0.03030 0.02157 -2.91152 D32 -0.81946 0.00049 -0.00974 0.02599 0.01624 -0.80322 D33 -2.92534 -0.00053 -0.01091 0.01767 0.00677 -2.91857 D34 -0.81866 0.00034 -0.00866 0.02549 0.01683 -0.80184 D35 1.29497 -0.00031 -0.00968 0.02117 0.01149 1.30646 D36 -0.84293 -0.00014 -0.01080 0.02006 0.00927 -0.83366 D37 1.26374 0.00073 -0.00855 0.02788 0.01933 1.28307 D38 -2.90581 0.00008 -0.00957 0.02357 0.01399 -2.89182 D39 -0.93062 -0.00040 -0.03387 -0.03267 -0.06654 -0.99716 D40 1.19670 -0.00144 -0.03716 -0.02569 -0.06283 1.13387 D41 -3.02661 -0.00016 -0.03483 -0.02556 -0.06038 -3.08699 D42 -3.02659 -0.00147 -0.04004 -0.03486 -0.07491 -3.10150 D43 -0.89927 -0.00250 -0.04333 -0.02788 -0.07121 -0.97048 D44 1.16060 -0.00123 -0.04100 -0.02775 -0.06876 1.09184 D45 1.12789 -0.00037 -0.03824 -0.03228 -0.07053 1.05736 D46 -3.02797 -0.00141 -0.04153 -0.02530 -0.06683 -3.09480 D47 -0.96810 -0.00013 -0.03920 -0.02517 -0.06438 -1.03248 D48 0.08106 0.00033 -0.00137 0.01097 0.00960 0.09066 D49 -3.07728 0.00071 0.00702 0.00648 0.01351 -3.06377 D50 2.16855 -0.00034 0.00125 0.00673 0.00797 2.17652 D51 -0.98979 0.00004 0.00963 0.00225 0.01188 -0.97791 D52 -2.01332 0.00093 0.00285 0.00568 0.00852 -2.00480 D53 1.11152 0.00130 0.01124 0.00119 0.01244 1.12395 D54 1.02075 0.00072 -0.00516 0.01369 0.00851 1.02926 D55 3.11331 0.00090 -0.00296 0.01231 0.00935 3.12266 D56 -1.07795 0.00098 0.00054 0.00922 0.00977 -1.06818 D57 -1.10294 -0.00062 -0.00312 0.00101 -0.00211 -1.10506 D58 0.98962 -0.00044 -0.00093 -0.00036 -0.00128 0.98834 D59 3.08155 -0.00036 0.00258 -0.00345 -0.00086 3.08069 D60 3.10000 -0.00032 -0.00554 0.00640 0.00086 3.10086 D61 -1.09062 -0.00014 -0.00334 0.00503 0.00169 -1.08893 D62 1.00131 -0.00006 0.00017 0.00194 0.00211 1.00342 D63 2.33473 -0.00009 -0.01390 -0.00027 -0.01417 2.32056 D64 -0.81320 -0.00068 -0.01144 -0.02026 -0.03170 -0.84489 D65 -1.80739 -0.00017 -0.01768 0.00842 -0.00925 -1.81665 D66 1.32787 -0.00076 -0.01522 -0.01157 -0.02678 1.30108 D67 0.28252 -0.00050 -0.01508 0.00140 -0.01369 0.26883 D68 -2.86541 -0.00109 -0.01262 -0.01859 -0.03122 -2.89662 D69 -0.01039 0.00005 -0.00033 0.00144 0.00111 -0.00928 D70 -3.14020 0.00001 -0.00042 0.00174 0.00132 -3.13888 D71 3.11068 -0.00001 -0.00367 0.00318 -0.00049 3.11019 D72 -0.01913 -0.00005 -0.00376 0.00348 -0.00029 -0.01941 D73 2.89915 0.00005 -0.00943 0.01197 0.00254 2.90169 D74 -0.24193 0.00004 -0.00991 0.01215 0.00225 -0.23968 D75 -0.25478 0.00008 -0.00934 0.01164 0.00230 -0.25248 D76 2.88732 0.00007 -0.00982 0.01183 0.00201 2.88933 D77 3.13435 -0.00002 -0.00204 0.00180 -0.00024 3.13411 D78 -0.02152 -0.00006 -0.00503 0.00427 -0.00076 -0.02228 D79 -0.00776 -0.00001 -0.00157 0.00162 0.00005 -0.00770 D80 3.11956 -0.00005 -0.00456 0.00409 -0.00047 3.11909 D81 -3.13822 0.00004 0.00236 -0.00179 0.00057 -3.13765 D82 -0.00423 0.00004 0.00243 -0.00213 0.00031 -0.00393 D83 0.00387 0.00003 0.00190 -0.00161 0.00029 0.00416 D84 3.13787 0.00003 0.00197 -0.00195 0.00002 3.13789 D85 0.00662 -0.00002 -0.00019 -0.00017 -0.00035 0.00627 D86 3.13993 -0.00002 -0.00090 0.00052 -0.00037 3.13956 D87 -3.12087 0.00003 0.00280 -0.00263 0.00017 -3.12070 D88 0.01244 0.00002 0.00208 -0.00193 0.00015 0.01259 D89 3.13729 0.00002 0.00176 -0.00167 0.00009 3.13738 D90 -0.00159 0.00003 0.00167 -0.00134 0.00033 -0.00125 D91 0.00398 0.00002 0.00244 -0.00234 0.00010 0.00408 D92 -3.13490 0.00003 0.00235 -0.00200 0.00034 -3.13456 D93 -3.14111 0.00000 -0.00144 0.00168 0.00024 -3.14087 D94 0.00470 -0.00002 -0.00229 0.00221 -0.00008 0.00462 D95 -0.00223 -0.00001 -0.00135 0.00135 -0.00000 -0.00223 D96 -3.13961 -0.00004 -0.00220 0.00188 -0.00032 -3.13993 D97 0.00105 -0.00002 -0.00044 0.00013 -0.00031 0.00074 D98 -3.13291 -0.00001 -0.00049 0.00045 -0.00004 -3.13295 D99 3.13842 0.00000 0.00040 -0.00039 0.00001 3.13843 D100 0.00446 0.00001 0.00035 -0.00007 0.00028 0.00474 D101 3.12875 0.00011 0.00307 -0.00127 0.00182 3.13056 D102 -0.00856 0.00005 -0.00322 0.00370 0.00048 -0.00808 D103 0.00305 -0.00024 -0.00489 0.00300 -0.00188 0.00117 D104 -3.13426 -0.00030 -0.01118 0.00797 -0.00322 -3.13748 D105 0.03263 0.00027 0.00104 -0.00095 0.00010 0.03274 D106 -3.12984 -0.00009 -0.00278 0.00148 -0.00128 -3.13113 D107 -3.12512 0.00063 0.00912 -0.00525 0.00386 -3.12126 D108 -0.00442 0.00026 0.00531 -0.00283 0.00248 -0.00194 D109 3.13894 0.00011 0.00263 -0.00170 0.00093 3.13987 D110 -0.00194 0.00005 0.00126 -0.00131 -0.00005 -0.00199 D111 -0.00696 0.00017 0.00897 -0.00668 0.00228 -0.00468 D112 3.13535 0.00011 0.00760 -0.00630 0.00129 3.13664 D113 -3.13903 0.00008 0.00092 -0.00039 0.00053 -3.13850 D114 0.00246 -0.00012 -0.00351 0.00219 -0.00133 0.00113 D115 0.00184 0.00014 0.00230 -0.00077 0.00152 0.00336 D116 -3.13986 -0.00006 -0.00214 0.00181 -0.00034 -3.14020 D117 -0.00296 -0.00012 -0.00200 0.00103 -0.00097 -0.00393 D118 3.13826 -0.00026 -0.00471 0.00254 -0.00217 3.13610 D119 3.13874 0.00007 0.00251 -0.00158 0.00091 3.13965 D120 -0.00322 -0.00007 -0.00021 -0.00007 -0.00028 -0.00351 D121 3.12531 -0.00044 -0.00561 0.00317 -0.00243 3.12288 D122 0.00444 -0.00008 -0.00187 0.00081 -0.00105 0.00339 D123 -0.01592 -0.00031 -0.00296 0.00169 -0.00126 -0.01718 D124 -3.13679 0.00006 0.00078 -0.00067 0.00012 -3.13668 Item Value Threshold Converged? Maximum Force 0.004368 0.000002 NO RMS Force 0.000847 0.000001 NO Maximum Displacement 0.389364 0.000006 NO RMS Displacement 0.107657 0.000004 NO Predicted change in Energy=-5.346509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901934 8.068495 6.703973 2 9 0 -1.696649 11.024898 3.035134 3 9 0 2.323775 9.169441 -0.073204 4 8 0 1.197292 8.338959 4.505543 5 7 0 1.077997 11.314935 4.966715 6 7 0 2.365432 11.120411 5.320333 7 7 0 2.142961 13.047108 4.164897 8 7 0 -0.467515 7.327281 6.522999 9 7 0 3.553222 3.981173 12.043729 10 6 0 2.960974 12.184799 4.818428 11 6 0 0.965849 12.459654 4.276932 12 6 0 0.053906 10.334892 5.243088 13 6 0 0.075717 9.148088 4.248836 14 6 0 -1.244361 8.329328 4.407486 15 6 0 -1.254491 7.108047 3.487357 16 6 0 -1.415183 7.894173 5.833605 17 6 0 -2.173113 7.337953 8.069123 18 6 0 -0.873223 7.011376 7.800024 19 6 0 2.804146 4.497777 11.324497 20 6 0 0.070026 6.368383 8.719306 21 6 0 -0.197304 6.289404 10.090661 22 6 0 0.692830 5.673981 10.948818 23 6 0 1.878654 5.129988 10.442429 24 6 0 2.160778 5.207337 9.075139 25 6 0 1.259961 5.822096 8.226212 26 6 0 0.201740 9.637014 2.818279 27 6 0 1.229672 9.179027 1.999615 28 6 0 1.318422 9.627518 0.695040 29 6 0 0.417866 10.524431 0.151329 30 6 0 -0.610685 10.989659 0.958564 31 6 0 -0.696830 10.538975 2.260887 32 1 0 4.019818 12.347676 4.935201 33 1 0 0.022130 12.817538 3.900690 34 1 0 1.010843 7.880324 5.343729 35 1 0 -2.072301 8.986025 4.143937 36 1 0 -2.736234 7.174919 8.971827 37 1 0 -1.100494 6.723247 10.494722 38 1 0 0.479527 5.619101 12.006201 39 1 0 3.075972 4.785432 8.686039 40 1 0 1.469572 5.877235 7.168495 41 1 0 1.949727 8.475258 2.385195 42 1 0 0.521128 10.849479 -0.873097 43 1 0 -1.341339 11.694912 0.591755 44 1 0 -0.904522 10.844352 5.218807 45 1 0 0.219133 9.951855 6.246501 46 1 0 -0.406879 6.463798 3.713787 47 1 0 -2.172335 6.540443 3.625750 48 1 0 -1.193034 7.414814 2.444646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863477 0.000000 3 F 8.628456 5.410018 0.000000 4 O 4.659389 4.213225 4.787858 0.000000 5 N 5.421926 3.393196 5.617462 3.013858 0.000000 6 N 6.242900 4.661733 5.735700 3.124885 1.349213 7 N 7.528909 4.484228 5.747216 4.814249 2.185746 8 N 2.551186 5.229564 7.395589 2.804497 4.551044 9 N 9.321386 12.582924 13.238192 9.020252 10.487847 10 C 7.407627 5.120445 5.781562 4.242517 2.079485 11 C 6.335026 3.269478 5.620778 4.133516 1.341179 12 C 4.000966 2.900967 5.896909 2.415585 1.444170 13 C 4.007447 2.852502 4.871780 1.406598 2.493018 14 C 2.844194 3.058432 5.789125 2.443641 3.823601 15 C 3.739405 3.967585 5.452607 2.926276 5.032584 16 C 1.731576 4.208575 7.106090 2.964222 4.320770 17 C 1.711287 6.257924 9.480181 5.006071 6.000919 18 C 2.536631 6.284151 8.767311 4.111339 5.509584 19 C 8.164473 11.470571 12.327318 7.989668 9.480223 20 C 3.972971 7.557386 9.499134 4.786408 6.290177 21 C 4.685066 8.628638 10.860690 6.110574 7.289525 22 C 6.055967 9.847249 11.677465 6.990879 8.231298 23 C 6.742766 10.119326 11.273590 6.782946 8.299280 24 C 6.280104 9.230678 9.970808 5.622861 7.440048 25 C 4.968389 7.921993 9.012032 4.492427 6.389734 26 C 5.214563 2.361594 3.616950 2.350092 2.863393 27 C 6.358808 3.611495 2.343871 2.643187 3.659069 28 C 7.506613 4.064402 1.345648 4.024300 4.599172 29 C 7.745311 3.610813 2.349234 4.933859 4.924287 30 C 6.840522 2.343652 3.603997 4.782892 4.361505 31 C 5.541369 1.354702 4.055571 3.669639 3.327706 32 H 8.327701 6.167495 6.169429 4.921491 3.117990 33 H 6.241951 2.630009 5.864982 4.669531 2.123460 34 H 4.146745 4.748522 5.720907 0.973481 3.455893 35 H 2.843226 2.351077 6.094539 3.352565 4.003144 36 H 2.443173 7.151740 10.554354 6.064265 6.908618 37 H 4.407341 8.631630 11.374996 6.615180 7.509213 38 H 6.748884 10.697589 12.724707 8.010785 9.074968 39 H 7.102285 9.676857 9.823933 5.799443 7.775582 40 H 4.911971 7.321752 8.000655 3.636692 5.879604 41 H 6.508142 4.496570 2.581768 2.254021 3.935470 42 H 8.767167 4.497063 2.590732 5.974084 5.884739 43 H 7.276371 2.558372 4.500359 5.746722 5.013765 44 H 3.728372 2.329911 6.421262 3.347142 2.053138 45 H 3.673879 3.890310 6.706739 2.566936 2.057543 46 H 4.212074 4.788288 5.396135 2.591616 5.225726 47 H 3.513220 4.548124 6.388184 3.919577 5.929470 48 H 4.635678 3.692562 4.667573 3.288618 5.170044 6 7 8 9 10 6 N 0.000000 7 N 2.257584 0.000000 8 N 4.884652 6.715031 0.000000 9 N 9.878442 12.093635 7.605342 0.000000 10 C 1.318901 1.356401 6.185109 10.947841 0.000000 11 C 2.200248 1.320320 5.782785 11.785681 2.085494 12 C 2.442572 3.589257 3.309951 9.943021 3.471820 13 C 3.206393 4.413943 2.963487 9.977495 4.227381 14 C 4.653391 5.812938 2.466371 10.011766 5.719997 15 C 5.706375 6.875623 3.143647 10.300628 6.731664 16 C 4.996511 6.480565 1.301809 8.863535 6.212150 17 C 6.516228 8.152664 2.302103 7.736691 7.772888 18 C 5.789812 7.664305 1.376658 6.839925 7.096146 19 C 8.949958 11.170859 6.462526 1.159866 10.071934 20 C 6.277235 8.345363 2.456054 5.374310 7.576618 21 C 7.256878 9.287523 3.725375 4.817557 8.516270 22 C 8.008810 10.123609 4.864944 3.499468 9.225883 23 C 7.896707 10.107326 5.068977 2.586140 9.086867 24 C 7.007489 9.250557 4.232671 3.500701 8.212484 25 C 6.143154 8.335152 2.854941 4.818867 7.415553 26 C 3.625232 4.148549 4.416754 11.328279 4.255017 27 C 4.010747 4.525991 5.174012 11.545596 4.469651 28 C 4.971750 4.940989 6.515041 12.871219 5.122499 29 C 5.555790 5.044658 7.183581 13.931039 5.568305 30 C 5.281989 4.700664 6.663066 13.760010 5.392927 31 C 4.367577 4.240330 5.341644 12.520851 4.757024 32 H 2.095590 2.145965 6.918210 10.988506 1.077644 33 H 3.222839 2.149519 6.104030 12.524338 3.143152 34 H 3.511926 5.419132 1.970298 8.158251 4.754730 35 H 5.062903 5.853313 3.314620 10.913375 6.001746 36 H 7.411296 9.021958 3.341715 7.693755 8.649150 37 H 7.623778 9.517242 4.066953 5.619205 8.862527 38 H 8.861257 10.928328 5.820676 3.483076 10.046395 39 H 7.208661 9.463959 4.867857 3.485496 8.349986 40 H 5.631089 7.802700 2.504316 5.630680 6.894379 41 H 3.972994 4.909836 4.927710 10.772895 4.550158 42 H 6.467878 5.730733 8.251395 14.940268 6.334775 43 H 6.035699 5.170699 7.417508 14.649444 6.051004 44 H 3.283156 3.905126 3.776464 10.656185 4.110858 45 H 2.613410 4.196997 2.726962 8.965102 3.813545 46 H 5.652500 7.074260 2.939550 9.551637 6.729972 47 H 6.666262 7.826183 3.452474 10.497344 7.722182 48 H 5.887590 6.768373 4.143309 11.245409 6.755989 11 12 13 14 15 11 C 0.000000 12 C 2.505936 0.000000 13 C 3.429227 1.548391 0.000000 14 C 4.686328 2.531010 1.561456 0.000000 15 C 5.847482 3.899618 2.551680 1.529139 0.000000 16 C 5.379235 2.909303 2.511291 1.500785 2.479656 17 C 7.103916 4.682705 4.788363 3.905508 4.678600 18 C 6.743745 4.294560 4.251701 3.658423 4.330566 19 C 10.790690 8.866750 8.895769 8.883481 9.203630 20 C 7.592152 5.274234 5.264210 4.915762 5.447453 21 C 8.557123 6.318864 6.509496 6.128303 6.737317 22 C 9.520187 7.395111 7.572319 7.320697 7.843596 23 C 9.621360 7.579833 7.599756 7.510628 7.880503 24 C 8.777628 6.739090 6.570403 6.567251 6.819096 25 C 7.729197 5.542465 5.318287 5.209656 5.516600 26 C 3.267848 2.527565 1.517044 2.515319 2.993986 27 C 4.002286 3.638484 2.528154 3.555372 3.559972 28 C 4.579875 4.773271 3.795212 4.694189 4.556824 29 C 4.589768 5.108267 4.336006 5.069156 5.059401 30 C 3.957009 4.384923 3.832547 4.401587 4.677199 31 C 3.243139 3.082009 2.546240 3.128932 3.685985 32 H 3.126113 4.458089 5.124880 6.643582 7.574187 33 H 1.077147 2.822512 3.686318 4.690935 5.865057 34 H 4.702164 2.636429 1.918457 2.482761 3.028905 35 H 4.616725 2.747423 2.156676 1.089125 2.150979 36 H 7.979717 5.627948 5.840129 4.938781 5.681500 37 H 8.708447 6.477366 6.802530 6.297193 7.019611 38 H 10.333019 8.255879 8.531912 8.249703 8.820118 39 H 9.098710 7.196061 6.908188 7.037790 7.153582 40 H 7.207157 5.057865 4.600621 4.582724 4.741960 41 H 4.519082 3.901272 2.727228 3.783273 3.653907 42 H 5.414170 6.155551 5.415470 6.111683 6.013709 43 H 4.414576 5.042942 4.676388 5.088847 5.425071 44 H 2.644734 1.085691 2.186098 2.664410 4.132841 45 H 3.275034 1.086671 2.158072 2.855938 4.227491 46 H 6.176715 4.187655 2.779315 2.159351 1.088473 47 H 6.731218 4.687192 3.498827 2.161563 1.088010 48 H 5.785194 4.232375 2.805187 2.166036 1.088637 16 17 18 19 20 16 C 0.000000 17 C 2.425155 0.000000 18 C 2.222578 1.367034 0.000000 19 C 7.712855 6.590688 5.680064 0.000000 20 C 3.586245 2.528731 1.465687 4.214451 0.000000 21 C 4.709675 3.014945 2.495020 3.706883 1.399399 22 C 5.961407 4.390339 3.762453 2.445863 2.416775 23 C 6.303279 5.188883 4.253792 1.426279 2.788172 24 C 5.523959 4.932971 3.753083 2.444792 2.417827 25 C 4.144209 3.756128 2.479213 3.706440 1.399113 26 C 3.839809 6.204593 5.733001 10.273267 6.747105 27 C 4.831727 7.197737 6.539543 10.552085 7.375551 28 C 6.073050 8.474079 7.882151 11.895670 8.750389 29 C 6.524307 8.919544 8.515339 12.917220 9.529111 30 C 5.830547 8.144703 7.918411 12.698747 9.058073 31 C 4.502813 6.794230 6.569407 11.441239 7.726131 32 H 7.083789 8.559859 7.786216 10.194208 8.103843 33 H 5.481018 7.226394 7.051098 11.492212 8.050650 34 H 2.475030 4.226051 3.215300 7.101207 3.816494 35 H 2.116346 4.258331 4.324812 9.771619 5.689958 36 H 3.480077 1.076364 2.206962 6.587713 2.930761 37 H 4.816233 2.722482 2.719571 4.570280 2.155955 38 H 6.845934 5.048915 4.632525 2.669446 3.395996 39 H 6.162071 5.869314 4.619089 2.667976 3.397433 40 H 3.764542 4.026659 2.678393 4.577810 2.145920 41 H 4.853021 7.113249 6.279519 9.821481 6.934923 42 H 7.580435 9.977627 9.586359 13.940501 10.597071 43 H 6.475189 8.694019 8.608937 13.571129 9.819418 44 H 3.056520 4.693449 4.621187 9.555767 5.765201 45 H 2.659986 3.984630 3.500442 7.887668 4.356406 46 H 2.748869 4.780448 4.149054 8.491103 5.029093 47 H 2.698238 4.514375 4.397048 9.391941 5.567953 48 H 3.429895 5.709746 5.380067 10.165545 6.485500 21 22 23 24 25 21 C 0.000000 22 C 1.381129 0.000000 23 C 2.403661 1.399478 0.000000 24 C 2.786163 2.425552 1.398234 0.000000 25 C 2.412089 2.784989 2.402792 1.382055 0.000000 26 C 8.015814 9.058282 9.014043 7.912532 6.702176 27 C 8.709260 9.626099 9.386000 8.167271 7.073924 28 C 10.085540 11.007351 10.749568 9.511762 8.438199 29 C 10.821469 11.840111 11.710706 10.532977 9.382153 30 C 10.279031 11.391258 11.422619 10.343841 9.111626 31 C 8.922654 10.053829 10.140408 9.111878 7.852584 32 H 9.003641 9.579700 9.327870 8.460471 7.812219 33 H 8.998912 10.057651 10.263500 9.447957 8.317366 34 H 5.150146 6.032090 5.857830 4.731874 3.550643 35 H 6.793445 8.057418 8.375563 7.517592 6.146493 36 H 2.912403 4.233177 5.257528 5.278521 4.284349 37 H 1.080387 2.126775 3.378835 3.866405 3.395579 38 H 2.139322 1.080078 2.154570 3.404009 3.865049 39 H 3.866424 3.404270 2.153415 1.080270 2.141029 40 H 3.389309 3.864646 3.382953 2.135842 1.079696 41 H 8.292280 9.097394 8.724385 7.448436 6.452327 42 H 11.895983 12.906314 12.751336 11.553771 10.421990 43 H 10.988974 12.151470 12.267940 11.239273 9.977057 44 H 6.706912 7.881453 8.227165 7.486207 6.241196 45 H 5.325836 6.374667 6.603803 5.855052 4.696540 46 H 6.382700 7.360629 7.230307 6.075826 4.853053 47 H 6.764528 7.911211 8.054005 7.088645 5.784542 48 H 7.792277 8.883014 8.866805 7.751416 6.479232 26 27 28 29 30 26 C 0.000000 27 C 1.391620 0.000000 28 C 2.399002 1.382366 0.000000 29 C 2.819014 2.425964 1.382417 0.000000 30 C 2.438898 2.783719 2.376200 1.387797 0.000000 31 C 1.389837 2.372579 2.709958 2.385999 1.380790 32 H 5.138751 5.142268 5.716272 6.259689 6.252953 33 H 3.364462 4.279137 4.704551 4.412783 3.521038 34 H 3.180960 3.594108 4.975701 5.856956 5.614890 35 H 2.711535 3.941877 4.878874 4.950610 4.037013 36 H 7.249811 8.267805 9.537331 9.948304 9.125929 37 H 8.313461 9.144800 10.503319 11.123856 10.458513 38 H 10.031884 10.647420 12.029693 12.829811 12.332143 39 H 8.138161 8.211014 9.507409 10.622754 10.573445 40 H 5.887929 6.138134 7.482852 8.481929 8.308284 41 H 2.143058 1.078166 2.140765 3.396449 3.861761 42 H 3.898504 3.397781 2.141943 1.079708 2.157692 43 H 3.401977 3.862881 3.370329 2.158426 1.079716 44 H 2.905859 4.206102 5.185232 5.246941 4.272836 45 H 3.442692 4.433339 5.668540 6.125231 5.452331 46 H 3.352857 3.604046 4.700917 5.464435 5.302471 47 H 3.984595 4.602183 5.504950 5.886671 5.417393 48 H 2.650127 3.029853 3.776850 4.186170 3.914982 31 32 33 34 35 31 C 0.000000 32 H 5.715779 0.000000 33 H 2.897880 4.156019 0.000000 34 H 4.414577 5.401672 5.237938 0.000000 35 H 2.801688 7.002908 4.373363 3.488244 0.000000 36 H 7.778995 9.417856 8.072431 5.263200 5.198983 37 H 9.083984 9.421256 9.048863 5.685885 6.811537 38 H 10.979988 10.382987 10.850162 7.055775 8.925424 39 H 9.413813 8.493949 9.835661 5.001415 8.048626 40 H 7.107020 7.304654 7.806500 2.748193 5.599766 41 H 3.358370 5.077739 4.986758 3.160439 4.419363 42 H 3.376638 6.944188 5.187611 6.906854 5.947181 43 H 2.130160 6.930630 3.750785 6.531853 4.526630 44 H 2.980887 5.156505 2.547465 3.531245 2.443857 45 H 4.131443 4.680243 3.708608 2.394377 3.256420 46 H 4.336134 7.463747 6.370949 2.583253 3.052914 47 H 4.475290 8.589609 6.655313 3.857377 2.501878 48 H 3.168655 7.596699 5.725917 3.671302 2.475764 36 37 38 39 40 36 H 0.000000 37 H 2.280102 0.000000 38 H 4.687123 2.449525 0.000000 39 H 6.290712 4.946648 4.296511 0.000000 40 H 4.756553 4.287745 4.944717 2.464852 0.000000 41 H 8.187358 8.839559 10.143119 7.388090 5.464451 42 H 11.001605 12.201752 13.900895 11.605040 9.502102 43 H 9.622976 11.083511 13.058354 11.522629 9.219549 44 H 5.559233 6.697551 8.676841 8.035953 5.840364 45 H 4.885997 5.496609 7.212122 6.387863 4.360756 46 H 5.794702 6.821253 8.382325 6.298449 3.974938 47 H 5.413047 6.954497 8.838167 7.498754 5.123902 48 H 6.711416 8.080257 9.871443 8.005813 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.277182 0.000000 43 H 4.941024 2.515816 0.000000 44 H 4.667837 6.256500 4.724815 0.000000 45 H 4.481627 7.182312 6.119597 1.765023 0.000000 46 H 3.371160 6.413649 6.163185 4.658540 4.355809 47 H 4.719522 6.786911 6.038562 4.761178 4.921908 48 H 3.317383 5.073726 4.666310 4.420514 4.783816 46 47 48 46 H 0.000000 47 H 1.769311 0.000000 48 H 1.770082 1.765945 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392152 0.0700067 0.0654631 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.9949496799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.9551244538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.058901 0.002367 -0.007430 Rot= 0.999999 -0.000361 -0.000711 0.001489 Ang= -0.19 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2399 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1368 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55907603 A.U. after 10 cycles NFock= 10 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 -0.000256959 0.000738337 -0.000244995 2 9 -0.000748226 0.000589304 0.000475992 3 9 -0.001082450 0.000438849 0.000645067 4 8 -0.001982524 -0.000261624 0.001021952 5 7 0.000535921 -0.000933958 0.001047580 6 7 0.000130878 -0.001152560 0.000401115 7 7 -0.001096204 -0.000222245 -0.000143425 8 7 -0.000065619 0.000704153 -0.000049887 9 7 -0.000575988 0.000581895 -0.000747620 10 6 -0.001921078 0.000087316 -0.000325669 11 6 0.001605200 0.001661300 -0.000170610 12 6 0.001255639 0.000282550 -0.000448813 13 6 0.000164712 -0.000067850 0.000119628 14 6 0.000716847 -0.000000414 0.000177239 15 6 0.000034798 -0.000138366 0.000237922 16 6 0.000366343 -0.000459840 -0.000495651 17 6 -0.000036691 -0.000106556 -0.000071349 18 6 0.000472556 -0.000144050 -0.000186979 19 6 0.000840870 -0.000989351 0.001316033 20 6 0.000344171 -0.000085848 0.000096326 21 6 0.000516370 -0.000353528 -0.000749011 22 6 0.000379490 -0.000021105 -0.000903959 23 6 0.000130482 0.000074827 -0.000018865 24 6 -0.000910210 0.000330518 0.000659869 25 6 -0.000571483 0.000324821 0.000215348 26 6 0.000032996 -0.000359694 -0.000727218 27 6 -0.000262020 -0.000091992 0.000289158 28 6 0.000972319 -0.000199850 -0.000714132 29 6 0.000117413 -0.000264206 0.000036426 30 6 0.000030280 -0.000235119 0.000261633 31 6 0.000580695 0.000011875 -0.000471635 32 1 -0.000210358 -0.000069998 -0.000022899 33 1 0.000115824 0.000156540 -0.000307755 34 1 0.000610201 0.000065601 -0.000767608 35 1 -0.000171067 0.000292290 -0.000084937 36 1 0.000095733 -0.000005020 -0.000121620 37 1 -0.000168345 0.000129548 -0.000033898 38 1 0.000337653 -0.000158059 0.000069606 39 1 0.000040310 -0.000028217 0.000296371 40 1 -0.000234780 0.000164665 -0.000100647 41 1 0.000059944 0.000166974 0.000191395 42 1 0.000156353 -0.000053933 0.000085372 43 1 -0.000078681 0.000073437 0.000090339 44 1 -0.000383515 0.000140376 -0.000415293 45 1 0.000046396 -0.000421999 0.000413903 46 1 0.000113511 0.000140375 -0.000027570 47 1 -0.000155627 -0.000313606 0.000021249 48 1 0.000107922 -0.000016564 0.000182520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982524 RMS 0.000534165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002091660 RMS 0.000430166 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= -4.57D-04 DEPred=-5.35D-04 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.5227D-01 6.6016D-01 Trust test= 8.54D-01 RLast= 2.20D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00237 0.00381 0.00492 0.00637 0.00818 Eigenvalues --- 0.01186 0.01221 0.01386 0.01523 0.01693 Eigenvalues --- 0.01732 0.01742 0.01769 0.01845 0.01847 Eigenvalues --- 0.02054 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02225 0.02226 0.02228 0.02244 0.02256 Eigenvalues --- 0.02262 0.02270 0.02281 0.02293 0.02298 Eigenvalues --- 0.02300 0.02317 0.02320 0.02391 0.02467 Eigenvalues --- 0.02498 0.02554 0.02595 0.04337 0.04553 Eigenvalues --- 0.05041 0.05311 0.05425 0.05649 0.05689 Eigenvalues --- 0.05918 0.07013 0.07587 0.09627 0.12659 Eigenvalues --- 0.15584 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 0.16171 0.16541 Eigenvalues --- 0.17491 0.18890 0.20250 0.21992 0.22327 Eigenvalues --- 0.22472 0.22846 0.23313 0.23487 0.23717 Eigenvalues --- 0.23798 0.24404 0.24652 0.24946 0.24978 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25197 Eigenvalues --- 0.26051 0.27683 0.27847 0.29511 0.30006 Eigenvalues --- 0.31075 0.31775 0.33642 0.34777 0.34957 Eigenvalues --- 0.34981 0.35053 0.35143 0.35214 0.35841 Eigenvalues --- 0.35942 0.35950 0.35997 0.36004 0.36041 Eigenvalues --- 0.36196 0.36224 0.36296 0.36372 0.36490 Eigenvalues --- 0.38866 0.39732 0.41400 0.42163 0.42937 Eigenvalues --- 0.43571 0.43794 0.44966 0.46075 0.46747 Eigenvalues --- 0.47266 0.47335 0.47500 0.47835 0.47965 Eigenvalues --- 0.48488 0.48833 0.49048 0.49942 0.52557 Eigenvalues --- 0.53272 0.53670 0.54487 0.56818 0.60302 Eigenvalues --- 0.63857 0.65190 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.63870830D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56992 0.20310 0.26324 -0.03627 Iteration 1 RMS(Cart)= 0.02572095 RMS(Int)= 0.00007771 Iteration 2 RMS(Cart)= 0.00018600 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27221 -0.00012 0.00109 -0.00101 0.00008 3.27229 R2 3.23386 0.00046 0.00018 0.00090 0.00108 3.23494 R3 2.56002 0.00104 0.00047 0.00095 0.00142 2.56143 R4 2.54291 -0.00133 -0.00109 -0.00086 -0.00196 2.54095 R5 2.65809 -0.00093 -0.00115 -0.00062 -0.00176 2.65632 R6 1.83961 -0.00081 -0.00104 -0.00027 -0.00131 1.83830 R7 2.54964 -0.00093 0.00056 -0.00170 -0.00114 2.54850 R8 2.53446 0.00132 0.00043 0.00156 0.00199 2.53645 R9 2.72909 -0.00102 -0.00094 -0.00119 -0.00213 2.72696 R10 2.49236 -0.00003 -0.00011 -0.00003 -0.00013 2.49223 R11 2.56323 -0.00026 0.00010 -0.00041 -0.00031 2.56292 R12 2.49504 -0.00209 -0.00028 -0.00241 -0.00269 2.49235 R13 2.46006 -0.00045 -0.00058 0.00007 -0.00052 2.45955 R14 2.60151 -0.00052 -0.00014 -0.00044 -0.00059 2.60092 R15 2.19183 -0.00109 -0.00012 -0.00048 -0.00060 2.19123 R16 2.03645 -0.00022 0.00013 -0.00060 -0.00047 2.03599 R17 2.03551 0.00006 0.00007 0.00010 0.00017 2.03568 R18 2.92604 -0.00035 -0.00085 0.00026 -0.00060 2.92544 R19 2.05166 0.00042 0.00011 0.00076 0.00087 2.05252 R20 2.05351 0.00054 0.00035 0.00041 0.00076 2.05427 R21 2.95072 -0.00158 -0.00116 -0.00106 -0.00222 2.94850 R22 2.86680 -0.00015 0.00110 -0.00169 -0.00059 2.86621 R23 2.88965 0.00002 -0.00012 0.00015 0.00003 2.88968 R24 2.83607 -0.00130 -0.00112 -0.00078 -0.00190 2.83417 R25 2.05815 0.00033 0.00011 0.00052 0.00063 2.05878 R26 2.05692 0.00000 -0.00001 -0.00012 -0.00012 2.05679 R27 2.05604 0.00030 -0.00005 0.00061 0.00055 2.05659 R28 2.05723 -0.00017 0.00004 -0.00028 -0.00024 2.05699 R29 2.58332 0.00031 0.00011 0.00015 0.00027 2.58359 R30 2.03403 -0.00015 0.00005 -0.00033 -0.00028 2.03376 R31 2.76975 0.00017 -0.00017 0.00051 0.00034 2.77009 R32 2.69528 0.00071 0.00005 0.00108 0.00113 2.69641 R33 2.64448 -0.00067 -0.00007 -0.00091 -0.00099 2.64349 R34 2.64394 -0.00098 0.00001 -0.00137 -0.00136 2.64258 R35 2.60996 0.00026 -0.00018 0.00049 0.00031 2.61026 R36 2.04164 0.00018 0.00012 0.00026 0.00038 2.04201 R37 2.64463 -0.00087 0.00013 -0.00136 -0.00123 2.64340 R38 2.04105 0.00001 0.00009 -0.00005 0.00004 2.04109 R39 2.64228 -0.00062 0.00001 -0.00092 -0.00091 2.64137 R40 2.61171 0.00041 -0.00018 0.00069 0.00051 2.61222 R41 2.04141 -0.00006 0.00011 -0.00019 -0.00009 2.04133 R42 2.04033 0.00006 0.00005 0.00004 0.00010 2.04043 R43 2.62978 -0.00051 0.00016 -0.00089 -0.00073 2.62905 R44 2.62641 0.00018 0.00008 0.00001 0.00009 2.62650 R45 2.61229 -0.00013 0.00020 -0.00031 -0.00011 2.61218 R46 2.03744 -0.00000 -0.00010 0.00013 0.00003 2.03746 R47 2.61239 -0.00033 0.00011 -0.00042 -0.00030 2.61209 R48 2.62256 0.00017 -0.00019 0.00036 0.00017 2.62272 R49 2.04035 -0.00008 0.00004 -0.00017 -0.00013 2.04022 R50 2.60932 -0.00032 -0.00002 -0.00043 -0.00045 2.60886 R51 2.04037 0.00007 0.00003 0.00011 0.00013 2.04050 A1 1.56312 -0.00056 -0.00052 -0.00057 -0.00110 1.56203 A2 1.84983 0.00102 0.00119 0.00269 0.00387 1.85371 A3 1.91521 0.00042 -0.00138 0.00284 0.00146 1.91667 A4 2.12781 -0.00050 0.00014 -0.00201 -0.00187 2.12594 A5 2.23743 0.00008 0.00125 -0.00086 0.00039 2.23782 A6 1.78726 -0.00132 0.00222 -0.00590 -0.00368 1.78358 A7 1.78638 -0.00056 0.00182 -0.00411 -0.00229 1.78409 A8 1.95695 0.00012 -0.00074 0.00123 0.00048 1.95743 A9 2.00875 0.00134 -0.00242 0.00651 0.00409 2.01284 A10 2.12281 -0.00070 0.00139 -0.00353 -0.00214 2.12067 A11 2.15158 -0.00064 0.00104 -0.00297 -0.00193 2.14964 A12 1.92714 0.00012 -0.00022 0.00065 0.00042 1.92756 A13 2.13707 0.00024 -0.00053 0.00139 0.00086 2.13793 A14 2.21884 -0.00036 0.00076 -0.00200 -0.00124 2.21760 A15 1.96847 0.00094 -0.00022 0.00263 0.00241 1.97088 A16 1.87892 -0.00018 0.00215 -0.00193 0.00022 1.87915 A17 1.88398 -0.00020 -0.00033 -0.00018 -0.00051 1.88347 A18 1.93665 -0.00041 -0.00124 -0.00081 -0.00205 1.93459 A19 1.89717 -0.00044 -0.00012 -0.00109 -0.00122 1.89595 A20 1.89682 0.00028 -0.00021 0.00140 0.00119 1.89802 A21 1.91235 0.00034 -0.00011 0.00099 0.00089 1.91323 A22 1.93257 -0.00063 -0.00349 -0.00005 -0.00354 1.92903 A23 1.86633 -0.00004 0.00168 -0.00177 -0.00010 1.86623 A24 1.90155 -0.00044 -0.00141 0.00090 -0.00051 1.90104 A25 1.93870 0.00017 0.00072 0.00085 0.00157 1.94026 A26 1.91244 0.00061 0.00262 -0.00095 0.00167 1.91411 A27 1.94255 0.00056 -0.00081 0.00063 -0.00017 1.94238 A28 1.92284 -0.00155 -0.00543 0.00038 -0.00505 1.91778 A29 1.87751 0.00035 0.00286 -0.00116 0.00170 1.87920 A30 1.91714 0.00043 0.00042 -0.00135 -0.00092 1.91623 A31 1.90808 -0.00014 0.00175 0.00110 0.00285 1.91093 A32 1.89467 0.00036 0.00132 0.00043 0.00175 1.89643 A33 1.92025 -0.00022 -0.00070 -0.00052 -0.00122 1.91903 A34 1.92379 0.00030 0.00026 0.00154 0.00180 1.92559 A35 1.92934 -0.00007 0.00013 -0.00071 -0.00058 1.92876 A36 1.89831 -0.00002 0.00031 -0.00008 0.00023 1.89854 A37 1.89872 0.00000 -0.00020 -0.00077 -0.00097 1.89775 A38 1.89279 0.00000 0.00021 0.00053 0.00074 1.89354 A39 1.98525 0.00050 0.00069 0.00001 0.00071 1.98597 A40 2.14859 0.00055 -0.00017 0.00073 0.00058 2.14917 A41 2.14912 -0.00104 -0.00044 -0.00072 -0.00114 2.14798 A42 1.92829 0.00027 -0.00016 0.00099 0.00083 1.92911 A43 2.10700 -0.00010 0.00053 -0.00049 0.00003 2.10703 A44 2.24769 -0.00016 -0.00037 -0.00044 -0.00081 2.24689 A45 1.99107 -0.00033 0.00074 -0.00164 -0.00091 1.99017 A46 2.08612 -0.00010 -0.00059 0.00054 -0.00005 2.08608 A47 2.20593 0.00044 -0.00015 0.00110 0.00096 2.20688 A48 2.11350 0.00045 0.00017 0.00091 0.00108 2.11458 A49 2.09160 -0.00003 -0.00031 0.00038 0.00007 2.09167 A50 2.07808 -0.00042 0.00013 -0.00129 -0.00115 2.07693 A51 2.10705 0.00025 -0.00010 0.00075 0.00065 2.10771 A52 2.09849 -0.00024 -0.00007 -0.00086 -0.00092 2.09756 A53 2.07755 -0.00001 0.00016 0.00009 0.00025 2.07781 A54 2.08804 0.00039 0.00015 0.00096 0.00111 2.08915 A55 2.09861 0.00019 0.00018 0.00096 0.00114 2.09975 A56 2.09650 -0.00058 -0.00033 -0.00192 -0.00226 2.09425 A57 2.09249 0.00026 -0.00006 0.00079 0.00074 2.09322 A58 2.09249 0.00055 0.00031 0.00126 0.00157 2.09405 A59 2.09821 -0.00081 -0.00025 -0.00205 -0.00230 2.09591 A60 2.08719 0.00057 0.00022 0.00147 0.00170 2.08889 A61 2.09619 -0.00058 -0.00029 -0.00187 -0.00216 2.09402 A62 2.09980 0.00002 0.00007 0.00040 0.00047 2.10027 A63 2.10778 0.00002 -0.00016 0.00015 -0.00001 2.10777 A64 2.08338 -0.00031 -0.00030 -0.00100 -0.00130 2.08208 A65 2.09200 0.00029 0.00047 0.00084 0.00131 2.09331 A66 2.10603 -0.00070 -0.00024 -0.00146 -0.00170 2.10433 A67 2.13369 0.00037 0.00053 0.00024 0.00077 2.13446 A68 2.04341 0.00033 -0.00029 0.00126 0.00097 2.04438 A69 2.08958 -0.00005 0.00038 -0.00058 -0.00020 2.08938 A70 2.09180 -0.00012 -0.00043 -0.00021 -0.00065 2.09115 A71 2.10180 0.00017 0.00006 0.00080 0.00086 2.10266 A72 2.06724 0.00017 0.00050 0.00016 0.00066 2.06790 A73 2.07489 -0.00010 -0.00003 -0.00019 -0.00022 2.07467 A74 2.14105 -0.00007 -0.00047 0.00003 -0.00044 2.14061 A75 2.06182 0.00010 0.00028 0.00018 0.00046 2.06228 A76 2.10155 -0.00020 -0.00062 -0.00044 -0.00106 2.10049 A77 2.11981 0.00010 0.00034 0.00026 0.00059 2.12040 A78 2.07765 0.00004 -0.00000 0.00008 0.00008 2.07773 A79 2.12104 0.00010 0.00022 0.00034 0.00056 2.12160 A80 2.08449 -0.00014 -0.00022 -0.00041 -0.00064 2.08386 A81 2.07229 0.00043 0.00046 0.00062 0.00108 2.07337 A82 2.05784 -0.00009 -0.00059 0.00035 -0.00024 2.05760 A83 2.15285 -0.00035 0.00010 -0.00097 -0.00087 2.15199 A84 3.13888 0.00025 0.00183 0.00457 0.00640 3.14528 A85 3.14538 -0.00025 -0.00298 -0.00263 -0.00561 3.13977 D1 0.00592 -0.00027 -0.00296 -0.00392 -0.00688 -0.00095 D2 3.12569 0.00006 0.00570 -0.00311 0.00260 3.12828 D3 0.00205 0.00021 0.00195 0.00343 0.00538 0.00743 D4 -3.11948 0.00007 0.00177 0.00089 0.00266 -3.11683 D5 1.24871 -0.00032 -0.01075 0.00263 -0.00812 1.24059 D6 -0.84920 0.00041 -0.00674 0.00091 -0.00583 -0.85503 D7 -2.93171 0.00005 -0.00895 0.00315 -0.00580 -2.93750 D8 0.00598 0.00003 0.00026 0.00046 0.00072 0.00670 D9 3.07421 0.00002 0.00036 0.00003 0.00039 3.07460 D10 -0.00815 -0.00001 0.00023 -0.00059 -0.00037 -0.00852 D11 -3.13337 -0.00014 -0.00014 -0.00306 -0.00320 -3.13657 D12 -3.07049 0.00003 0.00018 -0.00008 0.00010 -3.07039 D13 0.08748 -0.00010 -0.00018 -0.00255 -0.00273 0.08475 D14 -1.36439 0.00009 -0.00597 0.00619 0.00021 -1.36418 D15 2.77650 0.00012 -0.00577 0.00686 0.00109 2.77759 D16 0.73180 -0.00001 -0.00649 0.00633 -0.00016 0.73164 D17 1.68930 0.00009 -0.00598 0.00582 -0.00016 1.68914 D18 -0.45299 0.00012 -0.00578 0.00649 0.00071 -0.45228 D19 -2.49770 -0.00002 -0.00649 0.00596 -0.00053 -2.49823 D20 -0.00208 -0.00005 -0.00066 -0.00023 -0.00089 -0.00297 D21 3.13035 0.00001 -0.00028 0.00065 0.00037 3.13072 D22 -0.00258 0.00005 0.00079 -0.00010 0.00069 -0.00189 D23 -3.13483 -0.00002 0.00040 -0.00099 -0.00059 -3.13543 D24 0.00631 -0.00003 -0.00057 0.00039 -0.00018 0.00613 D25 3.13057 0.00011 -0.00020 0.00304 0.00283 3.13341 D26 -0.01218 0.00024 0.00311 0.00325 0.00635 -0.00583 D27 -3.13194 -0.00011 -0.00556 0.00241 -0.00314 -3.13507 D28 0.01396 -0.00007 -0.00157 -0.00053 -0.00210 0.01186 D29 -3.13872 -0.00006 -0.00134 -0.00058 -0.00193 -3.14065 D30 1.25493 0.00024 -0.00331 -0.00823 -0.01153 1.24340 D31 -2.91152 -0.00061 -0.00853 -0.00712 -0.01565 -2.92717 D32 -0.80322 -0.00003 -0.00574 -0.00718 -0.01292 -0.81614 D33 -2.91857 0.00038 -0.00158 -0.00946 -0.01104 -2.92962 D34 -0.80184 -0.00047 -0.00681 -0.00835 -0.01516 -0.81700 D35 1.30646 0.00011 -0.00402 -0.00841 -0.01243 1.29403 D36 -0.83366 0.00020 -0.00267 -0.00891 -0.01158 -0.84524 D37 1.28307 -0.00065 -0.00789 -0.00781 -0.01570 1.26737 D38 -2.89182 -0.00007 -0.00510 -0.00787 -0.01297 -2.90479 D39 -0.99716 0.00024 0.00948 0.00317 0.01265 -0.98451 D40 1.13387 0.00008 0.00578 0.00213 0.00790 1.14176 D41 -3.08699 -0.00014 0.00600 0.00218 0.00818 -3.07881 D42 -3.10150 0.00050 0.01267 0.00140 0.01407 -3.08743 D43 -0.97048 0.00035 0.00896 0.00036 0.00932 -0.96116 D44 1.09184 0.00012 0.00919 0.00042 0.00961 1.10145 D45 1.05736 0.00018 0.01103 0.00038 0.01142 1.06878 D46 -3.09480 0.00003 0.00733 -0.00065 0.00667 -3.08813 D47 -1.03248 -0.00019 0.00755 -0.00060 0.00696 -1.02552 D48 0.09066 -0.00029 -0.00036 0.00347 0.00310 0.09377 D49 -3.06377 -0.00018 0.00062 0.00707 0.00769 -3.05608 D50 2.17652 0.00019 0.00095 0.00406 0.00501 2.18153 D51 -0.97791 0.00031 0.00193 0.00767 0.00959 -0.96832 D52 -2.00480 0.00015 0.00137 0.00510 0.00648 -1.99833 D53 1.12395 0.00026 0.00235 0.00871 0.01106 1.13501 D54 1.02926 -0.00076 -0.00512 -0.00260 -0.00772 1.02154 D55 3.12266 -0.00073 -0.00502 -0.00205 -0.00707 3.11559 D56 -1.06818 -0.00058 -0.00451 -0.00085 -0.00536 -1.07354 D57 -1.10506 0.00053 0.00198 -0.00256 -0.00058 -1.10564 D58 0.98834 0.00056 0.00209 -0.00202 0.00007 0.98841 D59 3.08069 0.00071 0.00260 -0.00082 0.00178 3.08247 D60 3.10086 -0.00008 -0.00096 -0.00294 -0.00390 3.09696 D61 -1.08893 -0.00005 -0.00086 -0.00240 -0.00325 -1.09218 D62 1.00342 0.00010 -0.00034 -0.00120 -0.00154 1.00188 D63 2.32056 -0.00018 0.00392 -0.00782 -0.00390 2.31666 D64 -0.84489 0.00019 0.01339 -0.00692 0.00647 -0.83842 D65 -1.81665 -0.00023 -0.00039 -0.00769 -0.00808 -1.82473 D66 1.30108 0.00014 0.00908 -0.00679 0.00229 1.30337 D67 0.26883 0.00007 0.00280 -0.00689 -0.00409 0.26474 D68 -2.89662 0.00044 0.01227 -0.00599 0.00628 -2.89035 D69 -0.00928 -0.00013 -0.00068 -0.00241 -0.00309 -0.01237 D70 -3.13888 -0.00014 -0.00092 -0.00234 -0.00326 3.14104 D71 3.11019 0.00003 -0.00047 0.00040 -0.00008 3.11012 D72 -0.01941 0.00001 -0.00071 0.00046 -0.00025 -0.01966 D73 2.90169 0.00008 -0.00332 0.00576 0.00244 2.90412 D74 -0.23968 0.00010 -0.00326 0.00595 0.00269 -0.23699 D75 -0.25248 0.00010 -0.00307 0.00568 0.00261 -0.24987 D76 2.88933 0.00011 -0.00300 0.00587 0.00287 2.89220 D77 3.13411 0.00003 -0.00033 0.00057 0.00024 3.13435 D78 -0.02228 -0.00001 -0.00072 -0.00012 -0.00084 -0.02313 D79 -0.00770 0.00001 -0.00039 0.00037 -0.00002 -0.00772 D80 3.11909 -0.00002 -0.00079 -0.00031 -0.00109 3.11799 D81 -3.13765 -0.00001 0.00024 -0.00018 0.00006 -3.13759 D82 -0.00393 0.00001 0.00043 -0.00003 0.00040 -0.00353 D83 0.00416 0.00000 0.00030 0.00001 0.00031 0.00447 D84 3.13789 0.00002 0.00049 0.00016 0.00065 3.13853 D85 0.00627 -0.00002 0.00013 -0.00056 -0.00043 0.00583 D86 3.13956 -0.00002 -0.00000 -0.00061 -0.00061 3.13895 D87 -3.12070 0.00001 0.00052 0.00012 0.00064 -3.12006 D88 0.01259 0.00001 0.00039 0.00008 0.00047 0.01306 D89 3.13738 0.00002 0.00037 0.00018 0.00056 3.13794 D90 -0.00125 0.00002 0.00022 0.00038 0.00061 -0.00064 D91 0.00408 0.00002 0.00050 0.00021 0.00072 0.00480 D92 -3.13456 0.00002 0.00035 0.00041 0.00077 -3.13379 D93 -3.14087 -0.00000 -0.00047 0.00020 -0.00027 -3.14114 D94 0.00462 -0.00003 -0.00050 -0.00033 -0.00083 0.00379 D95 -0.00223 -0.00001 -0.00032 -0.00000 -0.00032 -0.00255 D96 -3.13993 -0.00003 -0.00035 -0.00054 -0.00088 -3.14081 D97 0.00074 -0.00000 0.00005 -0.00020 -0.00014 0.00060 D98 -3.13295 -0.00002 -0.00014 -0.00033 -0.00047 -3.13342 D99 3.13843 0.00002 0.00008 0.00033 0.00042 3.13885 D100 0.00474 0.00000 -0.00010 0.00020 0.00009 0.00483 D101 3.13056 0.00003 0.00006 0.00155 0.00160 3.13216 D102 -0.00808 -0.00004 -0.00039 -0.00030 -0.00068 -0.00877 D103 0.00117 -0.00008 -0.00088 -0.00187 -0.00275 -0.00159 D104 -3.13748 -0.00015 -0.00132 -0.00372 -0.00504 3.14067 D105 0.03274 0.00004 0.00082 -0.00063 0.00019 0.03292 D106 -3.13113 -0.00001 -0.00034 -0.00088 -0.00123 -3.13236 D107 -3.12126 0.00015 0.00177 0.00283 0.00460 -3.11666 D108 -0.00194 0.00010 0.00060 0.00258 0.00319 0.00125 D109 3.13987 0.00005 0.00037 0.00105 0.00142 3.14130 D110 -0.00199 0.00001 0.00063 -0.00014 0.00048 -0.00151 D111 -0.00468 0.00012 0.00082 0.00290 0.00372 -0.00096 D112 3.13664 0.00008 0.00107 0.00171 0.00278 3.13942 D113 -3.13850 0.00001 0.00022 0.00038 0.00060 -3.13790 D114 0.00113 -0.00006 -0.00017 -0.00162 -0.00179 -0.00066 D115 0.00336 0.00005 -0.00003 0.00158 0.00154 0.00491 D116 -3.14020 -0.00003 -0.00043 -0.00042 -0.00084 -3.14104 D117 -0.00393 -0.00004 -0.00026 -0.00091 -0.00118 -0.00511 D118 3.13610 -0.00008 -0.00052 -0.00205 -0.00257 3.13352 D119 3.13965 0.00004 0.00014 0.00110 0.00124 3.14089 D120 -0.00351 -0.00000 -0.00013 -0.00003 -0.00016 -0.00366 D121 3.12288 -0.00008 -0.00117 -0.00144 -0.00261 3.12027 D122 0.00339 -0.00004 -0.00003 -0.00119 -0.00122 0.00216 D123 -0.01718 -0.00004 -0.00091 -0.00033 -0.00124 -0.01842 D124 -3.13668 0.00001 0.00022 -0.00008 0.00014 -3.13653 Item Value Threshold Converged? Maximum Force 0.002092 0.000002 NO RMS Force 0.000430 0.000001 NO Maximum Displacement 0.126531 0.000006 NO RMS Displacement 0.025760 0.000004 NO Predicted change in Energy=-8.190721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910247 8.067329 6.693233 2 9 0 -1.690943 11.043748 3.040560 3 9 0 2.310468 9.167977 -0.080452 4 8 0 1.180357 8.321526 4.490870 5 7 0 1.078356 11.287579 4.988180 6 7 0 2.358379 11.075547 5.356057 7 7 0 2.168003 13.017627 4.215396 8 7 0 -0.474343 7.329932 6.511011 9 7 0 3.580713 4.028964 12.034397 10 6 0 2.967485 12.140104 4.871262 11 6 0 0.985574 12.440685 4.307497 12 6 0 0.042862 10.315246 5.242536 13 6 0 0.063013 9.136461 4.239243 14 6 0 -1.256613 8.318330 4.393285 15 6 0 -1.260306 7.093131 3.478306 16 6 0 -1.425925 7.887337 5.819791 17 6 0 -2.176924 7.341564 8.059233 18 6 0 -0.876012 7.018523 7.790080 19 6 0 2.821369 4.535931 11.319596 20 6 0 0.071986 6.383858 8.710550 21 6 0 -0.192062 6.307058 10.082130 22 6 0 0.703082 5.699599 10.941012 23 6 0 1.891089 5.160587 10.436215 24 6 0 2.169398 5.236400 9.068551 25 6 0 1.264100 5.843382 8.218357 26 6 0 0.191661 9.633937 2.812201 27 6 0 1.216322 9.172868 1.991824 28 6 0 1.310293 9.629675 0.690566 29 6 0 0.418153 10.538382 0.153004 30 6 0 -0.605869 11.008650 0.963222 31 6 0 -0.697137 10.550064 2.262179 32 1 0 4.026132 12.291496 5.002158 33 1 0 0.050803 12.810661 3.920518 34 1 0 0.997497 7.860871 5.327934 35 1 0 -2.085043 8.973666 4.126530 36 1 0 -2.737529 7.180527 8.963686 37 1 0 -1.097066 6.737705 10.486086 38 1 0 0.492909 5.646576 11.999138 39 1 0 3.087017 4.818936 8.680499 40 1 0 1.471440 5.897495 7.160087 41 1 0 1.930745 8.461879 2.374664 42 1 0 0.526263 10.869853 -0.868787 43 1 0 -1.328665 11.724912 0.602007 44 1 0 -0.911079 10.833611 5.210676 45 1 0 0.193057 9.921123 6.244452 46 1 0 -0.408990 6.455197 3.708379 47 1 0 -2.175094 6.520206 3.617316 48 1 0 -1.198035 7.396296 2.434721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867010 0.000000 3 F 8.622650 5.410224 0.000000 4 O 4.652747 4.214054 4.784413 0.000000 5 N 5.402423 3.394363 5.630439 3.009184 0.000000 6 N 6.212554 4.664713 5.761662 3.117838 1.348610 7 N 7.512240 4.490870 5.770131 4.806734 2.185770 8 N 2.551586 5.226526 7.387892 2.793252 4.515845 9 N 9.325716 12.565296 13.220913 9.005143 10.421058 10 C 7.379350 5.123907 5.812459 4.233209 2.075879 11 C 6.324191 3.274188 5.632056 4.127836 1.342233 12 C 3.984784 2.895771 5.898513 2.415329 1.443045 13 C 4.000673 2.854986 4.869477 1.405665 2.493820 14 C 2.843812 3.073501 5.784486 2.438925 3.823927 15 C 3.742608 3.998054 5.451621 2.913945 5.034129 16 C 1.731620 4.213939 7.100249 2.957577 4.304027 17 C 1.711857 6.255351 9.472430 4.996487 5.966511 18 C 2.537948 6.278892 8.758943 4.100154 5.467636 19 C 8.168564 11.456661 12.315761 7.978418 9.418582 20 C 3.974589 7.547932 9.489143 4.773756 6.238213 21 C 4.687399 8.617806 10.850142 6.099492 7.236566 22 C 6.058541 9.834044 11.665590 6.979013 8.173283 23 C 6.746250 10.106347 11.262119 6.770805 8.239032 24 C 6.281647 9.217603 9.958989 5.608152 7.379469 25 C 4.969619 7.911110 9.001002 4.476870 6.333074 26 C 5.209463 2.363031 3.615784 2.349015 2.873264 27 C 6.352482 3.612787 2.343396 2.640323 3.670039 28 C 7.502392 4.065648 1.344613 4.021250 4.612150 29 C 7.743316 3.611324 2.348056 4.930769 4.937215 30 C 6.840654 2.343918 3.603103 4.780747 4.372037 31 C 5.540403 1.355453 4.055092 3.668573 3.335773 32 H 8.295581 6.171685 6.207479 4.911263 3.114068 33 H 6.241391 2.632487 5.863702 4.664067 2.124982 34 H 4.144530 4.752946 5.716909 0.972788 3.444459 35 H 2.844358 2.370629 6.087443 3.349756 4.012945 36 H 2.443605 7.148652 10.546499 6.054567 6.872663 37 H 4.409224 8.621516 11.365264 6.605888 7.460615 38 H 6.752344 10.684324 12.712996 8.000127 9.017605 39 H 7.104115 9.663648 9.811801 5.784158 7.714355 40 H 4.911752 7.311298 7.989081 3.617371 5.824491 41 H 6.499300 4.497342 2.582704 2.249691 3.942285 42 H 8.766293 4.497693 2.588675 5.970572 5.897742 43 H 7.278897 2.557689 4.499661 5.744691 5.022303 44 H 3.721151 2.315546 6.414728 3.347058 2.052668 45 H 3.642588 3.882611 6.712307 2.570704 2.056497 46 H 4.214808 4.810840 5.395356 2.573228 5.215555 47 H 3.520696 4.585791 6.387835 3.907288 5.932289 48 H 4.638629 3.730134 4.666320 3.277278 5.181138 6 7 8 9 10 6 N 0.000000 7 N 2.260315 0.000000 8 N 4.836100 6.678452 0.000000 9 N 9.785124 11.997024 7.605765 0.000000 10 C 1.318832 1.356237 6.137809 10.838687 0.000000 11 C 2.201743 1.318895 5.753835 11.713103 2.082343 12 C 2.439788 3.588051 3.284604 9.907730 3.467185 13 C 3.205625 4.415315 2.951818 9.961183 4.225787 14 C 4.647293 5.817476 2.464476 10.009245 5.716416 15 C 5.699163 6.884494 3.141832 10.297149 6.729523 16 C 4.969979 6.466087 1.301536 8.864243 6.187712 17 C 6.466743 8.116106 2.301285 7.741165 7.723606 18 C 5.731073 7.617982 1.376348 6.842082 7.037227 19 C 8.862547 11.083128 6.464569 1.159551 9.971249 20 C 6.204205 8.282909 2.455912 5.376304 7.500560 21 C 7.181852 9.220641 3.725433 4.820258 8.435657 22 C 7.926698 10.046563 4.865103 3.502467 9.135069 23 C 7.811089 10.025385 5.070360 2.586423 8.991161 24 C 6.921991 9.170639 4.232405 3.499422 8.118824 25 C 6.063477 8.265018 2.854303 4.818814 7.331662 26 C 3.639246 4.162240 4.408310 11.311512 4.269169 27 C 4.030204 4.542262 5.165057 11.528372 4.490237 28 C 4.995582 4.963700 6.507789 12.853221 5.150413 29 C 5.578958 5.070666 7.177391 13.911930 5.597013 30 C 5.299834 4.723028 6.657945 13.740976 5.414963 31 C 4.379998 4.255931 5.335865 12.502839 4.771267 32 H 2.094081 2.144505 6.866442 10.859108 1.077398 33 H 3.224329 2.147633 6.084802 12.466495 3.140159 34 H 3.490978 5.403698 1.961601 8.144517 4.732994 35 H 5.066916 5.869406 3.313905 10.912618 6.009076 36 H 7.358970 8.982329 3.340651 7.699467 8.596075 37 H 7.554744 9.456196 4.066908 5.622825 8.788215 38 H 8.779762 10.850114 5.821409 3.486036 9.954699 39 H 7.122359 9.380845 4.867757 3.480865 8.253730 40 H 5.554584 7.736451 2.501848 5.630217 6.815205 41 H 3.987836 4.919291 4.916819 10.755630 4.564775 42 H 6.492121 5.758226 8.245827 14.920442 6.365632 43 H 6.051194 5.191761 7.413638 14.629735 6.070900 44 H 3.281619 3.904005 3.762629 10.632148 4.106748 45 H 2.609705 4.195929 2.689004 8.928449 3.808803 46 H 5.632123 7.068483 2.936695 9.546042 6.713497 47 H 6.657832 7.838155 3.452778 10.496802 7.720217 48 H 5.892297 6.789726 4.140564 11.239623 6.766979 11 12 13 14 15 11 C 0.000000 12 C 2.506092 0.000000 13 C 3.431279 1.548075 0.000000 14 C 4.693460 2.529334 1.560281 0.000000 15 C 5.858999 3.897791 2.550567 1.529154 0.000000 16 C 5.369854 2.895738 2.505071 1.499781 2.478052 17 C 7.076578 4.658757 4.778211 3.903873 4.678333 18 C 6.707737 4.266462 4.239797 3.656853 4.329508 19 C 10.724962 8.834662 8.882838 8.883145 9.202455 20 C 7.543651 5.242497 5.250666 4.913872 5.445589 21 C 8.506150 6.288277 6.496916 6.127108 6.735692 22 C 9.461794 7.362928 7.558797 7.319214 7.841479 23 C 9.559339 7.547235 7.586297 7.509752 7.878992 24 C 8.716123 6.704866 6.555117 6.564599 6.816242 25 C 7.674425 5.508584 5.302860 5.206778 5.513853 26 C 3.277810 2.528409 1.516734 2.515581 3.001267 27 C 4.011759 3.639940 2.526329 3.551430 3.559301 28 C 4.592321 4.774601 3.793689 4.692415 4.562185 29 C 4.604403 5.108225 4.334611 5.070843 5.073915 30 C 3.970843 4.383399 3.832076 4.407564 4.699492 31 C 3.254118 3.079815 2.546543 3.136122 3.707629 32 H 3.122467 4.453065 5.122753 6.638084 7.569118 33 H 1.077234 2.823985 3.688019 4.702540 5.882576 34 H 4.692134 2.634877 1.919802 2.482710 3.017983 35 H 4.634831 2.751960 2.157162 1.089458 2.153322 36 H 7.950525 5.603926 5.830015 4.937233 5.681480 37 H 8.662351 6.449267 6.791381 6.296511 7.018685 38 H 10.274433 8.225004 8.519394 8.249127 8.818778 39 H 9.034946 7.162115 6.892777 7.035132 7.150803 40 H 7.154485 5.023381 4.583219 4.577980 4.737878 41 H 4.523282 3.901763 2.723993 3.775537 3.643391 42 H 5.428849 6.155448 5.413984 6.113781 6.029318 43 H 4.427041 5.040114 4.676144 5.097428 5.452629 44 H 2.644941 1.086149 2.184687 2.667239 4.136938 45 H 3.275374 1.087073 2.157190 2.845576 4.214423 46 H 6.174935 4.178251 2.773766 2.158431 1.088408 47 H 6.746721 4.686469 3.498671 2.163096 1.088303 48 H 5.807004 4.236026 2.806192 2.165537 1.088511 16 17 18 19 20 16 C 0.000000 17 C 2.424246 0.000000 18 C 2.222450 1.367176 0.000000 19 C 7.714875 6.594276 5.682550 0.000000 20 C 3.586178 2.529627 1.465866 4.216760 0.000000 21 C 4.710333 3.016951 2.495489 3.707961 1.398875 22 C 5.962028 4.392623 3.763172 2.446342 2.416910 23 C 6.304690 5.191862 4.255679 1.426877 2.789883 24 C 5.523428 4.933655 3.752995 2.446002 2.417429 25 C 4.143321 3.756397 2.478801 3.708396 1.398393 26 C 3.835727 6.196493 5.723601 10.260644 6.735567 27 C 4.825701 7.188967 6.529842 10.539673 7.364059 28 C 6.068903 8.467195 7.874081 11.883008 8.740073 29 C 6.522357 8.914176 8.508185 12.903397 9.519007 30 C 5.831068 8.140584 7.912022 12.684501 9.048165 31 C 4.503093 6.788968 6.562124 11.427445 7.715589 32 H 7.056207 8.504436 7.720607 10.075231 8.017956 33 H 5.479697 7.211293 7.027187 11.440872 8.015525 34 H 2.472974 4.219790 3.206517 7.090963 3.805290 35 H 2.116997 4.258914 4.325036 9.772746 5.689738 36 H 3.479074 1.076218 2.206545 6.591324 2.931234 37 H 4.817064 2.724033 2.719590 4.571289 2.155091 38 H 6.847427 5.052113 4.633827 2.667777 3.396406 39 H 6.161605 5.870153 4.619158 2.667489 3.397101 40 H 3.761727 4.025464 2.676588 4.580141 2.144517 41 H 4.844196 7.102279 6.268005 9.809082 6.922182 42 H 7.579150 9.973244 9.579932 13.926334 10.587456 43 H 6.477786 8.691576 8.603684 13.556214 9.810053 44 H 3.052314 4.680923 4.605372 9.534718 5.745941 45 H 2.633956 3.945170 3.457884 7.852732 4.313761 46 H 2.746497 4.779244 4.146774 8.488194 5.025748 47 H 2.698369 4.517218 4.398624 9.392928 5.568571 48 H 3.428083 5.709321 5.378316 10.162593 6.482593 21 22 23 24 25 21 C 0.000000 22 C 1.381291 0.000000 23 C 2.404015 1.398826 0.000000 24 C 2.783908 2.422962 1.397751 0.000000 25 C 2.410198 2.783571 2.403792 1.382325 0.000000 26 C 8.004202 9.045338 9.001362 7.898842 6.689167 27 C 8.697670 9.613271 9.373444 8.153785 7.060982 28 C 10.074638 10.994810 10.737213 9.498924 8.426493 29 C 10.810366 11.826923 11.697634 10.519736 9.370622 30 C 10.267945 11.377859 11.409305 10.330409 9.100207 31 C 8.911220 10.040406 10.127203 9.098283 7.840622 32 H 8.911384 9.474478 9.216140 8.352089 7.716925 33 H 8.962215 10.013990 10.215899 9.400006 8.275656 34 H 5.141184 6.021995 5.846757 4.717353 3.534952 35 H 6.794362 8.057935 8.376235 7.516049 6.144793 36 H 2.914321 4.235654 5.260475 5.279068 4.284449 37 H 1.080587 2.127241 3.379180 3.864338 3.393746 38 H 2.140173 1.080099 2.152631 3.401058 3.863648 39 H 3.864121 3.401269 2.151629 1.080224 2.141516 40 H 3.387229 3.863280 3.384103 2.136921 1.079747 41 H 8.279770 9.084033 8.711412 7.434298 6.438143 42 H 11.885188 12.893182 12.738192 11.540640 10.410860 43 H 10.978057 12.137850 12.254338 11.225845 9.966123 44 H 6.688627 7.861319 8.206193 7.463331 6.219319 45 H 5.285599 6.335539 6.566345 5.816192 4.655255 46 H 6.379162 7.356536 7.227043 6.071656 4.849067 47 H 6.765476 7.911625 8.054799 7.087928 5.784092 48 H 7.789819 8.879753 8.863689 7.746771 6.474882 26 27 28 29 30 26 C 0.000000 27 C 1.391234 0.000000 28 C 2.398476 1.382308 0.000000 29 C 2.817915 2.425481 1.382257 0.000000 30 C 2.438158 2.783613 2.376466 1.387886 0.000000 31 C 1.389883 2.372991 2.710509 2.385923 1.380551 32 H 5.153804 5.165557 5.748991 6.293267 6.278068 33 H 3.367460 4.279233 4.705059 4.415015 3.524779 34 H 3.181517 3.591497 4.973097 5.855306 5.615159 35 H 2.710498 3.936453 4.874885 4.950074 4.041736 36 H 7.241557 8.258887 9.530356 9.942918 9.121728 37 H 8.302860 9.134236 10.493382 11.113668 10.448310 38 H 10.019462 10.635055 12.017362 12.816639 12.318709 39 H 8.124300 8.197231 9.494155 10.609103 10.559656 40 H 5.873921 6.124058 7.470598 8.470327 8.297002 41 H 2.142328 1.078180 2.141237 3.396406 3.861687 42 H 3.897322 3.396915 2.141104 1.079638 2.158065 43 H 3.401253 3.862833 3.370750 2.158895 1.079787 44 H 2.899645 4.200585 5.178354 5.237754 4.262002 45 H 3.444246 4.437545 5.672637 6.126778 5.450907 46 H 3.356830 3.601935 4.705363 5.476975 5.320581 47 H 3.993127 4.602232 5.512040 5.905263 5.445440 48 H 2.660974 3.030097 3.784411 4.206068 3.945260 31 32 33 34 35 31 C 0.000000 32 H 5.731434 0.000000 33 H 2.901689 4.152435 0.000000 34 H 4.416152 5.376727 5.232348 0.000000 35 H 2.808402 7.008650 4.396227 3.490521 0.000000 36 H 7.773492 9.357500 8.056472 5.256613 5.199919 37 H 9.073404 9.336231 9.016933 5.679368 6.813191 38 H 10.966712 10.276008 10.806649 7.047175 8.927111 39 H 9.400025 8.381603 9.784870 4.985895 8.046776 40 H 7.094971 7.215702 7.765621 2.726949 5.595878 41 H 3.358412 5.095129 4.983548 3.154990 4.411066 42 H 3.376673 6.981271 5.189436 6.904736 5.947070 43 H 2.129616 6.953862 3.754238 6.532704 4.534724 44 H 2.969816 5.152180 2.549206 3.534628 2.452134 45 H 4.128742 4.674872 3.710840 2.394111 3.251616 46 H 4.352294 7.443558 6.375605 2.564583 3.053963 47 H 4.501168 8.583750 6.679549 3.845638 2.507364 48 H 3.197956 7.605697 5.751742 3.661540 2.477316 36 37 38 39 40 36 H 0.000000 37 H 2.281427 0.000000 38 H 4.690704 2.451104 0.000000 39 H 6.291473 4.944529 4.292755 0.000000 40 H 4.755476 4.285492 4.943369 2.466786 0.000000 41 H 8.176175 8.828113 10.130340 7.373707 5.448605 42 H 10.997317 12.191923 13.887665 11.591372 9.491075 43 H 9.620499 11.073431 13.044496 11.508813 9.209113 44 H 5.546713 6.681391 8.657928 8.012537 5.817373 45 H 4.847002 5.458023 7.174822 6.351506 4.319980 46 H 5.793656 6.818399 8.378781 6.294553 3.970055 47 H 5.416274 6.956252 8.839480 7.497996 5.122128 48 H 6.711481 8.078886 9.869087 8.000887 5.630415 41 42 43 44 45 41 H 0.000000 42 H 4.276784 0.000000 43 H 4.940996 2.516966 0.000000 44 H 4.663050 6.247171 4.712603 0.000000 45 H 4.486001 7.183960 6.116083 1.766478 0.000000 46 H 3.358560 6.427623 6.185890 4.656126 4.336677 47 H 4.708735 6.807487 6.074330 4.768857 4.906752 48 H 3.305804 5.094308 4.702427 4.427574 4.777440 46 47 48 46 H 0.000000 47 H 1.769644 0.000000 48 H 1.769311 1.766552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386215 0.0704176 0.0657412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.1256324589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.0857964882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.001563 -0.000185 0.002830 Rot= 1.000000 0.000078 -0.000132 -0.000054 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 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1714 1595. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2410 1384. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55915692 A.U. after 9 cycles NFock= 9 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 0.000012149 -0.000066658 -0.000132161 2 9 -0.000520014 -0.000063886 0.000059242 3 9 -0.000416519 0.000189080 0.000246525 4 8 -0.000541296 0.000057720 0.000214008 5 7 -0.000623094 -0.000835395 0.000212011 6 7 -0.000073426 0.000344433 -0.000287896 7 7 -0.000199751 -0.000558042 0.000285132 8 7 -0.000194343 -0.000126186 -0.000068264 9 7 -0.000394374 0.000138200 -0.000147126 10 6 0.000544675 0.000283209 -0.000082001 11 6 0.000086544 0.000430475 -0.000025702 12 6 0.000380737 0.000207178 -0.000033720 13 6 0.000354612 -0.000085280 0.000126027 14 6 0.000344185 0.000027316 0.000087175 15 6 -0.000065872 -0.000019492 0.000054880 16 6 -0.000106550 0.000103367 -0.000011593 17 6 0.000082447 0.000167018 0.000150330 18 6 0.000073496 -0.000118127 -0.000042227 19 6 0.000640635 -0.000209241 0.000162885 20 6 0.000068282 -0.000006243 0.000016114 21 6 0.000163541 -0.000148009 -0.000173870 22 6 -0.000019030 0.000069271 -0.000372402 23 6 -0.000080319 -0.000049528 0.000146231 24 6 -0.000314755 0.000120785 0.000140060 25 6 -0.000071533 0.000095963 0.000100064 26 6 0.000040997 0.000053298 -0.000178129 27 6 -0.000112620 -0.000143290 0.000056452 28 6 0.000377278 -0.000121979 -0.000379298 29 6 0.000060920 -0.000080287 0.000030599 30 6 -0.000000341 -0.000063695 0.000105637 31 6 0.000295349 0.000078062 -0.000203504 32 1 0.000044305 0.000018251 0.000013883 33 1 0.000050476 0.000011773 -0.000037850 34 1 0.000112286 0.000097441 -0.000146954 35 1 -0.000116764 0.000220951 -0.000129798 36 1 0.000012100 0.000037187 -0.000015221 37 1 -0.000057922 0.000018883 0.000016833 38 1 0.000085289 -0.000047992 0.000038351 39 1 0.000034791 -0.000021692 0.000069496 40 1 -0.000037082 0.000017575 -0.000025858 41 1 -0.000007734 0.000095065 0.000084655 42 1 0.000057136 -0.000020112 0.000020303 43 1 -0.000029227 0.000027265 0.000023228 44 1 -0.000015015 -0.000015912 -0.000111715 45 1 0.000025591 -0.000106439 0.000113669 46 1 0.000025257 0.000077294 -0.000006935 47 1 -0.000027945 -0.000074086 0.000013917 48 1 0.000052446 -0.000005486 0.000024516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835395 RMS 0.000199840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515727 RMS 0.000124123 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= -8.09D-05 DEPred=-8.19D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 4.2426D-01 1.8968D-01 Trust test= 9.88D-01 RLast= 6.32D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00380 0.00538 0.00732 0.00799 Eigenvalues --- 0.01153 0.01221 0.01370 0.01546 0.01710 Eigenvalues --- 0.01738 0.01746 0.01840 0.01846 0.01905 Eigenvalues --- 0.02095 0.02124 0.02126 0.02185 0.02193 Eigenvalues --- 0.02226 0.02226 0.02228 0.02242 0.02256 Eigenvalues --- 0.02261 0.02262 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02388 0.02483 Eigenvalues --- 0.02522 0.02574 0.02683 0.04329 0.04608 Eigenvalues --- 0.05050 0.05336 0.05428 0.05630 0.05686 Eigenvalues --- 0.05907 0.07067 0.07452 0.09607 0.12692 Eigenvalues --- 0.15603 0.15854 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16056 0.16482 Eigenvalues --- 0.17332 0.18916 0.20688 0.21988 0.22283 Eigenvalues --- 0.22397 0.22828 0.23404 0.23517 0.23618 Eigenvalues --- 0.23761 0.24400 0.24543 0.24878 0.24955 Eigenvalues --- 0.24995 0.24998 0.24999 0.25000 0.25104 Eigenvalues --- 0.26450 0.27794 0.29509 0.29591 0.30175 Eigenvalues --- 0.31084 0.33018 0.33592 0.34681 0.34960 Eigenvalues --- 0.34984 0.35044 0.35085 0.35365 0.35827 Eigenvalues --- 0.35950 0.35954 0.35994 0.36004 0.36039 Eigenvalues --- 0.36196 0.36219 0.36298 0.36463 0.36508 Eigenvalues --- 0.38390 0.39462 0.41248 0.42163 0.42924 Eigenvalues --- 0.43578 0.43850 0.44546 0.46067 0.46118 Eigenvalues --- 0.47192 0.47310 0.47477 0.47831 0.47937 Eigenvalues --- 0.48419 0.48859 0.48933 0.49861 0.52511 Eigenvalues --- 0.52859 0.53647 0.54505 0.56512 0.60188 Eigenvalues --- 0.64042 0.65996 1.28435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.84798109D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78816 0.34216 -0.15232 -0.16835 0.19035 Iteration 1 RMS(Cart)= 0.02159460 RMS(Int)= 0.00010902 Iteration 2 RMS(Cart)= 0.00018949 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27229 -0.00009 0.00021 -0.00098 -0.00077 3.27151 R2 3.23494 0.00015 0.00042 0.00032 0.00074 3.23568 R3 2.56143 0.00039 0.00051 0.00048 0.00099 2.56242 R4 2.54095 -0.00052 -0.00085 -0.00018 -0.00103 2.53992 R5 2.65632 -0.00042 -0.00078 -0.00016 -0.00093 2.65539 R6 1.83830 -0.00019 -0.00044 -0.00003 -0.00047 1.83784 R7 2.54850 0.00022 -0.00057 0.00021 -0.00037 2.54814 R8 2.53645 0.00021 0.00091 0.00001 0.00092 2.53738 R9 2.72696 -0.00035 -0.00093 -0.00025 -0.00117 2.72579 R10 2.49223 0.00008 -0.00011 0.00023 0.00012 2.49235 R11 2.56292 -0.00023 0.00002 -0.00062 -0.00060 2.56232 R12 2.49235 -0.00010 -0.00126 0.00015 -0.00111 2.49124 R13 2.45955 -0.00011 -0.00004 -0.00013 -0.00017 2.45937 R14 2.60092 -0.00011 -0.00001 -0.00044 -0.00045 2.60047 R15 2.19123 -0.00041 -0.00019 -0.00028 -0.00047 2.19076 R16 2.03599 0.00004 -0.00023 0.00008 -0.00015 2.03584 R17 2.03568 -0.00002 0.00006 -0.00005 0.00001 2.03569 R18 2.92544 -0.00013 0.00029 -0.00079 -0.00049 2.92495 R19 2.05252 0.00001 0.00030 0.00009 0.00039 2.05291 R20 2.05427 0.00015 -0.00004 0.00062 0.00058 2.05485 R21 2.94850 -0.00023 0.00133 -0.00323 -0.00190 2.94661 R22 2.86621 0.00009 -0.00067 0.00029 -0.00037 2.86584 R23 2.88968 -0.00003 0.00003 -0.00005 -0.00002 2.88966 R24 2.83417 -0.00012 0.00055 -0.00169 -0.00114 2.83303 R25 2.05878 0.00025 0.00023 0.00054 0.00078 2.05956 R26 2.05679 -0.00002 -0.00015 0.00006 -0.00009 2.05671 R27 2.05659 0.00006 0.00017 0.00025 0.00042 2.05701 R28 2.05699 -0.00002 -0.00001 -0.00018 -0.00019 2.05680 R29 2.58359 0.00004 -0.00015 0.00040 0.00025 2.58384 R30 2.03376 -0.00003 -0.00010 -0.00010 -0.00020 2.03356 R31 2.77009 0.00001 0.00016 0.00008 0.00024 2.77033 R32 2.69641 0.00020 0.00034 0.00056 0.00090 2.69731 R33 2.64349 -0.00019 -0.00032 -0.00042 -0.00075 2.64274 R34 2.64258 -0.00021 -0.00038 -0.00063 -0.00101 2.64157 R35 2.61026 -0.00003 0.00008 0.00010 0.00018 2.61044 R36 2.04201 0.00006 0.00014 0.00011 0.00025 2.04227 R37 2.64340 -0.00018 -0.00036 -0.00058 -0.00095 2.64245 R38 2.04109 0.00002 0.00002 0.00001 0.00003 2.04112 R39 2.64137 -0.00018 -0.00030 -0.00044 -0.00074 2.64063 R40 2.61222 0.00003 0.00013 0.00024 0.00037 2.61259 R41 2.04133 0.00001 -0.00002 -0.00005 -0.00006 2.04126 R42 2.04043 0.00002 0.00002 0.00004 0.00006 2.04049 R43 2.62905 -0.00011 -0.00027 -0.00030 -0.00057 2.62848 R44 2.62650 0.00012 -0.00019 0.00048 0.00029 2.62679 R45 2.61218 0.00003 0.00001 -0.00012 -0.00010 2.61208 R46 2.03746 -0.00004 0.00006 -0.00010 -0.00004 2.03742 R47 2.61209 -0.00013 0.00005 -0.00050 -0.00046 2.61163 R48 2.62272 0.00007 0.00000 0.00029 0.00030 2.62302 R49 2.04022 -0.00002 -0.00003 -0.00010 -0.00013 2.04009 R50 2.60886 -0.00010 -0.00016 -0.00019 -0.00035 2.60851 R51 2.04050 0.00003 0.00004 0.00007 0.00011 2.04062 A1 1.56203 -0.00003 0.00016 -0.00070 -0.00054 1.56149 A2 1.85371 0.00012 0.00092 0.00083 0.00174 1.85545 A3 1.91667 -0.00036 0.00078 -0.00059 0.00019 1.91685 A4 2.12594 0.00022 -0.00110 0.00108 -0.00001 2.12592 A5 2.23782 0.00014 0.00034 -0.00047 -0.00013 2.23769 A6 1.78358 0.00040 -0.00185 0.00080 -0.00104 1.78254 A7 1.78409 0.00042 -0.00124 0.00074 -0.00049 1.78360 A8 1.95743 0.00013 0.00085 -0.00027 0.00058 1.95801 A9 2.01284 -0.00042 0.00206 -0.00086 0.00120 2.01404 A10 2.12067 0.00022 -0.00108 0.00040 -0.00068 2.11999 A11 2.14964 0.00020 -0.00099 0.00047 -0.00052 2.14912 A12 1.92756 -0.00004 0.00024 -0.00009 0.00015 1.92771 A13 2.13793 0.00006 0.00012 0.00085 0.00098 2.13891 A14 2.21760 -0.00003 -0.00036 -0.00074 -0.00110 2.21650 A15 1.97088 0.00013 0.00058 0.00094 0.00153 1.97241 A16 1.87915 -0.00002 -0.00020 -0.00044 -0.00064 1.87851 A17 1.88347 -0.00001 -0.00058 0.00070 0.00012 1.88359 A18 1.93459 -0.00005 -0.00062 -0.00004 -0.00066 1.93394 A19 1.89595 -0.00012 0.00025 -0.00161 -0.00137 1.89459 A20 1.89802 0.00006 0.00058 0.00048 0.00106 1.89908 A21 1.91323 -0.00018 0.00127 -0.00229 -0.00102 1.91221 A22 1.92903 0.00009 0.00219 -0.00368 -0.00149 1.92754 A23 1.86623 0.00006 -0.00176 0.00236 0.00060 1.86683 A24 1.90104 -0.00001 0.00141 -0.00151 -0.00010 1.90094 A25 1.94026 0.00026 -0.00100 0.00332 0.00231 1.94258 A26 1.91411 -0.00020 -0.00214 0.00181 -0.00032 1.91379 A27 1.94238 0.00007 -0.00017 0.00036 0.00018 1.94256 A28 1.91778 -0.00003 0.00417 -0.00653 -0.00236 1.91542 A29 1.87920 -0.00007 -0.00196 0.00183 -0.00013 1.87907 A30 1.91623 -0.00008 -0.00018 -0.00125 -0.00143 1.91480 A31 1.91093 0.00004 -0.00079 0.00249 0.00171 1.91264 A32 1.89643 0.00008 -0.00114 0.00327 0.00213 1.89856 A33 1.91903 -0.00010 -0.00037 -0.00047 -0.00084 1.91819 A34 1.92559 0.00008 0.00070 0.00054 0.00124 1.92684 A35 1.92876 0.00000 -0.00036 0.00004 -0.00032 1.92845 A36 1.89854 0.00001 0.00020 -0.00019 0.00001 1.89854 A37 1.89775 -0.00000 -0.00040 -0.00034 -0.00074 1.89701 A38 1.89354 0.00001 0.00023 0.00041 0.00064 1.89417 A39 1.98597 -0.00000 -0.00065 0.00100 0.00035 1.98631 A40 2.14917 0.00027 -0.00109 0.00289 0.00179 2.15096 A41 2.14798 -0.00026 0.00168 -0.00380 -0.00212 2.14587 A42 1.92911 -0.00001 0.00009 0.00046 0.00056 1.92967 A43 2.10703 -0.00001 0.00031 -0.00075 -0.00043 2.10660 A44 2.24689 0.00002 -0.00044 0.00031 -0.00012 2.24676 A45 1.99017 -0.00008 -0.00045 -0.00048 -0.00093 1.98924 A46 2.08608 -0.00005 0.00028 -0.00027 0.00001 2.08609 A47 2.20688 0.00014 0.00017 0.00077 0.00094 2.20782 A48 2.11458 0.00009 0.00021 0.00054 0.00075 2.11533 A49 2.09167 0.00002 0.00016 0.00006 0.00022 2.09189 A50 2.07693 -0.00011 -0.00037 -0.00060 -0.00097 2.07596 A51 2.10771 0.00005 0.00019 0.00032 0.00052 2.10822 A52 2.09756 -0.00003 -0.00037 -0.00012 -0.00048 2.09708 A53 2.07781 -0.00002 0.00017 -0.00020 -0.00004 2.07777 A54 2.08915 0.00013 0.00037 0.00051 0.00088 2.09003 A55 2.09975 0.00004 0.00040 0.00033 0.00073 2.10048 A56 2.09425 -0.00017 -0.00077 -0.00083 -0.00161 2.09264 A57 2.09322 0.00015 0.00026 0.00060 0.00086 2.09408 A58 2.09405 0.00009 0.00048 0.00041 0.00088 2.09494 A59 2.09591 -0.00024 -0.00074 -0.00100 -0.00174 2.09416 A60 2.08889 0.00016 0.00054 0.00069 0.00123 2.09012 A61 2.09402 -0.00016 -0.00073 -0.00080 -0.00153 2.09249 A62 2.10027 0.00000 0.00019 0.00012 0.00031 2.10057 A63 2.10777 0.00001 -0.00001 0.00009 0.00009 2.10786 A64 2.08208 -0.00005 -0.00039 -0.00031 -0.00070 2.08139 A65 2.09331 0.00004 0.00039 0.00022 0.00061 2.09392 A66 2.10433 -0.00025 -0.00041 -0.00106 -0.00147 2.10285 A67 2.13446 0.00019 -0.00003 0.00079 0.00076 2.13522 A68 2.04438 0.00006 0.00044 0.00026 0.00071 2.04508 A69 2.08938 0.00002 -0.00011 -0.00009 -0.00021 2.08917 A70 2.09115 -0.00009 -0.00032 -0.00016 -0.00048 2.09068 A71 2.10266 0.00007 0.00042 0.00025 0.00068 2.10333 A72 2.06790 0.00009 0.00031 0.00003 0.00034 2.06825 A73 2.07467 -0.00005 -0.00003 -0.00021 -0.00024 2.07443 A74 2.14061 -0.00005 -0.00028 0.00018 -0.00010 2.14051 A75 2.06228 0.00004 0.00026 -0.00008 0.00018 2.06246 A76 2.10049 -0.00008 -0.00052 0.00002 -0.00050 2.10000 A77 2.12040 0.00004 0.00025 0.00007 0.00032 2.12072 A78 2.07773 0.00003 -0.00006 0.00022 0.00016 2.07789 A79 2.12160 0.00002 0.00029 -0.00006 0.00024 2.12183 A80 2.08386 -0.00005 -0.00024 -0.00016 -0.00039 2.08346 A81 2.07337 0.00016 0.00020 0.00070 0.00089 2.07425 A82 2.05760 -0.00006 0.00007 -0.00012 -0.00005 2.05755 A83 2.15199 -0.00010 -0.00026 -0.00047 -0.00073 2.15125 A84 3.14528 -0.00033 -0.00240 -0.00891 -0.01131 3.13397 A85 3.13977 0.00013 0.00300 0.00008 0.00308 3.14285 D1 -0.00095 0.00008 0.00237 -0.00184 0.00052 -0.00043 D2 3.12828 0.00007 -0.00281 0.00545 0.00265 3.13093 D3 0.00743 -0.00009 -0.00175 0.00055 -0.00120 0.00623 D4 -3.11683 -0.00004 -0.00005 -0.00106 -0.00112 -3.11795 D5 1.24059 -0.00013 -0.00827 0.00814 -0.00012 1.24047 D6 -0.85503 -0.00006 -0.01220 0.01379 0.00158 -0.85345 D7 -2.93750 0.00011 -0.00981 0.01224 0.00244 -2.93507 D8 0.00670 -0.00001 -0.00023 0.00050 0.00027 0.00697 D9 3.07460 0.00002 0.00005 0.00085 0.00090 3.07550 D10 -0.00852 0.00001 -0.00019 0.00007 -0.00012 -0.00864 D11 -3.13657 -0.00001 -0.00059 -0.00132 -0.00191 -3.13848 D12 -3.07039 -0.00003 -0.00042 -0.00039 -0.00081 -3.07120 D13 0.08475 -0.00004 -0.00082 -0.00178 -0.00260 0.08215 D14 -1.36418 0.00008 -0.00405 0.01143 0.00739 -1.35679 D15 2.77759 0.00007 -0.00350 0.01117 0.00768 2.78527 D16 0.73164 0.00001 -0.00377 0.01048 0.00670 0.73834 D17 1.68914 0.00010 -0.00371 0.01187 0.00816 1.69729 D18 -0.45228 0.00008 -0.00316 0.01161 0.00845 -0.44383 D19 -2.49823 0.00002 -0.00343 0.01091 0.00747 -2.49076 D20 -0.00297 0.00000 0.00058 -0.00093 -0.00035 -0.00332 D21 3.13072 -0.00001 0.00021 -0.00036 -0.00015 3.13056 D22 -0.00189 -0.00000 -0.00069 0.00098 0.00029 -0.00160 D23 -3.13543 0.00002 -0.00031 0.00039 0.00009 -3.13534 D24 0.00613 -0.00000 0.00049 -0.00059 -0.00009 0.00604 D25 3.13341 0.00001 0.00092 0.00090 0.00182 3.13523 D26 -0.00583 -0.00006 -0.00229 0.00259 0.00030 -0.00552 D27 -3.13507 -0.00005 0.00290 -0.00475 -0.00185 -3.13692 D28 0.01186 -0.00001 0.00090 -0.00218 -0.00128 0.01059 D29 -3.14065 0.00002 0.00071 -0.00044 0.00027 -3.14038 D30 1.24340 0.00001 -0.00327 -0.00126 -0.00453 1.23887 D31 -2.92717 0.00000 0.00108 -0.00811 -0.00704 -2.93421 D32 -0.81614 -0.00010 -0.00129 -0.00475 -0.00604 -0.82218 D33 -2.92962 0.00005 -0.00358 -0.00119 -0.00476 -2.93438 D34 -0.81700 0.00004 0.00077 -0.00804 -0.00727 -0.82427 D35 1.29403 -0.00006 -0.00159 -0.00468 -0.00628 1.28775 D36 -0.84524 0.00003 -0.00307 -0.00164 -0.00471 -0.84995 D37 1.26737 0.00001 0.00127 -0.00849 -0.00722 1.26015 D38 -2.90479 -0.00008 -0.00109 -0.00513 -0.00622 -2.91101 D39 -0.98451 -0.00001 -0.00408 -0.00321 -0.00729 -0.99180 D40 1.14176 -0.00010 -0.00158 -0.00900 -0.01058 1.13118 D41 -3.07881 -0.00006 -0.00177 -0.00764 -0.00941 -3.08822 D42 -3.08743 0.00016 -0.00790 0.00285 -0.00505 -3.09248 D43 -0.96116 0.00008 -0.00540 -0.00295 -0.00835 -0.96950 D44 1.10145 0.00012 -0.00559 -0.00159 -0.00717 1.09428 D45 1.06878 -0.00002 -0.00622 -0.00142 -0.00764 1.06114 D46 -3.08813 -0.00010 -0.00372 -0.00722 -0.01093 -3.09907 D47 -1.02552 -0.00006 -0.00391 -0.00585 -0.00976 -1.03529 D48 0.09377 -0.00013 -0.00465 -0.01531 -0.01996 0.07380 D49 -3.05608 -0.00020 -0.00438 -0.01633 -0.02071 -3.07679 D50 2.18153 -0.00018 -0.00477 -0.01474 -0.01951 2.16202 D51 -0.96832 -0.00024 -0.00449 -0.01576 -0.02025 -0.98857 D52 -1.99833 -0.00016 -0.00505 -0.01330 -0.01835 -2.01668 D53 1.13501 -0.00022 -0.00478 -0.01431 -0.01910 1.11591 D54 1.02154 -0.00004 0.00208 -0.00679 -0.00471 1.01683 D55 3.11559 -0.00004 0.00253 -0.00698 -0.00445 3.11114 D56 -1.07354 0.00002 0.00304 -0.00609 -0.00306 -1.07659 D57 -1.10564 0.00001 -0.00295 0.00207 -0.00088 -1.10652 D58 0.98841 0.00001 -0.00250 0.00188 -0.00062 0.98779 D59 3.08247 0.00007 -0.00199 0.00277 0.00078 3.08325 D60 3.09696 -0.00006 -0.00096 -0.00270 -0.00367 3.09329 D61 -1.09218 -0.00006 -0.00051 -0.00289 -0.00341 -1.09559 D62 1.00188 0.00000 -0.00001 -0.00200 -0.00201 0.99987 D63 2.31666 -0.00006 -0.00497 -0.00184 -0.00682 2.30985 D64 -0.83842 -0.00007 -0.01064 0.00616 -0.00448 -0.84290 D65 -1.82473 -0.00005 -0.00255 -0.00653 -0.00908 -1.83381 D66 1.30337 -0.00006 -0.00822 0.00148 -0.00674 1.29663 D67 0.26474 -0.00000 -0.00431 -0.00224 -0.00655 0.25819 D68 -2.89035 -0.00001 -0.00998 0.00576 -0.00422 -2.89456 D69 -0.01237 0.00008 0.00089 0.00076 0.00165 -0.01072 D70 3.14104 0.00005 0.00109 -0.00112 -0.00003 3.14101 D71 3.11012 0.00002 -0.00096 0.00252 0.00156 3.11168 D72 -0.01966 -0.00001 -0.00076 0.00065 -0.00011 -0.01977 D73 2.90412 0.00007 -0.00194 0.01035 0.00841 2.91254 D74 -0.23699 0.00008 -0.00218 0.01098 0.00880 -0.22819 D75 -0.24987 0.00010 -0.00216 0.01232 0.01016 -0.23971 D76 2.89220 0.00010 -0.00240 0.01294 0.01055 2.90275 D77 3.13435 0.00001 -0.00052 0.00141 0.00089 3.13523 D78 -0.02313 0.00001 -0.00103 0.00157 0.00055 -0.02258 D79 -0.00772 0.00001 -0.00029 0.00079 0.00050 -0.00722 D80 3.11799 0.00000 -0.00079 0.00095 0.00016 3.11816 D81 -3.13759 -0.00001 0.00059 -0.00126 -0.00067 -3.13826 D82 -0.00353 -0.00000 0.00043 -0.00072 -0.00029 -0.00382 D83 0.00447 -0.00001 0.00036 -0.00065 -0.00029 0.00418 D84 3.13853 -0.00000 0.00019 -0.00011 0.00009 3.13862 D85 0.00583 -0.00000 -0.00002 -0.00036 -0.00038 0.00545 D86 3.13895 -0.00001 -0.00015 -0.00032 -0.00047 3.13848 D87 -3.12006 0.00000 0.00049 -0.00052 -0.00004 -3.12010 D88 0.01306 -0.00000 0.00035 -0.00049 -0.00013 0.01293 D89 3.13794 -0.00000 0.00023 -0.00030 -0.00008 3.13786 D90 -0.00064 -0.00000 0.00026 -0.00021 0.00005 -0.00060 D91 0.00480 -0.00000 0.00035 -0.00034 0.00001 0.00480 D92 -3.13379 -0.00000 0.00038 -0.00025 0.00013 -3.13366 D93 -3.14114 0.00000 -0.00016 0.00044 0.00028 -3.14086 D94 0.00379 -0.00000 -0.00027 -0.00000 -0.00028 0.00351 D95 -0.00255 0.00000 -0.00019 0.00035 0.00016 -0.00240 D96 -3.14081 -0.00000 -0.00031 -0.00010 -0.00040 -3.14122 D97 0.00060 0.00000 -0.00012 0.00009 -0.00003 0.00057 D98 -3.13342 -0.00000 0.00005 -0.00045 -0.00041 -3.13383 D99 3.13885 0.00001 -0.00000 0.00053 0.00053 3.13937 D100 0.00483 0.00000 0.00016 -0.00001 0.00015 0.00498 D101 3.13216 0.00001 0.00034 0.00028 0.00062 3.13278 D102 -0.00877 -0.00007 -0.00110 -0.00146 -0.00256 -0.01132 D103 -0.00159 0.00007 0.00008 0.00125 0.00133 -0.00026 D104 3.14067 -0.00001 -0.00135 -0.00049 -0.00185 3.13882 D105 0.03292 -0.00018 -0.00059 -0.00500 -0.00559 0.02734 D106 -3.13236 0.00001 -0.00013 0.00035 0.00022 -3.13214 D107 -3.11666 -0.00024 -0.00032 -0.00599 -0.00632 -3.12298 D108 0.00125 -0.00005 0.00013 -0.00064 -0.00051 0.00074 D109 3.14130 -0.00003 0.00012 -0.00047 -0.00035 3.14095 D110 -0.00151 -0.00003 -0.00025 -0.00081 -0.00106 -0.00257 D111 -0.00096 0.00005 0.00157 0.00128 0.00285 0.00189 D112 3.13942 0.00004 0.00120 0.00094 0.00214 3.14156 D113 -3.13790 -0.00003 -0.00017 -0.00064 -0.00081 -3.13871 D114 -0.00066 0.00000 -0.00055 -0.00018 -0.00074 -0.00140 D115 0.00491 -0.00003 0.00020 -0.00030 -0.00009 0.00481 D116 -3.14104 0.00001 -0.00018 0.00017 -0.00002 -3.14105 D117 -0.00511 0.00004 0.00000 0.00091 0.00092 -0.00419 D118 3.13352 0.00007 -0.00020 0.00153 0.00133 3.13485 D119 3.14089 0.00001 0.00040 0.00044 0.00084 -3.14145 D120 -0.00366 0.00004 0.00020 0.00106 0.00125 -0.00241 D121 3.12027 0.00019 0.00028 0.00486 0.00514 3.12541 D122 0.00216 -0.00000 -0.00017 -0.00045 -0.00062 0.00154 D123 -0.01842 0.00016 0.00047 0.00426 0.00473 -0.01369 D124 -3.13653 -0.00003 0.00002 -0.00105 -0.00103 -3.13756 Item Value Threshold Converged? Maximum Force 0.000516 0.000002 NO RMS Force 0.000124 0.000001 NO Maximum Displacement 0.098448 0.000006 NO RMS Displacement 0.021598 0.000004 NO Predicted change in Energy=-2.900359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.911193 8.088590 6.706595 2 9 0 -1.723910 11.007001 3.004179 3 9 0 2.349728 9.171017 -0.047024 4 8 0 1.166516 8.329392 4.508336 5 7 0 1.072661 11.294798 4.993281 6 7 0 2.349251 11.074594 5.367517 7 7 0 2.175685 13.019967 4.228514 8 7 0 -0.481474 7.335419 6.509107 9 7 0 3.586761 4.012240 12.014057 10 6 0 2.966042 12.136886 4.887316 11 6 0 0.990088 12.449828 4.313582 12 6 0 0.030361 10.329042 5.241300 13 6 0 0.053030 9.144966 4.244715 14 6 0 -1.267417 8.329931 4.397971 15 6 0 -1.272405 7.103554 3.484596 16 6 0 -1.433906 7.898855 5.824149 17 6 0 -2.172885 7.358775 8.068238 18 6 0 -0.876068 7.026027 7.790609 19 6 0 2.834195 4.522809 11.295067 20 6 0 0.074612 6.385537 8.704461 21 6 0 -0.184083 6.300563 10.076176 22 6 0 0.714220 5.688536 10.928644 23 6 0 1.900391 5.152245 10.418050 24 6 0 2.172752 5.236096 9.050056 25 6 0 1.264672 5.847769 8.205890 26 6 0 0.189300 9.631025 2.814660 27 6 0 1.230781 9.178065 2.011645 28 6 0 1.333521 9.623704 0.707239 29 6 0 0.433415 10.512050 0.149909 30 6 0 -0.608533 10.973102 0.942652 31 6 0 -0.708200 10.526693 2.245031 32 1 0 4.024728 12.282187 5.024014 33 1 0 0.060281 12.825790 3.920446 34 1 0 0.978827 7.873573 5.346692 35 1 0 -2.094699 8.987439 4.131317 36 1 0 -2.728340 7.202669 8.976597 37 1 0 -1.087816 6.728916 10.485739 38 1 0 0.508516 5.629461 11.987343 39 1 0 3.089370 4.820985 8.657238 40 1 0 1.468234 5.908142 7.147192 41 1 0 1.952733 8.484330 2.411572 42 1 0 0.549205 10.835090 -0.873668 43 1 0 -1.339279 11.672815 0.565185 44 1 0 -0.920530 10.852506 5.197055 45 1 0 0.168841 9.937964 6.246425 46 1 0 -0.419706 6.467278 3.713924 47 1 0 -2.186211 6.529137 3.625632 48 1 0 -1.211420 7.405658 2.440730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.861548 0.000000 3 F 8.629039 5.410656 0.000000 4 O 4.638754 4.217420 4.781174 0.000000 5 N 5.393173 3.443858 5.616584 3.006262 0.000000 6 N 6.195291 4.709626 5.739413 3.110175 1.348416 7 N 7.505711 4.556080 5.755426 4.806060 2.185804 8 N 2.551432 5.225770 7.373464 2.776137 4.515500 9 N 9.327872 12.582042 13.176224 8.990619 10.423418 10 C 7.364806 5.178657 5.789985 4.228348 2.074905 11 C 6.321938 3.340968 5.622642 4.128807 1.342722 12 C 3.977369 2.922636 5.889554 2.413852 1.442424 13 C 3.995422 2.857205 4.867702 1.405171 2.494349 14 C 2.844291 3.052498 5.792162 2.436433 3.823714 15 C 3.746625 3.958732 5.465034 2.915314 5.034083 16 C 1.731210 4.206768 7.099645 2.946000 4.301819 17 C 1.712250 6.257461 9.465502 4.976605 5.956610 18 C 2.538871 6.283064 8.742724 4.079733 5.463057 19 C 8.171803 11.469956 12.267175 7.958075 9.416759 20 C 3.975788 7.555516 9.461688 4.751662 6.234565 21 C 4.689163 8.633352 10.823072 6.077920 7.235856 22 C 6.060494 9.850263 11.630471 6.956942 8.172343 23 C 6.748953 10.118261 11.219189 6.749634 8.236760 24 C 6.282916 9.221710 9.913213 5.586431 7.373974 25 C 4.970615 7.912464 8.962807 4.454210 6.326756 26 C 5.209542 2.364233 3.615009 2.348986 2.880078 27 C 6.354956 3.613908 2.343120 2.637772 3.660015 28 C 7.507759 4.066611 1.344067 4.018889 4.607684 29 C 7.749174 3.611909 2.347213 4.929232 4.947684 30 C 6.844391 2.344165 3.602537 4.780596 4.397442 31 C 5.541036 1.355975 4.054910 3.669502 3.363678 32 H 8.277943 6.225164 6.180649 4.905088 3.112970 33 H 6.247667 2.707558 5.860013 4.667651 2.125988 34 H 4.126479 4.755052 5.714446 0.972542 3.440710 35 H 2.847218 2.342339 6.102882 3.348236 4.012363 36 H 2.443604 7.152034 10.539777 6.033636 6.860025 37 H 4.410822 8.641780 11.345468 6.585808 7.462039 38 H 6.754853 10.705087 12.679064 7.978605 9.018382 39 H 7.105562 9.663929 9.758792 5.763652 7.707266 40 H 4.912012 7.304293 7.948593 3.594029 5.814798 41 H 6.500894 4.498083 2.583377 2.244675 3.916436 42 H 8.773711 4.498255 2.587347 5.968715 5.908166 43 H 7.282479 2.557332 4.499174 5.745079 5.056520 44 H 3.725678 2.340511 6.404870 3.346072 2.051819 45 H 3.621954 3.903524 6.704623 2.569788 2.056273 46 H 4.218085 4.776376 5.396731 2.571898 5.212376 47 H 3.528431 4.544358 6.406456 3.906515 5.933147 48 H 4.642545 3.681004 4.689050 3.283726 5.182465 6 7 8 9 10 6 N 0.000000 7 N 2.260958 0.000000 8 N 4.826765 6.676502 0.000000 9 N 9.776746 11.989368 7.609108 0.000000 10 C 1.318896 1.355920 6.129408 10.825229 0.000000 11 C 2.202129 1.318308 5.756995 11.714645 2.081225 12 C 2.439063 3.587370 3.291062 9.920696 3.465807 13 C 3.202621 4.418321 2.947477 9.959658 4.224945 14 C 4.642573 5.820661 2.462449 10.010507 5.714414 15 C 5.694818 6.888155 3.134804 10.291715 6.728037 16 C 4.960455 6.465368 1.301443 8.867234 6.180461 17 C 6.446000 8.105716 2.300501 7.742241 7.704360 18 C 5.715326 7.611112 1.376109 6.843775 7.022235 19 C 8.848554 11.071202 6.466054 1.159302 9.952428 20 C 6.188412 8.274314 2.455827 5.377839 7.483914 21 C 7.168028 9.214882 3.726037 4.817786 8.420821 22 C 7.912590 10.038800 4.865616 3.498511 9.118638 23 C 7.796383 10.014350 5.071427 2.586637 8.972727 24 C 6.905093 9.156196 4.231843 3.504646 8.098062 25 C 6.045855 8.251659 2.853279 4.823214 7.311673 26 C 3.642301 4.174881 4.400986 11.302317 4.276159 27 C 4.013686 4.535148 5.153088 11.501505 4.476074 28 C 4.985477 4.964194 6.495546 12.822236 5.143370 29 C 5.586620 5.095113 7.167106 13.890613 5.612247 30 C 5.323366 4.768481 6.650887 13.734267 5.449069 31 C 4.404331 4.297373 5.330852 12.502746 4.803587 32 H 2.093680 2.143852 6.854332 10.837183 1.077319 33 H 3.224917 2.146519 6.094164 12.474825 3.138929 34 H 3.482102 5.400756 1.942498 8.134185 4.726085 35 H 5.062914 5.874258 3.314445 10.916463 6.008464 36 H 7.334794 8.968540 3.339841 7.699707 8.572905 37 H 7.542847 9.454132 4.068058 5.618518 8.776231 38 H 8.766977 10.844283 5.822495 3.477313 9.939637 39 H 7.104764 9.363319 4.867009 3.488509 8.231034 40 H 5.534950 7.719924 2.499127 5.636397 6.793211 41 H 3.950228 4.891113 4.902566 10.718085 4.527390 42 H 6.499994 5.783718 8.235008 14.895350 6.381592 43 H 6.084860 5.252597 7.408039 14.629660 6.118168 44 H 3.281745 3.901603 3.779437 10.657223 4.104999 45 H 2.611244 4.195012 2.695394 8.947735 3.808775 46 H 5.623954 7.066724 2.927547 9.537882 6.707055 47 H 6.653252 7.843499 3.445381 10.489406 7.719093 48 H 5.891142 6.796257 4.133938 11.233272 6.769157 11 12 13 14 15 11 C 0.000000 12 C 2.505886 0.000000 13 C 3.435831 1.547815 0.000000 14 C 4.698616 2.528216 1.559278 0.000000 15 C 5.864191 3.897048 2.549886 1.529144 0.000000 16 C 5.372980 2.896481 2.501675 1.499176 2.476307 17 C 7.072528 4.654929 4.771216 3.903060 4.678224 18 C 6.707449 4.269719 4.233968 3.655587 4.324909 19 C 10.722849 8.844316 8.877312 8.881854 9.193904 20 C 7.542780 5.248493 5.244449 4.911982 5.438473 21 C 8.508797 6.296878 6.492518 6.126497 6.728905 22 C 9.463098 7.372099 7.553740 7.318029 7.833441 23 C 9.557609 7.556123 7.580543 7.508266 7.870643 24 C 8.710385 6.710780 6.547044 6.561134 6.806677 25 C 7.668939 5.513087 5.294382 5.203157 5.504940 26 C 3.291455 2.530033 1.516536 2.514307 2.995582 27 C 4.007653 3.632688 2.524836 3.557369 3.569190 28 C 4.594631 4.770056 3.792438 4.696831 4.566806 29 C 4.626126 5.110597 4.333711 5.069566 5.064367 30 C 4.012416 4.393333 3.831888 4.399967 4.677137 31 C 3.295684 3.092275 2.547034 3.126282 3.684119 32 H 3.121195 4.451623 5.120923 6.634685 7.566219 33 H 1.077240 2.824765 3.695087 4.712065 5.891520 34 H 4.691434 2.634393 1.920389 2.480715 3.021320 35 H 4.640826 2.747333 2.156481 1.089870 2.154864 36 H 7.943745 5.597954 5.822305 4.936480 5.682574 37 H 8.668450 6.458744 6.788902 6.297334 7.013588 38 H 10.277934 8.235521 8.515546 8.248942 8.811432 39 H 9.026272 7.166929 6.883787 7.031049 7.140828 40 H 7.145042 5.024367 4.572111 4.572424 4.728077 41 H 4.502166 3.886623 2.721346 3.786685 3.668711 42 H 5.450626 6.157768 5.412999 6.112782 6.019725 43 H 4.481092 5.054473 4.676269 5.086284 5.422692 44 H 2.642428 1.086355 2.184139 2.668754 4.136541 45 H 3.274109 1.087380 2.156177 2.839962 4.211742 46 H 6.175598 4.177160 2.770421 2.157779 1.088362 47 H 6.754016 4.686455 3.498575 2.164151 1.088525 48 H 5.813593 4.234547 2.806846 2.165227 1.088413 16 17 18 19 20 16 C 0.000000 17 C 2.423574 0.000000 18 C 2.222606 1.367309 0.000000 19 C 7.716562 6.597422 5.684486 0.000000 20 C 3.586357 2.530457 1.465996 4.218566 0.000000 21 C 4.711298 3.017774 2.495788 3.708923 1.398480 22 C 5.962871 4.393973 3.763663 2.446933 2.417002 23 C 6.305976 5.194417 4.257139 1.427354 2.791212 24 C 5.523110 4.935007 3.753047 2.446704 2.417197 25 C 4.142700 3.757510 2.478612 3.709709 1.397859 26 C 3.833045 6.192182 5.716738 10.247275 6.725779 27 C 4.824118 7.181718 6.516632 10.508295 7.343618 28 C 6.067662 8.462215 7.861573 11.847922 8.719296 29 C 6.520175 8.912681 8.499847 12.878250 9.504589 30 C 5.827628 8.141531 7.908571 12.674035 9.042020 31 C 4.499141 6.789017 6.560204 11.423588 7.712730 32 H 7.046311 8.480430 7.700589 10.047459 7.994973 33 H 5.489204 7.216610 7.035066 11.446359 8.022709 34 H 2.459652 4.195846 3.183033 7.074827 3.782390 35 H 2.118334 4.261221 4.326964 9.774775 5.691173 36 H 3.478241 1.076111 2.206509 6.595358 2.932286 37 H 4.818605 2.723675 2.719713 4.572099 2.154553 38 H 6.848950 5.053694 4.634657 2.666966 3.396651 39 H 6.161145 5.871850 4.619302 2.666864 3.396884 40 H 3.759761 4.026215 2.675706 4.581470 2.143636 41 H 4.843324 7.091225 6.250024 9.766633 6.894398 42 H 7.577265 9.972573 9.571314 13.897632 10.571864 43 H 6.473672 8.694921 8.603137 13.552522 9.808273 44 H 3.062817 4.692359 4.622817 9.557655 5.765936 45 H 2.627752 3.931272 3.457704 7.868724 4.320944 46 H 2.744278 4.777913 4.140027 8.475999 5.015624 47 H 2.697326 4.519428 4.394361 9.383500 5.561155 48 H 3.426407 5.709243 5.373805 10.152690 6.475249 21 22 23 24 25 21 C 0.000000 22 C 1.381386 0.000000 23 C 2.404276 1.398326 0.000000 24 C 2.782209 2.420973 1.397362 0.000000 25 C 2.408710 2.782399 2.404485 1.382523 0.000000 26 C 7.997563 9.036343 8.988818 7.882236 6.673440 27 C 8.678624 9.589396 9.344691 8.121924 7.032829 28 C 10.056012 10.970242 10.705846 9.463509 8.395962 29 C 10.800404 11.812124 11.675370 10.491597 9.345873 30 C 10.268108 11.375252 11.400011 10.314009 9.084743 31 C 8.914130 10.041722 10.123620 9.088381 7.830478 32 H 8.889222 9.449886 9.189369 8.323835 7.690512 33 H 8.973924 10.024114 10.221945 9.401004 8.276977 34 H 5.118080 6.000217 5.828686 4.700707 3.515765 35 H 6.797875 8.060797 8.378095 7.515165 6.143699 36 H 2.914809 4.237252 5.263761 5.281430 4.286477 37 H 1.080722 2.127414 3.379327 3.862771 3.392393 38 H 2.140708 1.080114 2.151216 3.398834 3.862489 39 H 3.862387 3.399010 2.150317 1.080190 2.141850 40 H 3.385719 3.862143 3.384768 2.137495 1.079779 41 H 8.251120 9.049359 8.672325 7.393842 6.403046 42 H 11.874289 12.876677 12.713116 11.509341 10.383815 43 H 10.984286 12.142065 12.251215 11.214221 9.954501 44 H 6.713297 7.886070 8.228570 7.480512 6.235028 45 H 5.293604 6.346515 6.580565 5.829543 4.665838 46 H 6.368796 7.344686 7.215086 6.058956 4.837218 47 H 6.757979 7.902728 8.045688 7.077916 5.775086 48 H 7.783103 8.871374 8.854314 7.735813 6.464914 26 27 28 29 30 26 C 0.000000 27 C 1.390931 0.000000 28 C 2.398024 1.382253 0.000000 29 C 2.817215 2.425154 1.382016 0.000000 30 C 2.437647 2.783519 2.376524 1.388044 0.000000 31 C 1.390038 2.373376 2.710870 2.386008 1.380364 32 H 5.159497 5.149377 5.739745 6.307759 6.311761 33 H 3.383183 4.280127 4.711602 4.439546 3.570297 34 H 3.181694 3.589946 4.971246 5.853682 5.614477 35 H 2.713750 3.948185 4.886904 4.956552 4.039694 36 H 7.237334 8.251508 9.525880 9.942793 9.124364 37 H 8.300524 9.120553 10.481494 11.111059 10.455301 38 H 10.012618 10.612672 11.994805 12.805084 12.320207 39 H 8.104481 8.161030 9.452598 10.574355 10.537451 40 H 5.853748 6.092834 7.436164 8.439716 8.274243 41 H 2.141749 1.078158 2.141576 3.396336 3.861579 42 H 3.896546 3.396367 2.140531 1.079570 2.158338 43 H 3.400824 3.862802 3.370890 2.159230 1.079848 44 H 2.898196 4.192699 5.171958 5.236675 4.267532 45 H 3.445524 4.431537 5.669022 6.129199 5.459471 46 H 3.344976 3.601420 4.698615 5.458041 5.293208 47 H 3.990293 4.614933 5.521039 5.899719 5.425520 48 H 2.655956 3.047931 3.794923 4.195595 3.915912 31 32 33 34 35 31 C 0.000000 32 H 5.762388 0.000000 33 H 2.946765 4.150929 0.000000 34 H 4.416493 5.368194 5.234726 0.000000 35 H 2.801742 7.007115 4.406965 3.487749 0.000000 36 H 7.774579 9.328898 8.059811 5.231579 5.202273 37 H 9.081656 9.317046 9.032888 5.656064 6.818608 38 H 10.971597 10.252339 10.819561 7.025346 8.931399 39 H 9.385790 8.351332 9.782100 4.973168 8.044742 40 H 7.078069 7.188324 7.761963 2.710026 5.592143 41 H 3.358504 5.053882 4.970548 3.152213 4.426324 42 H 3.376753 6.996857 5.213968 6.902755 5.954319 43 H 2.129258 7.001791 3.813909 6.532279 4.527605 44 H 2.977530 5.150681 2.546679 3.536098 2.448049 45 H 4.138473 4.675204 3.709650 2.393180 3.240492 46 H 4.326630 7.435220 6.379946 2.568948 3.054673 47 H 4.480070 8.580724 6.691896 3.845390 2.511442 48 H 3.167395 7.607308 5.760608 3.668888 2.477962 36 37 38 39 40 36 H 0.000000 37 H 2.278875 0.000000 38 H 4.692208 2.451916 0.000000 39 H 6.294454 4.942924 4.289993 0.000000 40 H 4.757494 4.284035 4.942245 2.467840 0.000000 41 H 8.164230 8.804464 10.096110 7.329419 5.412724 42 H 10.998386 12.189201 13.874647 11.552492 9.457993 43 H 9.626191 11.087054 13.053819 11.490946 9.188929 44 H 5.556475 6.708364 8.685067 8.026918 5.827174 45 H 4.830045 5.463420 7.185870 6.365924 4.328888 46 H 5.793644 6.809721 8.367377 6.281739 3.957812 47 H 5.420367 6.950356 8.831149 7.487763 5.112924 48 H 6.712660 8.074368 9.861586 7.988886 5.619064 41 42 43 44 45 41 H 0.000000 42 H 4.276536 0.000000 43 H 4.940944 2.517628 0.000000 44 H 4.650034 6.246127 4.722551 0.000000 45 H 4.472295 7.186462 6.128672 1.767567 0.000000 46 H 3.375366 6.408008 6.152869 4.656256 4.336543 47 H 4.735777 6.802016 6.044920 4.771041 4.902543 48 H 3.343090 5.083900 4.662901 4.422974 4.775040 46 47 48 46 H 0.000000 47 H 1.769791 0.000000 48 H 1.768726 1.767059 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2376369 0.0706157 0.0658612 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4832166062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4433856162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.005183 0.001356 -0.002715 Rot= 1.000000 -0.000105 0.000108 -0.000069 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2599 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1307 831. Error on total polarization charges = 0.01026 SCF Done: E(RPW6B95D3) = -1797.55912709 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 0.000181514 -0.000167441 0.000109997 2 9 0.000595068 0.000384459 0.000212073 3 9 -0.000030337 0.000024974 0.000012922 4 8 0.000241072 0.000412741 -0.000675363 5 7 -0.000759917 -0.000585536 -0.000252455 6 7 -0.000136189 0.000860844 -0.000400584 7 7 0.000058606 -0.000482789 0.000278973 8 7 -0.000214726 -0.000342215 0.000339003 9 7 0.000289231 -0.000087511 -0.000137058 10 6 0.001341190 0.000153944 0.000131163 11 6 -0.000412106 -0.000165954 -0.000009286 12 6 -0.000092385 0.000154731 -0.000155306 13 6 0.000564485 -0.000391949 0.000133453 14 6 -0.000304589 0.000011444 0.000086948 15 6 -0.000064491 -0.000030592 -0.000069955 16 6 -0.000242049 0.000204176 -0.000038868 17 6 0.000065180 0.000032668 0.000171923 18 6 -0.000219285 0.000101238 0.000133083 19 6 -0.000644731 0.000186131 0.000275947 20 6 -0.000116366 0.000092097 -0.000060372 21 6 -0.000062449 -0.000045753 0.000265917 22 6 -0.000286779 0.000138132 0.000176005 23 6 0.000402142 -0.000123054 -0.000302542 24 6 -0.000002146 0.000053582 -0.000244521 25 6 0.000306052 -0.000094345 -0.000077945 26 6 -0.000015095 0.000295922 0.000078728 27 6 0.000172899 0.000132839 0.000048235 28 6 0.000139537 -0.000117237 -0.000217912 29 6 -0.000107116 0.000128620 0.000078034 30 6 0.000019174 0.000028902 -0.000063902 31 6 -0.000168870 0.000000840 0.000119409 32 1 0.000126392 0.000032455 0.000019663 33 1 -0.000251092 -0.000173237 -0.000080279 34 1 -0.000096201 -0.000195309 0.000192828 35 1 0.000039023 -0.000405522 0.000101497 36 1 -0.000055705 0.000015581 0.000030879 37 1 0.000037046 -0.000085214 0.000070099 38 1 -0.000087723 0.000033448 0.000019162 39 1 0.000033061 -0.000007138 -0.000100282 40 1 0.000067740 -0.000066865 0.000006750 41 1 -0.000078200 0.000017686 -0.000010933 42 1 0.000006641 0.000004739 -0.000034423 43 1 0.000007057 -0.000007728 -0.000003274 44 1 -0.000188487 -0.000084162 -0.000163625 45 1 -0.000135154 0.000068151 0.000025934 46 1 0.000048034 0.000034225 0.000037059 47 1 0.000073325 0.000086407 0.000007747 48 1 -0.000042281 -0.000031426 -0.000064540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341190 RMS 0.000248303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004749 RMS 0.000270035 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= 2.98D-05 DEPred=-2.90D-05 R=-1.03D+00 Trust test=-1.03D+00 RLast= 6.94D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00369 0.00424 0.00785 0.00963 Eigenvalues --- 0.01146 0.01241 0.01386 0.01553 0.01722 Eigenvalues --- 0.01738 0.01761 0.01846 0.01872 0.02016 Eigenvalues --- 0.02112 0.02124 0.02137 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 0.03454 0.04475 0.04936 Eigenvalues --- 0.05067 0.05425 0.05514 0.05633 0.05689 Eigenvalues --- 0.05948 0.07083 0.08119 0.09632 0.12784 Eigenvalues --- 0.15631 0.15800 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16034 0.16069 0.17121 Eigenvalues --- 0.18881 0.19227 0.21205 0.21971 0.22308 Eigenvalues --- 0.22408 0.22794 0.23064 0.23504 0.23536 Eigenvalues --- 0.23758 0.24182 0.24574 0.24945 0.24971 Eigenvalues --- 0.24997 0.24999 0.25000 0.25111 0.25920 Eigenvalues --- 0.26466 0.27842 0.29512 0.30015 0.30774 Eigenvalues --- 0.31045 0.33425 0.33954 0.34829 0.34943 Eigenvalues --- 0.34990 0.35054 0.35143 0.35288 0.35828 Eigenvalues --- 0.35949 0.35967 0.35994 0.36004 0.36038 Eigenvalues --- 0.36211 0.36241 0.36352 0.36473 0.36705 Eigenvalues --- 0.38805 0.39846 0.41204 0.42172 0.42913 Eigenvalues --- 0.43519 0.43989 0.44848 0.45940 0.46082 Eigenvalues --- 0.47250 0.47305 0.47457 0.47833 0.47931 Eigenvalues --- 0.48385 0.48872 0.48945 0.49999 0.52809 Eigenvalues --- 0.52866 0.53658 0.54517 0.56597 0.59722 Eigenvalues --- 0.63767 0.64773 1.28390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.01766905D-04. 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: 0.38874 0.01758 0.32925 0.00000 0.26443 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02571907 RMS(Int)= 0.00016439 Iteration 2 RMS(Cart)= 0.00028433 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27151 0.00009 0.00150 -0.00299 -0.00149 3.27003 R2 3.23568 -0.00008 -0.00061 0.00076 0.00015 3.23583 R3 2.56242 -0.00019 -0.00063 0.00068 0.00005 2.56247 R4 2.53992 -0.00004 0.00019 0.00022 0.00041 2.54033 R5 2.65539 -0.00010 0.00003 0.00041 0.00044 2.65583 R6 1.83784 0.00028 -0.00030 0.00110 0.00081 1.83865 R7 2.54814 0.00050 0.00099 -0.00110 -0.00011 2.54802 R8 2.53738 -0.00038 -0.00070 0.00038 -0.00032 2.53705 R9 2.72579 -0.00022 0.00045 -0.00043 0.00002 2.72580 R10 2.49235 0.00010 -0.00015 0.00047 0.00032 2.49267 R11 2.56232 0.00004 0.00061 -0.00114 -0.00053 2.56178 R12 2.49124 0.00059 0.00112 -0.00081 0.00030 2.49154 R13 2.45937 0.00020 -0.00022 0.00065 0.00043 2.45980 R14 2.60047 0.00018 0.00041 -0.00054 -0.00013 2.60034 R15 2.19076 0.00014 0.00037 -0.00053 -0.00016 2.19061 R16 2.03584 0.00013 0.00032 -0.00030 0.00002 2.03586 R17 2.03569 0.00019 0.00003 0.00010 0.00013 2.03582 R18 2.92495 -0.00055 -0.00011 -0.00060 -0.00070 2.92425 R19 2.05291 0.00013 -0.00039 0.00063 0.00025 2.05316 R20 2.05485 -0.00002 -0.00046 0.00068 0.00021 2.05506 R21 2.94661 0.00097 0.00178 -0.00189 -0.00011 2.94650 R22 2.86584 0.00013 0.00118 -0.00182 -0.00064 2.86520 R23 2.88966 0.00002 -0.00011 0.00019 0.00008 2.88974 R24 2.83303 0.00072 0.00075 -0.00039 0.00036 2.83339 R25 2.05956 -0.00030 -0.00060 0.00069 0.00009 2.05965 R26 2.05671 0.00003 0.00002 0.00002 0.00004 2.05675 R27 2.05701 -0.00011 -0.00049 0.00067 0.00018 2.05720 R28 2.05680 0.00005 0.00027 -0.00040 -0.00012 2.05668 R29 2.58384 -0.00018 -0.00022 0.00030 0.00008 2.58392 R30 2.03356 0.00005 0.00026 -0.00036 -0.00010 2.03345 R31 2.77033 -0.00009 -0.00039 0.00054 0.00016 2.77049 R32 2.69731 -0.00019 -0.00089 0.00125 0.00037 2.69768 R33 2.64274 0.00024 0.00071 -0.00091 -0.00020 2.64254 R34 2.64157 0.00033 0.00109 -0.00148 -0.00039 2.64118 R35 2.61044 -0.00024 -0.00038 0.00044 0.00007 2.61051 R36 2.04227 -0.00004 -0.00016 0.00017 0.00001 2.04228 R37 2.64245 0.00032 0.00110 -0.00154 -0.00044 2.64202 R38 2.04112 0.00003 0.00005 -0.00007 -0.00002 2.04110 R39 2.64063 0.00020 0.00075 -0.00105 -0.00030 2.64033 R40 2.61259 -0.00023 -0.00057 0.00078 0.00021 2.61280 R41 2.04126 0.00007 0.00017 -0.00023 -0.00006 2.04120 R42 2.04049 0.00000 -0.00003 0.00003 0.00000 2.04049 R43 2.62848 0.00012 0.00073 -0.00109 -0.00036 2.62812 R44 2.62679 -0.00014 -0.00022 0.00040 0.00017 2.62696 R45 2.61208 0.00020 0.00030 -0.00039 -0.00009 2.61199 R46 2.03742 -0.00007 -0.00005 -0.00000 -0.00006 2.03737 R47 2.61163 0.00014 0.00055 -0.00093 -0.00039 2.61125 R48 2.62302 -0.00003 -0.00043 0.00080 0.00037 2.62339 R49 2.04009 0.00003 0.00017 -0.00026 -0.00009 2.04000 R50 2.60851 0.00004 0.00033 -0.00050 -0.00017 2.60834 R51 2.04062 -0.00001 -0.00009 0.00013 0.00004 2.04066 A1 1.56149 0.00038 0.00038 0.00000 0.00038 1.56187 A2 1.85545 -0.00001 -0.00160 0.00161 0.00001 1.85546 A3 1.91685 -0.00036 -0.00166 0.00191 0.00025 1.91710 A4 2.12592 0.00088 0.00056 0.00126 0.00182 2.12775 A5 2.23769 -0.00052 0.00109 -0.00317 -0.00209 2.23560 A6 1.78254 0.00079 0.00347 -0.00384 -0.00037 1.78217 A7 1.78360 0.00061 0.00241 -0.00257 -0.00016 1.78344 A8 1.95801 0.00018 -0.00095 0.00182 0.00087 1.95888 A9 2.01404 -0.00093 -0.00385 0.00417 0.00032 2.01436 A10 2.11999 0.00048 0.00216 -0.00246 -0.00030 2.11969 A11 2.14912 0.00045 0.00169 -0.00171 -0.00002 2.14911 A12 1.92771 -0.00011 -0.00037 0.00033 -0.00004 1.92767 A13 2.13891 -0.00018 -0.00142 0.00213 0.00071 2.13961 A14 2.21650 0.00029 0.00176 -0.00241 -0.00065 2.21585 A15 1.97241 -0.00061 -0.00218 0.00214 -0.00005 1.97235 A16 1.87851 0.00018 0.00196 -0.00500 -0.00305 1.87546 A17 1.88359 0.00034 -0.00019 0.00295 0.00276 1.88635 A18 1.93394 -0.00019 -0.00023 -0.00094 -0.00117 1.93276 A19 1.89459 0.00039 0.00169 -0.00092 0.00077 1.89536 A20 1.89908 -0.00008 -0.00105 0.00193 0.00088 1.89996 A21 1.91221 0.00068 0.00065 -0.00012 0.00054 1.91275 A22 1.92754 -0.00013 0.00028 0.00103 0.00131 1.92886 A23 1.86683 -0.00013 0.00062 -0.00050 0.00011 1.86694 A24 1.90094 -0.00020 0.00002 -0.00031 -0.00029 1.90065 A25 1.94258 -0.00100 -0.00237 0.00039 -0.00198 1.94060 A26 1.91379 0.00079 0.00080 -0.00046 0.00033 1.91412 A27 1.94256 -0.00040 -0.00097 0.00167 0.00071 1.94327 A28 1.91542 0.00064 0.00082 0.00107 0.00189 1.91731 A29 1.87907 0.00003 0.00101 -0.00214 -0.00112 1.87794 A30 1.91480 0.00001 0.00136 -0.00234 -0.00097 1.91382 A31 1.91264 0.00011 -0.00127 0.00115 -0.00012 1.91252 A32 1.89856 -0.00039 -0.00100 0.00060 -0.00041 1.89815 A33 1.91819 -0.00009 0.00039 -0.00054 -0.00015 1.91804 A34 1.92684 -0.00006 -0.00108 0.00138 0.00030 1.92714 A35 1.92845 0.00010 0.00037 -0.00029 0.00008 1.92853 A36 1.89854 0.00006 0.00024 -0.00051 -0.00026 1.89828 A37 1.89701 0.00001 0.00052 -0.00071 -0.00018 1.89683 A38 1.89417 -0.00002 -0.00044 0.00064 0.00020 1.89437 A39 1.98631 -0.00047 -0.00011 -0.00039 -0.00049 1.98582 A40 2.15096 -0.00035 -0.00187 0.00361 0.00175 2.15271 A41 2.14587 0.00081 0.00194 -0.00324 -0.00129 2.14458 A42 1.92967 -0.00022 -0.00080 0.00095 0.00015 1.92982 A43 2.10660 0.00007 0.00085 -0.00169 -0.00084 2.10576 A44 2.24676 0.00015 -0.00009 0.00078 0.00069 2.24745 A45 1.98924 0.00012 0.00147 -0.00237 -0.00090 1.98833 A46 2.08609 -0.00015 -0.00035 0.00043 0.00009 2.08617 A47 2.20782 0.00003 -0.00113 0.00196 0.00083 2.20865 A48 2.11533 -0.00003 -0.00074 0.00107 0.00033 2.11567 A49 2.09189 -0.00008 -0.00034 0.00054 0.00020 2.09209 A50 2.07596 0.00012 0.00108 -0.00161 -0.00053 2.07543 A51 2.10822 -0.00006 -0.00062 0.00093 0.00032 2.10854 A52 2.09708 0.00013 0.00049 -0.00037 0.00013 2.09721 A53 2.07777 -0.00007 0.00012 -0.00056 -0.00043 2.07733 A54 2.09003 -0.00008 -0.00076 0.00104 0.00028 2.09031 A55 2.10048 -0.00005 -0.00063 0.00074 0.00011 2.10059 A56 2.09264 0.00013 0.00139 -0.00178 -0.00039 2.09225 A57 2.09408 -0.00022 -0.00081 0.00108 0.00027 2.09435 A58 2.09494 0.00005 -0.00078 0.00111 0.00034 2.09527 A59 2.09416 0.00017 0.00159 -0.00219 -0.00061 2.09355 A60 2.09012 -0.00010 -0.00110 0.00151 0.00041 2.09053 A61 2.09249 0.00013 0.00136 -0.00176 -0.00040 2.09209 A62 2.10057 -0.00003 -0.00026 0.00026 -0.00000 2.10057 A63 2.10786 -0.00004 -0.00020 0.00034 0.00014 2.10800 A64 2.08139 0.00012 0.00058 -0.00048 0.00010 2.08149 A65 2.09392 -0.00007 -0.00039 0.00015 -0.00024 2.09368 A66 2.10285 0.00046 0.00135 -0.00146 -0.00010 2.10275 A67 2.13522 -0.00045 -0.00041 -0.00002 -0.00043 2.13478 A68 2.04508 -0.00001 -0.00094 0.00151 0.00056 2.04564 A69 2.08917 -0.00002 0.00050 -0.00092 -0.00042 2.08875 A70 2.09068 -0.00002 0.00008 -0.00002 0.00006 2.09074 A71 2.10333 0.00004 -0.00058 0.00094 0.00036 2.10369 A72 2.06825 0.00005 0.00006 -0.00027 -0.00020 2.06805 A73 2.07443 0.00002 0.00021 -0.00036 -0.00015 2.07429 A74 2.14051 -0.00007 -0.00027 0.00062 0.00035 2.14085 A75 2.06246 0.00003 0.00004 -0.00019 -0.00015 2.06231 A76 2.10000 -0.00002 0.00001 0.00027 0.00029 2.10029 A77 2.12072 -0.00001 -0.00006 -0.00009 -0.00014 2.12057 A78 2.07789 -0.00002 -0.00016 0.00028 0.00012 2.07801 A79 2.12183 0.00000 -0.00007 -0.00005 -0.00013 2.12171 A80 2.08346 0.00002 0.00023 -0.00023 0.00001 2.08347 A81 2.07425 -0.00024 -0.00055 0.00045 -0.00009 2.07416 A82 2.05755 0.00013 -0.00036 0.00089 0.00054 2.05808 A83 2.15125 0.00010 0.00083 -0.00130 -0.00046 2.15079 A84 3.13397 0.00065 0.00501 0.00053 0.00554 3.13951 A85 3.14285 -0.00008 -0.00069 0.00178 0.00108 3.14393 D1 -0.00043 0.00006 0.00157 0.00091 0.00248 0.00205 D2 3.13093 0.00004 0.00067 -0.00094 -0.00027 3.13066 D3 0.00623 -0.00004 -0.00102 -0.00117 -0.00219 0.00404 D4 -3.11795 -0.00002 0.00088 -0.00354 -0.00266 -3.12061 D5 1.24047 0.00039 -0.01044 0.02545 0.01501 1.25547 D6 -0.85345 0.00029 -0.01107 0.02527 0.01420 -0.83925 D7 -2.93507 -0.00051 -0.01255 0.02555 0.01300 -2.92206 D8 0.00697 0.00001 -0.00026 0.00064 0.00038 0.00735 D9 3.07550 -0.00005 -0.00040 0.00045 0.00005 3.07555 D10 -0.00864 0.00000 0.00026 -0.00058 -0.00031 -0.00895 D11 -3.13848 -0.00006 0.00212 -0.00451 -0.00238 -3.14086 D12 -3.07120 -0.00001 0.00046 -0.00063 -0.00017 -3.07137 D13 0.08215 -0.00007 0.00232 -0.00456 -0.00224 0.07991 D14 -1.35679 -0.00036 -0.01243 0.01989 0.00746 -1.34934 D15 2.78527 0.00015 -0.01210 0.02323 0.01113 2.79639 D16 0.73834 -0.00002 -0.01180 0.02206 0.01026 0.74861 D17 1.69729 -0.00041 -0.01273 0.01994 0.00721 1.70450 D18 -0.44383 0.00011 -0.01240 0.02328 0.01088 -0.43295 D19 -2.49076 -0.00007 -0.01210 0.02211 0.01002 -2.48074 D20 -0.00332 -0.00001 0.00020 -0.00054 -0.00034 -0.00366 D21 3.13056 -0.00001 -0.00026 0.00003 -0.00023 3.13033 D22 -0.00160 0.00001 -0.00006 0.00022 0.00017 -0.00143 D23 -3.13534 0.00001 0.00041 -0.00035 0.00006 -3.13528 D24 0.00604 -0.00000 -0.00011 0.00021 0.00009 0.00613 D25 3.13523 0.00006 -0.00211 0.00439 0.00228 3.13751 D26 -0.00552 -0.00007 -0.00166 -0.00038 -0.00204 -0.00756 D27 -3.13692 -0.00004 -0.00074 0.00142 0.00068 -3.13624 D28 0.01059 0.00004 0.00087 -0.00058 0.00029 0.01087 D29 -3.14038 0.00003 0.00000 0.00144 0.00144 -3.13893 D30 1.23887 0.00016 0.00688 0.01211 0.01899 1.25786 D31 -2.93421 0.00030 0.00765 0.01311 0.02075 -2.91346 D32 -0.82218 0.00051 0.00715 0.01257 0.01972 -0.80246 D33 -2.93438 -0.00018 0.00771 0.00647 0.01418 -2.92020 D34 -0.82427 -0.00004 0.00848 0.00746 0.01594 -0.80833 D35 1.28775 0.00017 0.00799 0.00692 0.01491 1.30266 D36 -0.84995 -0.00015 0.00734 0.00769 0.01504 -0.83492 D37 1.26015 -0.00001 0.00811 0.00869 0.01679 1.27695 D38 -2.91101 0.00020 0.00761 0.00815 0.01576 -2.89524 D39 -0.99180 0.00020 -0.00576 0.01638 0.01062 -0.98118 D40 1.13118 0.00038 -0.00410 0.01525 0.01115 1.14233 D41 -3.08822 0.00029 -0.00427 0.01533 0.01105 -3.07717 D42 -3.09248 -0.00043 -0.00677 0.01609 0.00933 -3.08316 D43 -0.96950 -0.00025 -0.00511 0.01497 0.00986 -0.95965 D44 1.09428 -0.00034 -0.00528 0.01504 0.00977 1.10404 D45 1.06114 0.00045 -0.00436 0.01610 0.01174 1.07288 D46 -3.09907 0.00063 -0.00270 0.01498 0.01227 -3.08679 D47 -1.03529 0.00053 -0.00287 0.01505 0.01218 -1.02311 D48 0.07380 0.00036 0.01099 0.00668 0.01766 0.09146 D49 -3.07679 0.00058 0.01089 0.01099 0.02188 -3.05491 D50 2.16202 0.00053 0.01081 0.00645 0.01726 2.17928 D51 -0.98857 0.00075 0.01072 0.01076 0.02148 -0.96709 D52 -2.01668 0.00015 0.00984 0.00600 0.01584 -2.00084 D53 1.11591 0.00037 0.00974 0.01031 0.02006 1.13597 D54 1.01683 0.00023 0.00339 -0.00437 -0.00098 1.01585 D55 3.11114 0.00021 0.00326 -0.00447 -0.00121 3.10993 D56 -1.07659 0.00021 0.00225 -0.00297 -0.00071 -1.07731 D57 -1.10652 -0.00032 0.00206 -0.00523 -0.00317 -1.10969 D58 0.98779 -0.00034 0.00193 -0.00533 -0.00340 0.98439 D59 3.08325 -0.00034 0.00092 -0.00383 -0.00290 3.08034 D60 3.09329 0.00009 0.00324 -0.00525 -0.00201 3.09128 D61 -1.09559 0.00007 0.00311 -0.00535 -0.00224 -1.09783 D62 0.99987 0.00007 0.00210 -0.00384 -0.00174 0.99813 D63 2.30985 0.00007 0.00688 -0.01437 -0.00748 2.30237 D64 -0.84290 0.00004 0.00588 -0.01636 -0.01047 -0.85337 D65 -1.83381 -0.00000 0.00713 -0.01312 -0.00600 -1.83981 D66 1.29663 -0.00004 0.00613 -0.01511 -0.00899 1.28764 D67 0.25819 -0.00011 0.00579 -0.01275 -0.00697 0.25122 D68 -2.89456 -0.00014 0.00478 -0.01474 -0.00996 -2.90452 D69 -0.01072 0.00001 0.00032 0.00126 0.00158 -0.00914 D70 3.14101 0.00002 0.00125 -0.00092 0.00033 3.14134 D71 3.11168 -0.00001 -0.00176 0.00383 0.00208 3.11375 D72 -0.01977 -0.00000 -0.00083 0.00166 0.00083 -0.01894 D73 2.91254 0.00008 -0.01019 0.02299 0.01280 2.92534 D74 -0.22819 0.00008 -0.01061 0.02384 0.01323 -0.21496 D75 -0.23971 0.00007 -0.01116 0.02527 0.01410 -0.22560 D76 2.90275 0.00007 -0.01158 0.02611 0.01453 2.91728 D77 3.13523 0.00001 -0.00121 0.00270 0.00149 3.13673 D78 -0.02258 0.00003 -0.00108 0.00311 0.00203 -0.02055 D79 -0.00722 0.00001 -0.00080 0.00187 0.00107 -0.00615 D80 3.11816 0.00003 -0.00067 0.00227 0.00161 3.11976 D81 -3.13826 -0.00002 0.00089 -0.00221 -0.00132 -3.13959 D82 -0.00382 -0.00002 0.00060 -0.00166 -0.00106 -0.00488 D83 0.00418 -0.00001 0.00049 -0.00139 -0.00090 0.00327 D84 3.13862 -0.00002 0.00020 -0.00084 -0.00064 3.13798 D85 0.00545 -0.00000 0.00055 -0.00100 -0.00046 0.00500 D86 3.13848 0.00001 0.00051 -0.00074 -0.00023 3.13825 D87 -3.12010 -0.00002 0.00041 -0.00141 -0.00099 -3.12109 D88 0.01293 -0.00001 0.00038 -0.00114 -0.00076 0.01217 D89 3.13786 0.00001 0.00024 -0.00060 -0.00036 3.13750 D90 -0.00060 -0.00000 0.00002 -0.00035 -0.00033 -0.00093 D91 0.00480 -0.00000 0.00028 -0.00087 -0.00060 0.00421 D92 -3.13366 -0.00001 0.00006 -0.00062 -0.00056 -3.13422 D93 -3.14086 -0.00001 -0.00054 0.00107 0.00053 -3.14033 D94 0.00351 -0.00000 -0.00002 0.00026 0.00024 0.00375 D95 -0.00240 0.00000 -0.00033 0.00082 0.00049 -0.00190 D96 -3.14122 0.00001 0.00020 0.00001 0.00021 -3.14101 D97 0.00057 0.00001 0.00007 0.00006 0.00013 0.00070 D98 -3.13383 0.00001 0.00035 -0.00049 -0.00014 -3.13396 D99 3.13937 0.00000 -0.00045 0.00087 0.00042 3.13979 D100 0.00498 0.00000 -0.00017 0.00032 0.00015 0.00514 D101 3.13278 0.00001 -0.00076 0.00224 0.00149 3.13427 D102 -0.01132 0.00012 0.00135 0.00055 0.00190 -0.00942 D103 -0.00026 -0.00019 -0.00067 -0.00185 -0.00252 -0.00278 D104 3.13882 -0.00009 0.00144 -0.00354 -0.00211 3.13671 D105 0.02734 0.00032 0.00414 -0.00447 -0.00033 0.02701 D106 -3.13214 -0.00007 -0.00014 -0.00145 -0.00159 -3.13372 D107 -3.12298 0.00053 0.00406 -0.00030 0.00376 -3.11922 D108 0.00074 0.00014 -0.00022 0.00272 0.00250 0.00324 D109 3.14095 0.00007 0.00007 0.00083 0.00090 -3.14133 D110 -0.00257 0.00011 0.00104 -0.00004 0.00100 -0.00157 D111 0.00189 -0.00003 -0.00205 0.00254 0.00049 0.00238 D112 3.14156 0.00000 -0.00108 0.00167 0.00058 -3.14105 D113 -3.13871 0.00007 0.00049 0.00032 0.00081 -3.13790 D114 -0.00140 -0.00001 0.00085 -0.00126 -0.00042 -0.00181 D115 0.00481 0.00004 -0.00048 0.00120 0.00072 0.00553 D116 -3.14105 -0.00005 -0.00012 -0.00039 -0.00051 -3.14157 D117 -0.00419 -0.00009 -0.00041 -0.00039 -0.00080 -0.00499 D118 3.13485 -0.00016 -0.00048 -0.00112 -0.00160 3.13326 D119 -3.14145 0.00000 -0.00077 0.00121 0.00044 -3.14101 D120 -0.00241 -0.00007 -0.00084 0.00049 -0.00035 -0.00276 D121 3.12541 -0.00039 -0.00348 0.00139 -0.00209 3.12332 D122 0.00154 -0.00000 0.00077 -0.00160 -0.00083 0.00070 D123 -0.01369 -0.00032 -0.00341 0.00210 -0.00131 -0.01500 D124 -3.13756 0.00007 0.00084 -0.00089 -0.00006 -3.13762 Item Value Threshold Converged? Maximum Force 0.001005 0.000002 NO RMS Force 0.000270 0.000001 NO Maximum Displacement 0.148088 0.000006 NO RMS Displacement 0.025723 0.000004 NO Predicted change in Energy=-4.684102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902536 8.100805 6.706751 2 9 0 -1.686432 11.041302 3.034249 3 9 0 2.325923 9.154252 -0.066982 4 8 0 1.181212 8.321418 4.500577 5 7 0 1.071047 11.298372 4.978497 6 7 0 2.359044 11.092698 5.320295 7 7 0 2.132075 13.043558 4.199965 8 7 0 -0.479559 7.328253 6.513138 9 7 0 3.571640 3.995682 12.024397 10 6 0 2.949563 12.166911 4.833176 11 6 0 0.956538 12.456604 4.309299 12 6 0 0.046136 10.318521 5.243194 13 6 0 0.066079 9.137308 4.243734 14 6 0 -1.254322 8.322569 4.398353 15 6 0 -1.257649 7.090942 3.491990 16 6 0 -1.426765 7.898469 5.826112 17 6 0 -2.170264 7.370713 8.071601 18 6 0 -0.876279 7.025686 7.795538 19 6 0 2.818597 4.510099 11.308793 20 6 0 0.069659 6.380808 8.711354 21 6 0 -0.196213 6.288300 10.081099 22 6 0 0.698477 5.673754 10.935608 23 6 0 1.888215 5.141786 10.429444 24 6 0 2.167278 5.232345 9.063391 25 6 0 1.262876 5.846670 8.217023 26 6 0 0.197654 9.629826 2.815807 27 6 0 1.224829 9.165484 2.001279 28 6 0 1.324036 9.619029 0.699377 29 6 0 0.435166 10.526917 0.156191 30 6 0 -0.591383 11.000955 0.961603 31 6 0 -0.687978 10.546765 2.261424 32 1 0 4.009185 12.325631 4.945649 33 1 0 0.013114 12.822165 3.939281 34 1 0 0.991058 7.852449 5.331588 35 1 0 -2.080473 8.979052 4.125544 36 1 0 -2.727500 7.224081 8.980383 37 1 0 -1.103195 6.712287 10.488025 38 1 0 0.487112 5.609138 11.992856 39 1 0 3.086623 4.820406 8.673705 40 1 0 1.472321 5.912010 7.159769 41 1 0 1.938098 8.456737 2.390232 42 1 0 0.548036 10.855874 -0.865775 43 1 0 -1.311999 11.717247 0.595874 44 1 0 -0.910998 10.831787 5.213178 45 1 0 0.203984 9.927372 6.245555 46 1 0 -0.404835 6.456512 3.726057 47 1 0 -2.171205 6.516488 3.635225 48 1 0 -1.195348 7.386978 2.446533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.859291 0.000000 3 F 8.621484 5.410877 0.000000 4 O 4.646813 4.215599 4.781900 0.000000 5 N 5.385226 3.383767 5.623951 3.017084 0.000000 6 N 6.209502 4.646992 5.725506 3.120773 1.348357 7 N 7.487462 4.466421 5.776773 4.826294 2.185765 8 N 2.550517 5.229335 7.382613 2.791942 4.530049 9 N 9.329756 12.574214 13.204700 9.001889 10.451170 10 C 7.368213 5.098587 5.785895 4.245645 2.074681 11 C 6.293903 3.257932 5.650892 4.145700 1.342550 12 C 3.969248 2.898904 5.894991 2.414187 1.442433 13 C 3.994179 2.856457 4.867181 1.405406 2.493999 14 C 2.845082 3.072297 5.783516 2.437678 3.820904 15 C 3.749688 3.999842 5.455779 2.911934 5.033388 16 C 1.730423 4.211808 7.098465 2.955921 4.303121 17 C 1.712329 6.251579 9.467483 4.988832 5.958179 18 C 2.539105 6.281035 8.752377 4.094992 5.475732 19 C 8.173329 11.463856 12.297119 7.972389 9.444957 20 C 3.976275 7.552059 9.478497 4.767826 6.254553 21 C 4.689944 8.629593 10.842434 6.096974 7.262459 22 C 6.061444 9.845296 11.654159 6.975155 8.201360 23 C 6.750224 10.112928 11.245729 6.764715 8.263421 24 C 6.283695 9.216595 9.938321 5.597676 7.394915 25 C 4.971187 7.908463 8.983034 4.465761 6.343966 26 C 5.204664 2.364268 3.614716 2.348993 2.867767 27 C 6.349028 3.614023 2.343125 2.638340 3.665608 28 C 7.500498 4.066622 1.344284 4.019119 4.603810 29 C 7.741842 3.612338 2.347122 4.928945 4.924848 30 C 6.838057 2.344487 3.602634 4.779785 4.357473 31 C 5.536056 1.356000 4.055141 3.668766 3.322885 32 H 8.289905 6.143533 6.165832 4.922321 3.112715 33 H 6.200899 2.622787 5.903627 4.683613 2.126297 34 H 4.136765 4.755576 5.711489 0.972969 3.464889 35 H 2.847760 2.366235 6.084759 3.348391 4.004853 36 H 2.443089 7.142235 10.541227 6.045729 6.858855 37 H 4.411762 8.639406 11.363548 6.607372 7.490955 38 H 6.755814 10.699970 12.703887 7.998280 9.050392 39 H 7.106331 9.658420 9.785729 5.770847 7.725357 40 H 4.912781 7.301184 7.966599 3.600180 5.825106 41 H 6.495442 4.497995 2.583570 2.246051 3.940277 42 H 8.765843 4.498602 2.587368 5.968426 5.884290 43 H 7.276763 2.557884 4.499200 5.744080 5.006171 44 H 3.695300 2.322268 6.416531 3.344712 2.049703 45 H 3.633114 3.889345 6.704361 2.564958 2.058367 46 H 4.222173 4.810550 5.396478 2.567742 5.214445 47 H 3.532588 4.590220 6.394396 3.904523 5.931525 48 H 4.644727 3.733719 4.673368 3.277241 5.181350 6 7 8 9 10 6 N 0.000000 7 N 2.261086 0.000000 8 N 4.863290 6.695977 0.000000 9 N 9.837835 12.048159 7.608694 0.000000 10 C 1.319064 1.355638 6.163908 10.902734 0.000000 11 C 2.202131 1.318467 5.763616 11.745157 2.080990 12 C 2.440254 3.586822 3.291021 9.919284 3.466200 13 C 3.200035 4.419167 2.953066 9.963132 4.223791 14 C 4.645429 5.813327 2.461958 10.008417 5.713202 15 C 5.695369 6.886588 3.128750 10.281276 6.727917 16 C 4.979086 6.463871 1.301672 8.867612 6.193364 17 C 6.475916 8.104373 2.299802 7.744992 7.726807 18 C 5.756277 7.628441 1.376039 6.844572 7.060088 19 C 8.910886 11.127743 6.466694 1.159219 10.028834 20 C 6.240390 8.306529 2.455900 5.378564 7.537446 21 C 7.230272 9.254305 3.727215 4.819671 8.484967 22 C 7.978357 10.086531 4.866557 3.500922 9.190655 23 C 7.857381 10.064982 5.071927 2.586765 9.044172 24 C 6.956384 9.201587 4.231119 3.502731 8.160569 25 C 6.092079 8.287790 2.852086 4.822100 7.364834 26 C 3.617190 4.160701 4.407507 11.310415 4.252009 27 C 4.002058 4.549370 5.161127 11.519430 4.472461 28 C 4.959419 4.963310 6.503878 12.842501 5.120775 29 C 5.539801 5.056193 7.174883 13.904993 5.557515 30 C 5.264184 4.698557 6.657386 13.740088 5.374647 31 C 4.351905 4.236108 5.336602 12.505066 4.740304 32 H 2.093668 2.143596 6.897799 10.940209 1.077330 33 H 3.225159 2.146385 6.086915 12.487555 3.138653 34 H 3.517205 5.434161 1.957947 8.144185 4.764319 35 H 5.060063 5.854169 3.314916 10.916604 5.997036 36 H 7.364467 8.962934 3.339369 7.705047 8.594180 37 H 7.607926 9.491663 4.070389 5.620896 8.840537 38 H 8.837230 10.895213 5.823841 3.481171 10.016440 39 H 7.149571 9.409874 4.865697 3.484616 8.290933 40 H 5.568615 7.749496 2.496741 5.634187 6.835134 41 H 3.963680 4.934743 4.910896 10.741816 4.555922 42 H 6.450063 5.740807 8.243083 14.911773 6.321725 43 H 6.015545 5.158509 7.414191 14.631597 6.026428 44 H 3.282184 3.896001 3.761753 10.640446 4.102547 45 H 2.618850 4.196735 2.700787 8.939859 3.814256 46 H 5.628041 7.074579 2.921188 9.525256 6.714637 47 H 6.656149 7.838353 3.435551 10.474395 7.719108 48 H 5.884265 6.792876 4.129537 11.223215 6.761961 11 12 13 14 15 11 C 0.000000 12 C 2.504474 0.000000 13 C 3.437287 1.547444 0.000000 14 C 4.688931 2.527603 1.559220 0.000000 15 C 5.861821 3.896645 2.550488 1.529186 0.000000 16 C 5.362597 2.892383 2.503443 1.499365 2.475647 17 C 7.056777 4.647783 4.772280 3.903554 4.678031 18 C 6.708797 4.267092 4.238195 3.655912 4.320905 19 C 10.752075 8.843969 8.882706 8.881316 9.185800 20 C 7.555127 5.247311 5.249565 4.911756 5.432108 21 C 8.525872 6.301328 6.500805 6.127923 6.722145 22 C 9.485865 7.375838 7.561568 7.318836 7.825746 23 C 9.582837 7.555728 7.585999 7.507794 7.862819 24 C 8.732537 6.705396 6.549265 6.558919 6.798898 25 C 7.684750 5.506503 5.296003 5.200827 5.497926 26 C 3.285893 2.527740 1.516200 2.514280 3.003509 27 C 4.028698 3.637146 2.524302 3.550022 3.562112 28 C 4.606346 4.771645 3.791699 4.691605 4.566729 29 C 4.609103 5.106112 4.333041 5.070449 5.079282 30 C 3.965103 4.382256 3.831164 4.407322 4.704782 31 C 3.247416 3.079281 2.546512 3.135962 3.712348 32 H 3.121018 4.452278 5.119196 6.635400 7.566679 33 H 1.077310 2.823032 3.697792 4.697180 5.887430 34 H 4.716409 2.642386 1.920905 2.476624 3.003447 35 H 4.620667 2.750597 2.155620 1.089918 2.154853 36 H 7.922781 5.588846 5.822402 4.936794 5.683366 37 H 8.684258 6.467932 6.799934 6.300791 7.007977 38 H 10.302680 8.242008 8.524913 8.250563 8.803673 39 H 9.049687 7.158368 6.883602 7.027630 7.132896 40 H 7.157020 5.012445 4.569828 4.568457 4.721781 41 H 4.543701 3.896814 2.720864 3.773870 3.645829 42 H 5.432366 6.153061 5.412286 6.113687 6.035340 43 H 4.413890 5.039697 4.675689 5.097647 5.458309 44 H 2.635284 1.086485 2.183062 2.660448 4.132381 45 H 3.272986 1.087493 2.156503 2.848544 4.214715 46 H 6.180179 4.173751 2.770635 2.157725 1.088383 47 H 6.747009 4.685896 3.499203 2.164478 1.088622 48 H 5.813916 4.237516 2.807986 2.165273 1.088347 16 17 18 19 20 16 C 0.000000 17 C 2.423538 0.000000 18 C 2.223381 1.367352 0.000000 19 C 7.717768 6.599338 5.685354 0.000000 20 C 3.587088 2.531097 1.466078 4.219348 0.000000 21 C 4.712941 3.017711 2.496000 3.709220 1.398372 22 C 5.964307 4.394529 3.763990 2.447094 2.417156 23 C 6.307064 5.196036 4.257812 1.427548 2.791801 24 C 5.523164 4.936653 3.753234 2.446974 2.417210 25 C 4.142524 3.759030 2.478652 3.710219 1.397653 26 C 3.833832 6.191446 5.721241 10.257278 6.732754 27 C 4.823445 7.183082 6.524326 10.528177 7.356218 28 C 6.067178 8.462550 7.869074 11.869903 8.732200 29 C 6.521007 8.910870 8.505183 12.894316 9.513918 30 C 5.829814 8.137788 7.911169 12.681621 9.046622 31 C 4.501808 6.785472 6.562002 11.427698 7.715621 32 H 7.065729 8.515185 7.751067 10.148381 8.064819 33 H 5.465909 7.180637 7.018611 11.457351 8.016668 34 H 2.468307 4.211140 3.200240 7.087890 3.799674 35 H 2.118237 4.262181 4.328346 9.776068 5.692416 36 H 3.477950 1.076057 2.206862 6.598968 2.933868 37 H 4.821324 2.722364 2.720147 4.572061 2.154536 38 H 6.850744 5.053814 4.634968 2.666768 3.396763 39 H 6.160676 5.873794 4.619419 2.666799 3.396814 40 H 3.758904 4.028360 2.675892 4.581726 2.143513 41 H 4.841409 7.094790 6.259869 9.792444 6.910653 42 H 7.578089 9.970566 9.576918 13.915618 10.581893 43 H 6.477007 8.689964 8.604403 13.556232 9.810585 44 H 3.040732 4.662120 4.599586 9.540971 5.745445 45 H 2.636611 3.938021 3.462542 7.862533 4.321611 46 H 2.744779 4.778730 4.136048 8.466223 5.008400 47 H 2.695190 4.517868 4.386835 9.370558 5.550403 48 H 3.425891 5.708950 5.370678 10.145335 6.469977 21 22 23 24 25 21 C 0.000000 22 C 1.381421 0.000000 23 C 2.404304 1.398095 0.000000 24 C 2.781521 2.420210 1.397203 0.000000 25 C 2.408061 2.781933 2.404727 1.382634 0.000000 26 C 8.006584 9.046132 8.998220 7.889840 6.679828 27 C 8.693735 9.606845 9.362915 8.138257 7.046379 28 C 10.070830 10.988037 10.725587 9.482130 8.411269 29 C 10.810565 11.824482 11.689770 10.505757 9.357715 30 C 10.272803 11.380843 11.406939 10.321145 9.090987 31 C 8.917604 10.045395 10.127542 9.091881 7.833638 32 H 8.972601 9.543996 9.283218 8.406136 7.760221 33 H 8.969790 10.025871 10.228707 9.407566 8.277591 34 H 5.139458 6.019748 5.843006 4.709012 3.524595 35 H 6.801413 8.063779 8.379394 7.514223 6.142476 36 H 2.914562 4.238365 5.266930 5.285145 4.289881 37 H 1.080727 2.127182 3.379118 3.862099 3.391908 38 H 2.140797 1.080103 2.150760 3.398043 3.862013 39 H 3.861668 3.398184 2.149903 1.080159 2.141922 40 H 3.385228 3.861679 3.384817 2.137449 1.079779 41 H 8.270842 9.072216 8.695994 7.414869 6.420270 42 H 11.884893 12.889905 12.729055 11.525379 10.397132 43 H 10.985806 12.143966 12.254678 11.218653 9.958693 44 H 6.697077 7.870319 8.211037 7.460139 6.212906 45 H 5.302301 6.350936 6.575971 5.817044 4.654038 46 H 6.360690 7.335369 7.205691 6.049917 4.829280 47 H 6.745513 7.889288 8.033063 7.066572 5.764932 48 H 7.777657 8.864880 8.847378 7.728681 6.458635 26 27 28 29 30 26 C 0.000000 27 C 1.390740 0.000000 28 C 2.397526 1.382207 0.000000 29 C 2.816868 2.425164 1.381812 0.000000 30 C 2.437344 2.783613 2.376407 1.388237 0.000000 31 C 1.390129 2.373698 2.710883 2.386180 1.380273 32 H 5.131409 5.138918 5.706711 6.240825 6.228372 33 H 3.389288 4.312241 4.740842 4.445004 3.542427 34 H 3.180835 3.587432 4.968809 5.852053 5.613731 35 H 2.707172 3.933482 4.872255 4.947735 4.039307 36 H 7.235063 8.252142 9.525009 9.938690 9.117489 37 H 8.310667 9.135794 10.495630 11.120466 10.459797 38 H 10.023370 10.631248 12.013424 12.817718 12.325721 39 H 8.111204 8.177240 9.472244 10.589738 10.545303 40 H 5.858066 6.103799 7.449876 8.451223 8.280911 41 H 2.141588 1.078128 2.141725 3.396379 3.861645 42 H 3.896153 3.396390 2.140482 1.079522 2.158387 43 H 3.400658 3.862920 3.370744 2.159349 1.079870 44 H 2.901932 4.201740 5.180788 5.241968 4.266927 45 H 3.442636 4.431306 5.666541 6.123174 5.450260 46 H 3.355811 3.601276 4.706517 5.478844 5.322496 47 H 3.996976 4.606518 5.519210 5.914422 5.454772 48 H 2.665931 3.036214 3.792349 4.214672 3.953558 31 32 33 34 35 31 C 0.000000 32 H 5.694977 0.000000 33 H 2.912761 4.150651 0.000000 34 H 4.416379 5.409935 5.252901 0.000000 35 H 2.805656 6.996863 4.380332 3.486843 0.000000 36 H 7.768159 9.364177 8.016372 5.247497 5.202695 37 H 9.085846 9.400213 9.025675 5.681084 6.824549 38 H 10.975507 10.352749 10.821853 7.046908 8.935515 39 H 9.389150 8.430772 9.792312 4.975382 8.042325 40 H 7.081075 7.243793 7.762157 2.709089 5.588883 41 H 3.358732 5.078179 5.016182 3.148591 4.408291 42 H 3.376782 6.921878 5.219292 6.901024 5.945148 43 H 2.129199 6.899686 3.762331 6.532053 4.532861 44 H 2.973857 5.148917 2.537401 3.536707 2.446067 45 H 4.129472 4.681982 3.706097 2.400027 3.257683 46 H 4.353789 7.444295 6.382921 2.544579 3.054596 47 H 4.508927 8.582574 6.680214 3.829144 2.512542 48 H 3.205611 7.597568 5.764541 3.649736 2.477342 36 37 38 39 40 36 H 0.000000 37 H 2.274485 0.000000 38 H 4.692202 2.451638 0.000000 39 H 6.298867 4.942221 4.289093 0.000000 40 H 4.761792 4.283809 4.941771 2.467706 0.000000 41 H 8.168068 8.824218 10.120503 7.350105 5.425962 42 H 10.993903 12.198552 13.887993 11.570349 9.471296 43 H 9.617285 11.088186 13.055152 11.496332 9.194451 44 H 5.523319 6.695613 8.671494 8.005805 5.802899 45 H 4.835356 5.481245 7.194358 6.347174 4.309014 46 H 5.795850 6.802746 8.357846 6.272667 3.951022 47 H 5.420412 6.938289 8.817025 7.477147 5.105202 48 H 6.713063 8.070272 9.855134 7.981243 5.613072 41 42 43 44 45 41 H 0.000000 42 H 4.276648 0.000000 43 H 4.941030 2.517561 0.000000 44 H 4.661249 6.251643 4.718510 0.000000 45 H 4.475873 7.179938 6.117250 1.768319 0.000000 46 H 3.357776 6.430184 6.188402 4.648737 4.331905 47 H 4.711788 6.817884 6.084717 4.764437 4.908103 48 H 3.311501 5.103334 4.710602 4.427402 4.779571 46 47 48 46 H 0.000000 47 H 1.769720 0.000000 48 H 1.768575 1.767212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388877 0.0703016 0.0657782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8303185991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.7904600355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.029111 0.001743 0.002536 Rot= 1.000000 0.000107 -0.000319 0.000681 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.22D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2624 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3335 2866. Error on total polarization charges = 0.01026 SCF Done: E(RPW6B95D3) = -1797.55915936 A.U. after 10 cycles NFock= 10 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 -0.000072341 0.000090424 0.000350427 2 9 -0.000028646 -0.000136692 -0.000017116 3 9 -0.000133174 0.000085487 0.000102548 4 8 -0.000184080 -0.000252173 0.000113014 5 7 -0.000871911 -0.000538664 -0.000004756 6 7 -0.000146740 0.000886642 -0.000421666 7 7 -0.000038328 -0.000498135 0.000281165 8 7 0.000241709 -0.000069287 -0.000203749 9 7 0.000294062 -0.000088207 0.000152638 10 6 0.001538547 -0.000014945 0.000217085 11 6 -0.000325284 0.000212631 -0.000189488 12 6 -0.000219713 0.000402356 0.000077220 13 6 0.000583747 -0.000307104 0.000225943 14 6 -0.000558269 -0.000112339 -0.000021122 15 6 -0.000016964 0.000038948 -0.000098865 16 6 0.000380402 -0.000226105 0.000134210 17 6 -0.000084077 -0.000042575 0.000128343 18 6 -0.000279749 0.000244665 -0.000111848 19 6 -0.000620359 0.000163571 -0.000313874 20 6 -0.000210653 0.000150546 -0.000061871 21 6 -0.000144833 -0.000010242 0.000435338 22 6 -0.000447407 0.000210061 0.000262230 23 6 0.000373488 -0.000091815 -0.000075355 24 6 0.000106679 0.000020638 -0.000386098 25 6 0.000508600 -0.000220284 -0.000117603 26 6 -0.000039869 0.000363519 0.000096866 27 6 0.000009057 0.000027635 -0.000080911 28 6 0.000398466 -0.000285057 -0.000404407 29 6 -0.000277151 0.000257607 0.000204493 30 6 0.000009809 0.000111529 -0.000122698 31 6 0.000094292 -0.000317098 -0.000160583 32 1 0.000134907 0.000027173 0.000014588 33 1 -0.000019000 -0.000139772 0.000156828 34 1 0.000039107 0.000334310 -0.000129491 35 1 0.000016723 -0.000157962 0.000022372 36 1 -0.000071617 -0.000023442 0.000052259 37 1 0.000051711 -0.000094283 0.000083047 38 1 -0.000139492 0.000055653 0.000025320 39 1 0.000047785 -0.000006653 -0.000150898 40 1 0.000073559 -0.000060167 0.000041124 41 1 -0.000055257 0.000001531 -0.000010877 42 1 0.000010597 -0.000006867 -0.000062484 43 1 0.000014284 -0.000017393 -0.000013545 44 1 0.000018818 -0.000218055 0.000166364 45 1 -0.000063874 0.000084687 -0.000082585 46 1 -0.000006035 -0.000000171 0.000025175 47 1 0.000119222 0.000170496 0.000001159 48 1 -0.000010750 -0.000004620 -0.000127867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538547 RMS 0.000263890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032812 RMS 0.000187788 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= -3.23D-05 DEPred=-4.68D-05 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 2.1213D-01 2.7629D-01 Trust test= 6.89D-01 RLast= 9.21D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00288 0.00308 0.00387 0.00782 0.01015 Eigenvalues --- 0.01123 0.01240 0.01391 0.01634 0.01731 Eigenvalues --- 0.01747 0.01820 0.01846 0.01973 0.02008 Eigenvalues --- 0.02118 0.02124 0.02175 0.02185 0.02193 Eigenvalues --- 0.02226 0.02228 0.02231 0.02256 0.02262 Eigenvalues --- 0.02263 0.02271 0.02282 0.02297 0.02301 Eigenvalues --- 0.02313 0.02317 0.02336 0.02400 0.02500 Eigenvalues --- 0.02548 0.02585 0.03531 0.04507 0.04981 Eigenvalues --- 0.05232 0.05467 0.05512 0.05634 0.05694 Eigenvalues --- 0.05949 0.07077 0.08136 0.09616 0.12835 Eigenvalues --- 0.15761 0.15847 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16055 0.16181 0.17530 Eigenvalues --- 0.18869 0.19242 0.21184 0.21987 0.22272 Eigenvalues --- 0.22454 0.22911 0.23469 0.23530 0.23738 Eigenvalues --- 0.23915 0.24554 0.24582 0.24940 0.24995 Eigenvalues --- 0.24998 0.25000 0.25106 0.25683 0.25971 Eigenvalues --- 0.26549 0.29239 0.29526 0.30221 0.30764 Eigenvalues --- 0.31152 0.33426 0.34667 0.34884 0.34976 Eigenvalues --- 0.35045 0.35106 0.35241 0.35713 0.35837 Eigenvalues --- 0.35950 0.35993 0.36001 0.36015 0.36065 Eigenvalues --- 0.36219 0.36295 0.36393 0.36472 0.38041 Eigenvalues --- 0.38915 0.39599 0.41519 0.42175 0.42917 Eigenvalues --- 0.43634 0.44096 0.44780 0.46082 0.47062 Eigenvalues --- 0.47296 0.47430 0.47737 0.47832 0.48046 Eigenvalues --- 0.48407 0.48867 0.49864 0.51341 0.52725 Eigenvalues --- 0.53144 0.53879 0.54953 0.56483 0.60556 Eigenvalues --- 0.64336 0.67998 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.88465803D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61032 0.20303 0.22148 -0.03669 -0.00663 RFO-DIIS coefs: -0.04042 0.04891 Iteration 1 RMS(Cart)= 0.01007829 RMS(Int)= 0.00002355 Iteration 2 RMS(Cart)= 0.00003917 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27003 0.00037 0.00083 0.00037 0.00120 3.27123 R2 3.23583 -0.00022 -0.00001 -0.00030 -0.00031 3.23552 R3 2.56247 -0.00004 0.00005 -0.00018 -0.00013 2.56234 R4 2.54033 -0.00019 -0.00037 0.00007 -0.00030 2.54003 R5 2.65583 -0.00017 -0.00037 0.00001 -0.00036 2.65548 R6 1.83865 -0.00028 -0.00047 -0.00004 -0.00051 1.83813 R7 2.54802 0.00061 -0.00007 0.00060 0.00052 2.54855 R8 2.53705 -0.00010 0.00034 -0.00037 -0.00003 2.53702 R9 2.72580 0.00012 -0.00021 0.00022 0.00002 2.72582 R10 2.49267 -0.00006 -0.00019 0.00002 -0.00017 2.49250 R11 2.56178 0.00014 0.00030 0.00010 0.00040 2.56219 R12 2.49154 0.00061 -0.00041 0.00070 0.00029 2.49183 R13 2.45980 -0.00014 -0.00021 -0.00005 -0.00026 2.45955 R14 2.60034 0.00015 0.00008 0.00014 0.00022 2.60055 R15 2.19061 0.00033 0.00005 0.00013 0.00018 2.19079 R16 2.03586 0.00013 -0.00006 0.00021 0.00015 2.03601 R17 2.03582 -0.00008 -0.00003 -0.00003 -0.00005 2.03577 R18 2.92425 0.00030 0.00035 0.00000 0.00035 2.92460 R19 2.05316 -0.00012 -0.00003 -0.00017 -0.00020 2.05296 R20 2.05506 -0.00012 -0.00012 -0.00012 -0.00024 2.05483 R21 2.94650 0.00038 0.00046 0.00054 0.00100 2.94750 R22 2.86520 0.00047 0.00018 0.00067 0.00085 2.86605 R23 2.88974 -0.00004 -0.00002 -0.00005 -0.00008 2.88967 R24 2.83339 0.00023 0.00001 0.00031 0.00032 2.83371 R25 2.05965 -0.00012 -0.00007 -0.00020 -0.00027 2.05938 R26 2.05675 0.00001 -0.00004 0.00003 -0.00001 2.05674 R27 2.05720 -0.00019 -0.00007 -0.00023 -0.00030 2.05690 R28 2.05668 0.00012 0.00006 0.00013 0.00019 2.05687 R29 2.58392 -0.00003 -0.00009 -0.00003 -0.00012 2.58380 R30 2.03345 0.00008 0.00004 0.00011 0.00015 2.03360 R31 2.77049 -0.00014 -0.00005 -0.00018 -0.00024 2.77025 R32 2.69768 -0.00034 -0.00015 -0.00036 -0.00051 2.69716 R33 2.64254 0.00036 0.00007 0.00034 0.00041 2.64295 R34 2.64118 0.00053 0.00015 0.00049 0.00064 2.64183 R35 2.61051 -0.00032 -0.00003 -0.00025 -0.00028 2.61023 R36 2.04228 -0.00005 0.00001 -0.00008 -0.00006 2.04222 R37 2.64202 0.00055 0.00018 0.00051 0.00069 2.64270 R38 2.04110 0.00005 0.00001 0.00005 0.00006 2.04116 R39 2.64033 0.00031 0.00012 0.00031 0.00042 2.64076 R40 2.61280 -0.00034 -0.00009 -0.00029 -0.00038 2.61242 R41 2.04120 0.00010 0.00003 0.00010 0.00013 2.04134 R42 2.04049 -0.00003 0.00000 -0.00003 -0.00002 2.04047 R43 2.62812 0.00025 0.00014 0.00027 0.00041 2.62853 R44 2.62696 -0.00012 -0.00015 -0.00005 -0.00020 2.62676 R45 2.61199 0.00027 0.00006 0.00021 0.00026 2.61226 R46 2.03737 -0.00004 0.00004 -0.00007 -0.00003 2.03734 R47 2.61125 0.00023 0.00023 0.00017 0.00039 2.61164 R48 2.62339 -0.00016 -0.00019 -0.00012 -0.00032 2.62307 R49 2.04000 0.00006 0.00005 0.00007 0.00011 2.04011 R50 2.60834 0.00006 0.00006 0.00008 0.00014 2.60848 R51 2.04066 -0.00002 -0.00002 -0.00003 -0.00004 2.04062 A1 1.56187 0.00011 -0.00011 0.00024 0.00012 1.56199 A2 1.85546 -0.00021 0.00027 -0.00075 -0.00049 1.85497 A3 1.91710 -0.00054 0.00008 -0.00109 -0.00101 1.91609 A4 2.12775 0.00008 -0.00110 0.00075 -0.00035 2.12740 A5 2.23560 0.00047 0.00102 0.00036 0.00138 2.23698 A6 1.78217 0.00101 -0.00024 0.00219 0.00194 1.78411 A7 1.78344 0.00071 -0.00020 0.00161 0.00141 1.78484 A8 1.95888 -0.00026 -0.00024 -0.00042 -0.00066 1.95822 A9 2.01436 -0.00103 0.00030 -0.00243 -0.00212 2.01224 A10 2.11969 0.00053 -0.00009 0.00128 0.00118 2.12088 A11 2.14911 0.00051 -0.00021 0.00115 0.00093 2.15004 A12 1.92767 -0.00015 0.00006 -0.00028 -0.00022 1.92745 A13 2.13961 -0.00011 -0.00039 -0.00045 -0.00084 2.13877 A14 2.21585 0.00026 0.00032 0.00073 0.00104 2.21690 A15 1.97235 -0.00009 0.00007 -0.00066 -0.00059 1.97177 A16 1.87546 0.00024 0.00141 0.00084 0.00225 1.87771 A17 1.88635 -0.00008 -0.00131 0.00008 -0.00124 1.88511 A18 1.93276 0.00000 0.00025 -0.00001 0.00024 1.93300 A19 1.89536 0.00002 -0.00013 0.00022 0.00009 1.89544 A20 1.89996 -0.00009 -0.00034 -0.00047 -0.00081 1.89914 A21 1.91275 -0.00012 0.00033 -0.00010 0.00023 1.91298 A22 1.92886 0.00007 -0.00017 0.00005 -0.00012 1.92874 A23 1.86694 0.00011 -0.00051 0.00079 0.00029 1.86723 A24 1.90065 0.00002 0.00028 -0.00037 -0.00008 1.90056 A25 1.94060 0.00010 0.00033 -0.00059 -0.00025 1.94035 A26 1.91412 -0.00018 -0.00028 0.00023 -0.00006 1.91406 A27 1.94327 -0.00018 -0.00038 -0.00032 -0.00070 1.94257 A28 1.91731 -0.00001 -0.00003 -0.00002 -0.00005 1.91727 A29 1.87794 0.00010 0.00029 0.00037 0.00066 1.87861 A30 1.91382 0.00023 0.00059 0.00056 0.00115 1.91497 A31 1.91252 -0.00005 -0.00012 -0.00039 -0.00052 1.91200 A32 1.89815 -0.00008 -0.00036 -0.00021 -0.00057 1.89759 A33 1.91804 -0.00001 -0.00001 0.00005 0.00004 1.91808 A34 1.92714 -0.00012 -0.00004 -0.00046 -0.00050 1.92664 A35 1.92853 0.00009 -0.00008 0.00030 0.00021 1.92874 A36 1.89828 0.00005 0.00018 0.00005 0.00023 1.89851 A37 1.89683 -0.00001 0.00004 0.00017 0.00021 1.89703 A38 1.89437 0.00000 -0.00008 -0.00010 -0.00018 1.89420 A39 1.98582 -0.00000 0.00006 -0.00003 0.00002 1.98584 A40 2.15271 -0.00014 -0.00125 -0.00010 -0.00135 2.15136 A41 2.14458 0.00014 0.00120 0.00014 0.00134 2.14592 A42 1.92982 -0.00021 -0.00009 -0.00041 -0.00050 1.92932 A43 2.10576 0.00008 0.00051 0.00011 0.00062 2.10638 A44 2.24745 0.00013 -0.00042 0.00029 -0.00013 2.24732 A45 1.98833 0.00037 0.00039 0.00062 0.00100 1.98934 A46 2.08617 -0.00020 -0.00001 -0.00032 -0.00033 2.08584 A47 2.20865 -0.00017 -0.00038 -0.00030 -0.00068 2.20797 A48 2.11567 -0.00009 -0.00013 -0.00022 -0.00035 2.11532 A49 2.09209 -0.00011 -0.00010 -0.00017 -0.00027 2.09182 A50 2.07543 0.00020 0.00022 0.00040 0.00062 2.07605 A51 2.10854 -0.00013 -0.00013 -0.00024 -0.00037 2.10817 A52 2.09721 0.00018 -0.00011 0.00042 0.00030 2.09751 A53 2.07733 -0.00006 0.00024 -0.00018 0.00006 2.07740 A54 2.09031 -0.00013 -0.00010 -0.00028 -0.00037 2.08994 A55 2.10059 -0.00008 0.00001 -0.00031 -0.00031 2.10029 A56 2.09225 0.00021 0.00009 0.00059 0.00068 2.09293 A57 2.09435 -0.00019 -0.00015 -0.00033 -0.00048 2.09387 A58 2.09527 -0.00011 -0.00005 -0.00027 -0.00033 2.09495 A59 2.09355 0.00029 0.00021 0.00060 0.00081 2.09436 A60 2.09053 -0.00020 -0.00012 -0.00043 -0.00055 2.08998 A61 2.09209 0.00022 0.00010 0.00059 0.00068 2.09277 A62 2.10057 -0.00003 0.00003 -0.00016 -0.00014 2.10043 A63 2.10800 -0.00004 -0.00008 -0.00006 -0.00014 2.10786 A64 2.08149 0.00012 -0.00011 0.00036 0.00024 2.08173 A65 2.09368 -0.00008 0.00019 -0.00030 -0.00010 2.09358 A66 2.10275 0.00039 0.00007 0.00067 0.00074 2.10349 A67 2.13478 -0.00018 0.00011 -0.00029 -0.00018 2.13460 A68 2.04564 -0.00021 -0.00019 -0.00038 -0.00057 2.04507 A69 2.08875 0.00008 0.00018 0.00019 0.00037 2.08912 A70 2.09074 -0.00005 -0.00008 -0.00005 -0.00013 2.09060 A71 2.10369 -0.00002 -0.00010 -0.00013 -0.00024 2.10346 A72 2.06805 0.00008 0.00016 0.00005 0.00021 2.06825 A73 2.07429 0.00005 0.00008 0.00006 0.00013 2.07442 A74 2.14085 -0.00014 -0.00024 -0.00010 -0.00034 2.14051 A75 2.06231 0.00005 0.00013 0.00002 0.00015 2.06246 A76 2.10029 -0.00004 -0.00025 0.00002 -0.00022 2.10006 A77 2.12057 -0.00000 0.00012 -0.00004 0.00008 2.12065 A78 2.07801 -0.00003 -0.00008 -0.00006 -0.00015 2.07786 A79 2.12171 -0.00000 0.00012 -0.00006 0.00006 2.12177 A80 2.08347 0.00003 -0.00004 0.00013 0.00008 2.08355 A81 2.07416 -0.00019 0.00002 -0.00029 -0.00027 2.07389 A82 2.05808 -0.00005 -0.00023 -0.00007 -0.00030 2.05779 A83 2.15079 0.00025 0.00020 0.00035 0.00055 2.15134 A84 3.13951 0.00016 -0.00008 0.00357 0.00349 3.14301 A85 3.14393 -0.00015 -0.00089 -0.00192 -0.00281 3.14112 D1 0.00205 -0.00006 -0.00126 -0.00002 -0.00128 0.00077 D2 3.13066 -0.00002 -0.00048 0.00071 0.00023 3.13089 D3 0.00404 0.00007 0.00123 0.00011 0.00134 0.00538 D4 -3.12061 0.00004 0.00155 0.00012 0.00167 -3.11894 D5 1.25547 -0.00016 -0.00870 -0.00111 -0.00980 1.24567 D6 -0.83925 -0.00015 -0.00915 -0.00062 -0.00977 -0.84902 D7 -2.92206 -0.00004 -0.00841 -0.00140 -0.00981 -2.93187 D8 0.00735 -0.00004 -0.00020 -0.00035 -0.00055 0.00679 D9 3.07555 0.00002 -0.00013 -0.00004 -0.00017 3.07538 D10 -0.00895 0.00003 0.00010 0.00033 0.00042 -0.00853 D11 -3.14086 0.00006 0.00092 0.00072 0.00164 -3.13922 D12 -3.07137 -0.00000 0.00014 -0.00002 0.00011 -3.07126 D13 0.07991 0.00003 0.00096 0.00037 0.00133 0.08124 D14 -1.34934 0.00008 -0.00537 -0.00050 -0.00588 -1.35522 D15 2.79639 -0.00003 -0.00673 -0.00066 -0.00739 2.78900 D16 0.74861 -0.00001 -0.00639 -0.00059 -0.00698 0.74163 D17 1.70450 0.00010 -0.00535 -0.00019 -0.00555 1.69896 D18 -0.43295 -0.00002 -0.00671 -0.00035 -0.00706 -0.44001 D19 -2.48074 0.00001 -0.00637 -0.00028 -0.00665 -2.48739 D20 -0.00366 0.00004 0.00024 0.00029 0.00054 -0.00313 D21 3.13033 -0.00000 0.00018 -0.00018 0.00000 3.13033 D22 -0.00143 -0.00003 -0.00019 -0.00012 -0.00030 -0.00174 D23 -3.13528 0.00002 -0.00013 0.00037 0.00024 -3.13504 D24 0.00613 0.00000 0.00004 -0.00012 -0.00008 0.00606 D25 3.13751 -0.00003 -0.00083 -0.00055 -0.00138 3.13614 D26 -0.00756 0.00004 0.00091 -0.00007 0.00084 -0.00672 D27 -3.13624 0.00000 0.00016 -0.00080 -0.00064 -3.13688 D28 0.01087 0.00001 0.00007 0.00017 0.00024 0.01111 D29 -3.13893 -0.00002 -0.00069 -0.00011 -0.00081 -3.13974 D30 1.25786 -0.00015 -0.00883 0.00038 -0.00845 1.24941 D31 -2.91346 -0.00013 -0.00866 0.00015 -0.00851 -2.92196 D32 -0.80246 -0.00027 -0.00861 -0.00018 -0.00879 -0.81125 D33 -2.92020 0.00010 -0.00678 0.00100 -0.00578 -2.92598 D34 -0.80833 0.00012 -0.00661 0.00077 -0.00584 -0.81417 D35 1.30266 -0.00003 -0.00657 0.00044 -0.00613 1.29654 D36 -0.83492 0.00000 -0.00713 0.00055 -0.00658 -0.84150 D37 1.27695 0.00002 -0.00696 0.00032 -0.00664 1.27031 D38 -2.89524 -0.00012 -0.00692 -0.00001 -0.00692 -2.90217 D39 -0.98118 -0.00016 -0.00056 -0.00071 -0.00127 -0.98246 D40 1.14233 0.00000 -0.00009 -0.00023 -0.00032 1.14201 D41 -3.07717 -0.00004 -0.00037 -0.00027 -0.00064 -3.07781 D42 -3.08316 -0.00006 -0.00105 -0.00038 -0.00143 -3.08458 D43 -0.95965 0.00010 -0.00057 0.00010 -0.00047 -0.96012 D44 1.10404 0.00005 -0.00085 0.00006 -0.00079 1.10325 D45 1.07288 -0.00009 -0.00146 0.00043 -0.00103 1.07185 D46 -3.08679 0.00007 -0.00099 0.00091 -0.00007 -3.08687 D47 -1.02311 0.00002 -0.00127 0.00087 -0.00040 -1.02350 D48 0.09146 -0.00006 -0.00438 -0.00002 -0.00439 0.08707 D49 -3.05491 -0.00015 -0.00551 -0.00086 -0.00637 -3.06128 D50 2.17928 -0.00008 -0.00410 0.00002 -0.00409 2.17519 D51 -0.96709 -0.00017 -0.00523 -0.00083 -0.00606 -0.97315 D52 -2.00084 -0.00011 -0.00372 -0.00067 -0.00439 -2.00523 D53 1.13597 -0.00020 -0.00485 -0.00151 -0.00636 1.12961 D54 1.01585 0.00004 0.00079 0.00084 0.00162 1.01747 D55 3.10993 0.00002 0.00098 0.00064 0.00162 3.11154 D56 -1.07731 0.00000 0.00080 0.00041 0.00121 -1.07609 D57 -1.10969 0.00003 0.00067 0.00069 0.00136 -1.10833 D58 0.98439 0.00001 0.00086 0.00049 0.00136 0.98575 D59 3.08034 -0.00001 0.00069 0.00026 0.00095 3.08129 D60 3.09128 0.00002 0.00083 0.00084 0.00167 3.09295 D61 -1.09783 -0.00000 0.00102 0.00065 0.00167 -1.09616 D62 0.99813 -0.00002 0.00085 0.00041 0.00126 0.99939 D63 2.30237 -0.00000 0.00303 -0.00062 0.00241 2.30477 D64 -0.85337 0.00004 0.00387 0.00018 0.00404 -0.84933 D65 -1.83981 -0.00009 0.00292 -0.00066 0.00226 -1.83755 D66 1.28764 -0.00004 0.00376 0.00013 0.00389 1.29153 D67 0.25122 -0.00007 0.00290 -0.00094 0.00197 0.25319 D68 -2.90452 -0.00002 0.00374 -0.00014 0.00360 -2.90092 D69 -0.00914 -0.00006 -0.00101 -0.00018 -0.00119 -0.01034 D70 3.14134 -0.00002 -0.00019 0.00012 -0.00006 3.14128 D71 3.11375 -0.00003 -0.00135 -0.00020 -0.00154 3.11221 D72 -0.01894 0.00001 -0.00052 0.00011 -0.00041 -0.01935 D73 2.92534 0.00009 -0.00696 0.00179 -0.00517 2.92016 D74 -0.21496 0.00007 -0.00723 0.00163 -0.00560 -0.22056 D75 -0.22560 0.00005 -0.00782 0.00147 -0.00635 -0.23196 D76 2.91728 0.00004 -0.00809 0.00131 -0.00678 2.91050 D77 3.13673 -0.00001 -0.00086 -0.00007 -0.00093 3.13580 D78 -0.02055 0.00001 -0.00122 0.00037 -0.00085 -0.02140 D79 -0.00615 0.00000 -0.00059 0.00009 -0.00051 -0.00665 D80 3.11976 0.00003 -0.00096 0.00053 -0.00043 3.11934 D81 -3.13959 0.00001 0.00079 -0.00002 0.00076 -3.13882 D82 -0.00488 0.00000 0.00061 -0.00004 0.00057 -0.00431 D83 0.00327 -0.00001 0.00052 -0.00018 0.00034 0.00362 D84 3.13798 -0.00001 0.00035 -0.00020 0.00015 3.13813 D85 0.00500 -0.00000 0.00022 0.00004 0.00026 0.00526 D86 3.13825 0.00002 0.00009 0.00025 0.00034 3.13859 D87 -3.12109 -0.00003 0.00058 -0.00040 0.00018 -3.12091 D88 0.01217 -0.00001 0.00046 -0.00019 0.00026 0.01243 D89 3.13750 0.00002 0.00027 0.00015 0.00042 3.13792 D90 -0.00093 0.00000 0.00023 -0.00009 0.00015 -0.00078 D91 0.00421 0.00000 0.00039 -0.00005 0.00034 0.00455 D92 -3.13422 -0.00001 0.00036 -0.00029 0.00007 -3.13415 D93 -3.14033 -0.00002 -0.00033 -0.00024 -0.00058 -3.14091 D94 0.00375 -0.00001 -0.00019 -0.00006 -0.00025 0.00350 D95 -0.00190 -0.00000 -0.00030 -0.00000 -0.00031 -0.00221 D96 -3.14101 0.00001 -0.00016 0.00018 0.00002 -3.14099 D97 0.00070 0.00001 -0.00008 0.00014 0.00006 0.00076 D98 -3.13396 0.00001 0.00010 0.00016 0.00025 -3.13371 D99 3.13979 -0.00000 -0.00022 -0.00005 -0.00027 3.13952 D100 0.00514 -0.00000 -0.00005 -0.00003 -0.00008 0.00506 D101 3.13427 -0.00001 -0.00052 -0.00032 -0.00084 3.13343 D102 -0.00942 -0.00002 -0.00063 0.00013 -0.00050 -0.00992 D103 -0.00278 0.00007 0.00055 0.00048 0.00103 -0.00175 D104 3.13671 0.00006 0.00044 0.00093 0.00137 3.13809 D105 0.02701 -0.00004 0.00104 0.00047 0.00152 0.02852 D106 -3.13372 -0.00000 0.00047 -0.00006 0.00041 -3.13331 D107 -3.11922 -0.00013 -0.00005 -0.00034 -0.00039 -3.11961 D108 0.00324 -0.00009 -0.00063 -0.00087 -0.00150 0.00174 D109 -3.14133 -0.00003 -0.00015 -0.00025 -0.00040 3.14146 D110 -0.00157 -0.00000 -0.00020 0.00028 0.00008 -0.00150 D111 0.00238 -0.00002 -0.00004 -0.00071 -0.00075 0.00163 D112 -3.14105 0.00001 -0.00009 -0.00018 -0.00027 -3.14132 D113 -3.13790 -0.00003 -0.00017 -0.00014 -0.00031 -3.13821 D114 -0.00181 0.00003 0.00003 0.00046 0.00049 -0.00132 D115 0.00553 -0.00005 -0.00012 -0.00066 -0.00078 0.00475 D116 -3.14157 0.00000 0.00009 -0.00007 0.00001 -3.14155 D117 -0.00499 0.00004 0.00006 0.00028 0.00034 -0.00465 D118 3.13326 0.00006 0.00015 0.00053 0.00068 3.13394 D119 -3.14101 -0.00002 -0.00014 -0.00032 -0.00046 -3.14147 D120 -0.00276 0.00001 -0.00005 -0.00007 -0.00012 -0.00288 D121 3.12332 0.00007 -0.00025 -0.00004 -0.00028 3.12304 D122 0.00070 0.00003 0.00032 0.00049 0.00081 0.00152 D123 -0.01500 0.00005 -0.00033 -0.00028 -0.00062 -0.01562 D124 -3.13762 0.00001 0.00023 0.00025 0.00048 -3.13714 Item Value Threshold Converged? Maximum Force 0.001033 0.000002 NO RMS Force 0.000188 0.000001 NO Maximum Displacement 0.059104 0.000006 NO RMS Displacement 0.010083 0.000004 NO Predicted change in Energy=-1.437207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904559 8.092744 6.703155 2 9 0 -1.698707 11.030612 3.031286 3 9 0 2.325274 9.169447 -0.070078 4 8 0 1.179918 8.322011 4.496699 5 7 0 1.074624 11.292679 4.983422 6 7 0 2.358613 11.082972 5.338676 7 7 0 2.152491 13.029856 4.210277 8 7 0 -0.478211 7.328649 6.511933 9 7 0 3.576150 4.007105 12.024965 10 6 0 2.960524 12.151960 4.854260 11 6 0 0.972697 12.449342 4.309524 12 6 0 0.043483 10.317668 5.241767 13 6 0 0.064112 9.137101 4.241271 14 6 0 -1.255877 8.320717 4.396078 15 6 0 -1.258415 7.091144 3.486996 16 6 0 -1.426752 7.894831 5.823672 17 6 0 -2.171823 7.364573 8.068575 18 6 0 -0.876144 7.025125 7.793854 19 6 0 2.819446 4.518769 11.311094 20 6 0 0.070513 6.383398 8.710941 21 6 0 -0.194564 6.295860 10.081386 22 6 0 0.700283 5.683295 10.936914 23 6 0 1.889309 5.148798 10.430737 24 6 0 2.167891 5.234775 9.064060 25 6 0 1.263192 5.846987 8.216809 26 6 0 0.194114 9.631372 2.813328 27 6 0 1.223940 9.173290 1.998230 28 6 0 1.320658 9.627772 0.696319 29 6 0 0.426366 10.530961 0.153667 30 6 0 -0.603190 10.998104 0.958980 31 6 0 -0.697195 10.542376 2.258533 32 1 0 4.019780 12.306051 4.976926 33 1 0 0.034319 12.818293 3.930240 34 1 0 0.994176 7.859314 5.331894 35 1 0 -2.083222 8.976245 4.125157 36 1 0 -2.729620 7.214492 8.976542 37 1 0 -1.100750 6.722007 10.487745 38 1 0 0.489474 5.622218 11.994516 39 1 0 3.086533 4.820908 8.674565 40 1 0 1.471696 5.908793 7.159168 41 1 0 1.941118 8.468261 2.386714 42 1 0 0.537323 10.860894 -0.868256 43 1 0 -1.328302 11.709917 0.593460 44 1 0 -0.911925 10.833722 5.208593 45 1 0 0.195449 9.925285 6.244419 46 1 0 -0.405479 6.456478 3.719948 47 1 0 -2.171853 6.516487 3.628953 48 1 0 -1.196238 7.389354 2.442045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.854664 0.000000 3 F 8.624796 5.410621 0.000000 4 O 4.648006 4.215499 4.783872 0.000000 5 N 5.388038 3.401599 5.622286 3.012118 0.000000 6 N 6.205178 4.667830 5.737361 3.117876 1.348633 7 N 7.494215 4.496523 5.766632 4.815780 2.185711 8 N 2.550994 5.225806 7.387214 2.792369 4.523403 9 N 9.328113 12.571397 13.210016 9.001952 10.436501 10 C 7.368503 5.127289 5.792066 4.238740 2.076456 11 C 6.304167 3.283761 5.636319 4.136767 1.342534 12 C 3.972013 2.903402 5.894123 2.414386 1.442443 13 C 3.995567 2.856043 4.868431 1.405217 2.493680 14 C 2.844772 3.066315 5.787187 2.437872 3.822141 15 C 3.749222 3.990105 5.460306 2.912044 5.033414 16 C 1.731061 4.207672 7.102016 2.956023 4.302124 17 C 1.712165 6.248037 9.472018 4.990907 5.957148 18 C 2.538484 6.277149 8.757204 4.096406 5.469557 19 C 8.171331 11.461808 12.304637 7.974252 9.432376 20 C 3.975440 7.548855 9.484319 4.769574 6.245293 21 C 4.688850 8.624629 10.847087 6.097805 7.250399 22 C 6.060120 9.841133 11.659662 6.976335 8.188370 23 C 6.748545 10.110463 11.252679 6.766485 8.251317 24 C 6.282643 9.216109 9.946803 5.600706 7.385462 25 C 4.970384 7.907747 8.991064 4.468993 6.336080 26 C 5.205757 2.363927 3.615141 2.349462 2.871332 27 C 6.352038 3.613684 2.343256 2.639879 3.664079 28 C 7.502722 4.066521 1.344128 4.020909 4.605616 29 C 7.741818 3.611963 2.347261 4.930438 4.932239 30 C 6.836151 2.344284 3.602617 4.780837 4.370122 31 C 5.534240 1.355931 4.054958 3.669190 3.335763 32 H 8.287237 6.173601 6.179149 4.916097 3.114629 33 H 6.217465 2.647131 5.879209 4.674380 2.125776 34 H 4.139442 4.754109 5.715730 0.972698 3.451942 35 H 2.846267 2.358989 6.088691 3.348753 4.009299 36 H 2.443404 7.139441 10.545859 6.048147 6.859219 37 H 4.410870 8.632521 11.366407 6.607124 7.478026 38 H 6.754366 10.694782 12.708557 7.998929 9.036148 39 H 7.105248 9.659479 9.795819 5.774727 7.717262 40 H 4.912148 7.302321 7.976368 3.605204 5.820461 41 H 6.500251 4.497715 2.583614 2.247855 3.933325 42 H 8.765584 4.498340 2.587441 5.970058 5.892135 43 H 7.273025 2.557665 4.499210 5.744941 5.021942 44 H 3.703682 2.323458 6.411992 3.345339 2.051273 45 H 3.630247 3.890218 6.706737 2.567916 2.057384 46 H 4.221645 4.803061 5.401991 2.568470 5.213052 47 H 3.531595 4.578035 6.398842 3.904775 5.931797 48 H 4.644370 3.722693 4.677664 3.276822 5.181829 6 7 8 9 10 6 N 0.000000 7 N 2.259675 0.000000 8 N 4.849643 6.687449 0.000000 9 N 9.811052 12.021073 7.606840 0.000000 10 C 1.318974 1.355851 6.151188 10.869069 0.000000 11 C 2.201565 1.318621 5.759969 11.729338 2.082458 12 C 2.440268 3.587179 3.289334 9.915377 3.467552 13 C 3.202413 4.417673 2.953052 9.961785 4.225439 14 C 4.645759 5.816140 2.462886 10.007780 5.715452 15 C 5.696165 6.886633 3.132949 10.285000 6.729095 16 C 4.972771 6.463939 1.301536 8.865635 6.189596 17 C 6.465577 8.104418 2.300597 7.743694 7.719578 18 C 5.740878 7.620463 1.376154 6.843512 7.045969 19 C 8.886558 11.104280 6.465441 1.159315 9.998811 20 C 6.220415 8.292527 2.455654 5.377640 7.516812 21 C 7.206139 9.237169 3.726675 4.820185 8.459984 22 C 7.952788 10.066207 4.865850 3.502010 9.162478 23 C 7.833501 10.043628 5.070890 2.586592 9.016034 24 C 6.936589 9.182741 4.230782 3.501046 8.136223 25 C 6.074465 8.272651 2.852088 4.820477 7.344410 26 C 3.628992 4.163701 4.408427 11.310385 4.262839 27 C 4.011602 4.541857 5.164642 11.522056 4.477176 28 C 4.974579 4.961252 6.507170 12.845909 5.133143 29 C 5.560810 5.067550 7.176392 13.907176 5.580786 30 C 5.287837 4.721518 6.657012 13.740341 5.404133 31 C 4.372355 4.256474 5.335486 12.504177 4.765235 32 H 2.094341 2.144391 6.882057 10.896980 1.077411 33 H 3.224496 2.147052 6.088023 12.478228 3.140142 34 H 3.500529 5.416108 1.960107 8.142683 4.745679 35 H 5.063677 5.863470 3.314715 10.914569 6.004677 36 H 7.354544 8.964973 3.340086 7.703437 8.587755 37 H 7.582751 9.475186 4.069724 5.622022 8.815582 38 H 8.809865 10.873505 5.822975 3.483832 9.986335 39 H 7.132423 9.390906 4.865505 3.482410 8.267704 40 H 5.556342 7.737504 2.497407 5.632151 6.819556 41 H 3.965488 4.917134 4.916228 10.745750 4.549463 42 H 6.472435 5.753665 8.244710 14.914557 6.347121 43 H 6.041811 5.190330 7.412590 14.631004 6.061671 44 H 3.282600 3.900037 3.764617 10.639946 4.105992 45 H 2.615317 4.195963 2.695905 8.936929 3.812645 46 H 5.627160 7.070568 2.925945 9.530273 6.712314 47 H 6.655904 7.839762 3.440872 10.479959 7.720183 48 H 5.888145 6.793813 4.133186 11.227094 6.766082 11 12 13 14 15 11 C 0.000000 12 C 2.505305 0.000000 13 C 3.435277 1.547630 0.000000 14 C 4.692503 2.528110 1.559749 0.000000 15 C 5.862141 3.896745 2.550283 1.529145 0.000000 16 C 5.365965 2.893155 2.503978 1.499534 2.476753 17 C 7.062107 4.649645 4.773837 3.903897 4.679738 18 C 6.706781 4.266111 4.238558 3.656178 4.324294 19 C 10.739017 8.841376 8.882751 8.881471 9.190353 20 C 7.548648 5.245415 5.249845 4.912287 5.436594 21 C 8.517173 6.297104 6.499732 6.127737 6.726830 22 C 9.475015 7.371804 7.560762 7.318818 7.830697 23 C 9.571174 7.553125 7.586000 7.508021 7.867427 24 C 8.722619 6.705135 6.550827 6.560128 6.803625 25 C 7.677393 5.506864 5.297881 5.202214 5.502504 26 C 3.284167 2.528045 1.516649 2.515032 3.002736 27 C 4.017178 3.636429 2.525419 3.553314 3.565647 28 C 4.597563 4.771607 3.792934 4.694160 4.568805 29 C 4.609751 5.106942 4.333887 5.070815 5.077589 30 C 3.976891 4.384456 3.831718 4.405456 4.699417 31 C 3.260617 3.082010 2.546691 3.133208 3.706089 32 H 3.122607 4.453622 5.121596 6.637231 7.567991 33 H 1.077281 2.823706 3.694429 4.702106 5.887942 34 H 4.702560 2.637318 1.920213 2.480199 3.011296 35 H 4.629799 2.751202 2.156479 1.089778 2.154336 36 H 7.930439 5.591810 5.824445 4.937237 5.684609 37 H 8.675942 6.462068 6.797648 6.299869 7.012247 38 H 10.290881 8.236855 8.523388 8.250116 8.808561 39 H 9.039629 7.159512 6.886119 7.029270 7.137465 40 H 7.151801 5.015416 4.573553 4.570743 4.726130 41 H 4.525930 3.895209 2.722109 3.778900 3.652955 42 H 5.433426 6.153971 5.413192 6.114022 6.033565 43 H 4.432886 5.042511 4.675973 5.094293 5.450734 44 H 2.640143 1.086378 2.183320 2.663396 4.134107 45 H 3.273958 1.087368 2.156638 2.845585 4.213011 46 H 6.177491 4.174481 2.770926 2.157711 1.088378 47 H 6.749085 4.685922 3.498870 2.163964 1.088463 48 H 5.813367 4.236789 2.807189 2.165465 1.088447 16 17 18 19 20 16 C 0.000000 17 C 2.424025 0.000000 18 C 2.222876 1.367289 0.000000 19 C 7.716204 6.597371 5.684205 0.000000 20 C 3.586440 2.530495 1.465954 4.218326 0.000000 21 C 4.712019 3.017136 2.495833 3.708705 1.398588 22 C 5.963255 4.393524 3.763569 2.446832 2.416963 23 C 6.305712 5.194444 4.256933 1.427278 2.791049 24 C 5.522452 4.935599 3.752989 2.446702 2.417234 25 C 4.142049 3.758240 2.478640 3.709541 1.397994 26 C 3.834704 6.193034 5.722204 10.258807 6.733977 27 C 4.826451 7.186916 6.527957 10.532789 7.360325 28 C 6.069687 8.465794 7.872403 11.875258 8.736303 29 C 6.521670 8.911923 8.506461 12.898119 9.516084 30 C 5.828704 8.136923 7.910409 12.683158 9.046673 31 C 4.500218 6.784509 6.560706 11.428013 7.714923 32 H 7.059785 8.503673 7.732616 10.109612 8.038495 33 H 5.473600 7.192771 7.022625 11.450592 8.016501 34 H 2.470628 4.213994 3.202377 7.088137 3.801242 35 H 2.117867 4.260973 4.327037 9.774608 5.691296 36 H 3.478637 1.076134 2.206804 6.596150 2.932917 37 H 4.820308 2.722585 2.720179 4.571663 2.154888 38 H 6.849526 5.052851 4.634503 2.667103 3.396585 39 H 6.160059 5.872628 4.619202 2.667192 3.396921 40 H 3.758842 4.027598 2.676075 4.581167 2.143960 41 H 4.846035 7.100561 6.265523 9.798700 6.916767 42 H 7.578721 9.971494 9.578265 13.920029 10.584276 43 H 6.474542 8.687399 8.602174 13.556700 9.809281 44 H 3.046383 4.669244 4.603289 9.541609 5.747783 45 H 2.632738 3.935578 3.458322 7.860469 4.317905 46 H 2.745453 4.780708 4.140241 8.472330 5.014172 47 H 2.696627 4.519900 4.391352 9.376526 5.556304 48 H 3.426958 5.710536 5.373730 10.150173 6.474230 21 22 23 24 25 21 C 0.000000 22 C 1.381273 0.000000 23 C 2.404230 1.398458 0.000000 24 C 2.782453 2.421286 1.397428 0.000000 25 C 2.408981 2.782559 2.404364 1.382432 0.000000 26 C 8.006334 9.046335 8.999560 7.892877 6.682971 27 C 8.696503 9.610117 9.367306 8.144255 7.052414 28 C 10.073581 10.991522 10.730493 9.488695 8.417565 29 C 10.811163 11.825959 11.692991 10.510832 9.362379 30 C 10.271143 11.380044 11.407941 10.324107 9.093595 31 C 8.915300 10.043800 10.127468 9.093654 7.835231 32 H 8.940839 9.507966 9.247120 8.374790 7.734024 33 H 8.968340 10.022235 10.223434 9.403084 8.275501 34 H 5.139568 6.019774 5.843488 4.711143 3.527685 35 H 6.799129 8.061728 8.377988 7.514208 6.142667 36 H 2.913945 4.236963 5.264625 5.283233 4.288335 37 H 1.080695 2.127062 3.379155 3.862997 3.392791 38 H 2.140506 1.080135 2.151527 3.399230 3.862672 39 H 3.862671 3.399430 2.150581 1.080230 2.141717 40 H 3.386090 3.862291 3.384547 2.137195 1.079768 41 H 8.275775 9.077535 8.702174 7.422521 6.428116 42 H 11.885699 12.891707 12.732758 11.530952 10.402141 43 H 10.982628 12.141762 12.254522 11.220601 9.960183 44 H 6.697082 7.870183 8.211946 7.463116 6.216754 45 H 5.295956 6.345774 6.573374 5.817369 4.654343 46 H 6.366960 7.342011 7.211849 6.055933 4.835049 47 H 6.752203 7.896180 8.039146 7.072238 5.770284 48 H 7.781941 8.869623 8.852111 7.733734 6.463403 26 27 28 29 30 26 C 0.000000 27 C 1.390958 0.000000 28 C 2.398091 1.382347 0.000000 29 C 2.817268 2.425244 1.382020 0.000000 30 C 2.437675 2.783593 2.376550 1.388069 0.000000 31 C 1.390021 2.373376 2.710857 2.385997 1.380349 32 H 5.144977 5.148159 5.725560 6.271155 6.263104 33 H 3.380754 4.293473 4.721476 4.432617 3.542301 34 H 3.181740 3.590633 4.972182 5.854413 5.614799 35 H 2.708570 3.936999 4.875225 4.948526 4.037708 36 H 7.237040 8.256171 9.528419 9.939937 9.116948 37 H 8.308896 9.137003 10.496605 11.119055 10.456096 38 H 10.022713 10.633686 12.016014 12.818168 12.323844 39 H 8.115463 8.184493 9.480330 10.596551 10.549979 40 H 5.863116 6.111759 7.458018 8.457789 8.285443 41 H 2.141692 1.078114 2.141698 3.396424 3.861610 42 H 3.896610 3.396497 2.140583 1.079580 2.158329 43 H 3.400870 3.862874 3.370890 2.159217 1.079848 44 H 2.899356 4.198260 5.176810 5.237840 4.263983 45 H 3.443657 4.433217 5.668865 6.125147 5.452031 46 H 3.355804 3.605604 4.709457 5.478297 5.318684 47 H 3.995692 4.609693 5.520695 5.911375 5.447417 48 H 2.664127 3.039187 3.793790 4.211795 3.946425 31 32 33 34 35 31 C 0.000000 32 H 5.722767 0.000000 33 H 2.917107 4.152330 0.000000 34 H 4.416459 5.390153 5.241893 0.000000 35 H 2.803235 7.004267 4.391277 3.489145 0.000000 36 H 7.767703 9.352824 8.031632 5.250325 5.201686 37 H 9.081740 9.368592 9.025185 5.680227 6.821244 38 H 10.972944 10.314226 10.817727 7.046265 8.932809 39 H 9.392404 8.400646 9.786869 4.978284 8.043028 40 H 7.084518 7.223560 7.761007 2.715048 5.590342 41 H 3.358434 5.075299 4.994110 3.153031 4.413111 42 H 3.376729 6.955727 5.206725 6.903626 5.945867 43 H 2.129299 6.940615 3.770853 6.532520 4.529432 44 H 2.972179 5.152004 2.543243 3.534902 2.448672 45 H 4.130969 4.679754 3.708219 2.395601 3.253351 46 H 4.349183 7.441802 6.380466 2.554477 3.054217 47 H 4.501161 8.583263 6.683617 3.837569 2.510873 48 H 3.197542 7.603050 5.762151 3.656501 2.477464 36 37 38 39 40 36 H 0.000000 37 H 2.275850 0.000000 38 H 4.691062 2.451266 0.000000 39 H 6.296671 4.943191 4.290558 0.000000 40 H 4.760121 4.284649 4.942416 2.467310 0.000000 41 H 8.173957 8.827745 10.125073 7.358820 5.435766 42 H 10.994963 12.197230 13.888733 11.577794 9.478179 43 H 9.615020 11.082775 13.051761 11.500151 9.197910 44 H 5.531752 6.694125 8.670205 8.009654 5.808728 45 H 4.834142 5.472380 7.187938 6.349696 4.312514 46 H 5.797241 6.808596 8.364533 6.278333 3.956258 47 H 5.421718 6.944964 8.824116 7.482232 5.109516 48 H 6.714275 8.073893 9.859720 7.986446 5.617933 41 42 43 44 45 41 H 0.000000 42 H 4.276699 0.000000 43 H 4.940971 2.517541 0.000000 44 H 4.658140 6.247331 4.715988 0.000000 45 H 4.477965 7.182088 6.118829 1.767618 0.000000 46 H 3.366200 6.429570 6.182649 4.651110 4.332054 47 H 4.719016 6.814572 6.074332 4.766676 4.905577 48 H 3.318147 5.100482 4.701274 4.426996 4.777634 46 47 48 46 H 0.000000 47 H 1.769734 0.000000 48 H 1.768782 1.767051 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387239 0.0703797 0.0657631 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4739642175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4341163664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.008561 -0.000266 -0.001144 Rot= 1.000000 -0.000039 0.000073 -0.000224 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 849. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1302 830. Error on total polarization charges = 0.01026 SCF Done: E(RPW6B95D3) = -1797.55917661 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 -0.000024024 0.000017120 0.000118052 2 9 0.000014590 0.000012348 -0.000021992 3 9 -0.000088945 0.000045003 0.000063290 4 8 -0.000125754 -0.000040859 -0.000041885 5 7 -0.000178869 -0.000241769 -0.000006745 6 7 -0.000042808 0.000195914 -0.000102905 7 7 -0.000108651 -0.000126893 0.000041336 8 7 0.000070459 -0.000079968 -0.000073671 9 7 0.000031173 -0.000067758 0.000120936 10 6 0.000333356 -0.000033887 0.000081303 11 6 0.000004317 0.000129148 -0.000090130 12 6 -0.000007937 0.000184656 0.000034250 13 6 0.000298002 -0.000155677 0.000114641 14 6 -0.000254878 -0.000046455 0.000007033 15 6 0.000010770 0.000014562 -0.000031284 16 6 0.000094246 -0.000035287 0.000033540 17 6 0.000002419 0.000041404 0.000061819 18 6 -0.000100519 0.000062688 -0.000030013 19 6 -0.000076545 0.000119806 -0.000260246 20 6 -0.000086017 0.000066061 -0.000033375 21 6 -0.000055479 -0.000026252 0.000159146 22 6 -0.000187365 0.000092611 0.000070144 23 6 0.000076843 -0.000072431 0.000056372 24 6 0.000041207 -0.000006393 -0.000135479 25 6 0.000209940 -0.000053375 -0.000027667 26 6 -0.000007345 0.000127083 0.000050795 27 6 0.000001695 0.000030501 -0.000004058 28 6 0.000208982 -0.000126419 -0.000190448 29 6 -0.000114261 0.000091588 0.000093676 30 6 0.000002033 0.000047730 -0.000045748 31 6 0.000010625 -0.000114507 -0.000053041 32 1 0.000028053 -0.000003077 0.000004084 33 1 0.000024033 0.000007534 0.000076496 34 1 0.000007192 0.000101357 -0.000048933 35 1 0.000006196 -0.000116987 0.000023755 36 1 -0.000033994 0.000016485 0.000008072 37 1 0.000023002 -0.000059569 0.000038978 38 1 -0.000051301 0.000016895 0.000008263 39 1 0.000016535 -0.000006291 -0.000055912 40 1 0.000026249 -0.000029131 0.000022156 41 1 -0.000017845 -0.000007883 0.000008592 42 1 0.000009603 -0.000002847 -0.000024686 43 1 0.000007188 -0.000005096 -0.000002433 44 1 0.000008544 -0.000073933 0.000027788 45 1 -0.000044507 0.000040226 -0.000007067 46 1 -0.000000979 0.000002394 0.000008980 47 1 0.000043644 0.000066399 0.000000084 48 1 -0.000002874 0.000003234 -0.000045864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333356 RMS 0.000089701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213147 RMS 0.000056922 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= -1.72D-05 DEPred=-1.44D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 3.5676D-01 1.1688D-01 Trust test= 1.20D+00 RLast= 3.90D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00285 0.00311 0.00386 0.00755 0.01009 Eigenvalues --- 0.01054 0.01235 0.01340 0.01645 0.01732 Eigenvalues --- 0.01743 0.01811 0.01846 0.01976 0.02063 Eigenvalues --- 0.02117 0.02123 0.02184 0.02192 0.02222 Eigenvalues --- 0.02226 0.02227 0.02244 0.02256 0.02262 Eigenvalues --- 0.02265 0.02281 0.02292 0.02297 0.02300 Eigenvalues --- 0.02316 0.02317 0.02389 0.02491 0.02545 Eigenvalues --- 0.02578 0.02672 0.03691 0.04515 0.04978 Eigenvalues --- 0.05089 0.05443 0.05595 0.05637 0.05697 Eigenvalues --- 0.05943 0.07084 0.08060 0.09615 0.12807 Eigenvalues --- 0.15801 0.15848 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16018 0.16057 0.16142 0.17239 Eigenvalues --- 0.18820 0.19209 0.21099 0.21996 0.22380 Eigenvalues --- 0.22498 0.22953 0.23374 0.23532 0.23729 Eigenvalues --- 0.23923 0.24473 0.24577 0.24874 0.24997 Eigenvalues --- 0.24998 0.25000 0.25031 0.25663 0.25938 Eigenvalues --- 0.26760 0.28772 0.29513 0.30187 0.30873 Eigenvalues --- 0.31141 0.33502 0.34852 0.34930 0.34979 Eigenvalues --- 0.35041 0.35096 0.35245 0.35305 0.35837 Eigenvalues --- 0.35948 0.35950 0.35995 0.36009 0.36039 Eigenvalues --- 0.36219 0.36274 0.36359 0.36476 0.37492 Eigenvalues --- 0.38880 0.39571 0.41333 0.42178 0.42918 Eigenvalues --- 0.43520 0.44093 0.44654 0.46076 0.46742 Eigenvalues --- 0.47177 0.47313 0.47475 0.47820 0.47956 Eigenvalues --- 0.48408 0.48854 0.49096 0.50107 0.52802 Eigenvalues --- 0.53104 0.53731 0.54539 0.56543 0.60260 Eigenvalues --- 0.64317 0.67170 1.28646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.17934477D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37218 0.43391 0.37740 0.08093 -0.27782 RFO-DIIS coefs: 0.03390 -0.03428 0.01378 Iteration 1 RMS(Cart)= 0.00639162 RMS(Int)= 0.00001278 Iteration 2 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27123 0.00011 -0.00061 0.00078 0.00017 3.27140 R2 3.23552 -0.00007 0.00056 -0.00065 -0.00009 3.23543 R3 2.56234 -0.00002 0.00060 -0.00049 0.00011 2.56245 R4 2.54003 -0.00012 -0.00054 0.00014 -0.00041 2.53963 R5 2.65548 -0.00015 -0.00045 -0.00008 -0.00053 2.65495 R6 1.83813 -0.00009 -0.00020 -0.00002 -0.00022 1.83791 R7 2.54855 0.00010 -0.00066 0.00078 0.00013 2.54868 R8 2.53702 0.00006 0.00073 -0.00049 0.00024 2.53726 R9 2.72582 -0.00002 -0.00073 0.00039 -0.00034 2.72548 R10 2.49250 -0.00004 0.00004 -0.00005 -0.00002 2.49248 R11 2.56219 0.00006 -0.00034 0.00034 -0.00000 2.56219 R12 2.49183 0.00003 -0.00109 0.00097 -0.00012 2.49171 R13 2.45955 -0.00002 -0.00007 0.00004 -0.00002 2.45953 R14 2.60055 0.00006 -0.00034 0.00040 0.00006 2.60061 R15 2.19079 0.00013 -0.00031 0.00034 0.00002 2.19081 R16 2.03601 0.00002 -0.00024 0.00029 0.00005 2.03606 R17 2.03577 -0.00004 0.00004 -0.00012 -0.00007 2.03569 R18 2.92460 0.00010 -0.00030 0.00045 0.00016 2.92475 R19 2.05296 -0.00004 0.00035 -0.00036 -0.00001 2.05295 R20 2.05483 -0.00003 0.00041 -0.00041 0.00001 2.05483 R21 2.94750 0.00020 -0.00152 0.00227 0.00075 2.94825 R22 2.86605 0.00015 -0.00063 0.00108 0.00045 2.86650 R23 2.88967 -0.00002 0.00004 -0.00011 -0.00007 2.88960 R24 2.83371 0.00008 -0.00092 0.00114 0.00022 2.83393 R25 2.05938 -0.00008 0.00045 -0.00066 -0.00020 2.05918 R26 2.05674 0.00000 -0.00004 0.00004 -0.00000 2.05673 R27 2.05690 -0.00007 0.00037 -0.00053 -0.00017 2.05673 R28 2.05687 0.00004 -0.00019 0.00031 0.00012 2.05698 R29 2.58380 0.00000 0.00017 -0.00012 0.00004 2.58385 R30 2.03360 0.00002 -0.00018 0.00021 0.00003 2.03363 R31 2.77025 -0.00002 0.00025 -0.00026 -0.00001 2.77024 R32 2.69716 -0.00014 0.00069 -0.00091 -0.00021 2.69695 R33 2.64295 0.00014 -0.00059 0.00083 0.00024 2.64318 R34 2.64183 0.00021 -0.00085 0.00119 0.00035 2.64217 R35 2.61023 -0.00012 0.00027 -0.00054 -0.00027 2.60996 R36 2.04222 -0.00003 0.00017 -0.00022 -0.00005 2.04217 R37 2.64270 0.00021 -0.00082 0.00118 0.00036 2.64306 R38 2.04116 0.00002 -0.00002 0.00009 0.00006 2.04122 R39 2.64076 0.00010 -0.00057 0.00067 0.00011 2.64086 R40 2.61242 -0.00012 0.00040 -0.00062 -0.00023 2.61219 R41 2.04134 0.00004 -0.00011 0.00022 0.00011 2.04145 R42 2.04047 -0.00002 0.00005 -0.00010 -0.00005 2.04041 R43 2.62853 0.00008 -0.00048 0.00056 0.00008 2.62861 R44 2.62676 0.00000 0.00017 -0.00012 0.00005 2.62681 R45 2.61226 0.00010 -0.00020 0.00043 0.00023 2.61249 R46 2.03734 -0.00000 0.00003 -0.00005 -0.00003 2.03731 R47 2.61164 0.00008 -0.00034 0.00044 0.00011 2.61175 R48 2.62307 -0.00005 0.00023 -0.00029 -0.00006 2.62301 R49 2.04011 0.00002 -0.00011 0.00016 0.00005 2.04016 R50 2.60848 0.00002 -0.00023 0.00020 -0.00003 2.60845 R51 2.04062 -0.00001 0.00007 -0.00008 -0.00000 2.04061 A1 1.56199 0.00004 -0.00050 0.00067 0.00018 1.56217 A2 1.85497 -0.00007 0.00162 -0.00185 -0.00023 1.85474 A3 1.91609 -0.00013 0.00099 -0.00149 -0.00050 1.91560 A4 2.12740 -0.00003 -0.00061 0.00077 0.00017 2.12757 A5 2.23698 0.00016 -0.00039 0.00081 0.00042 2.23740 A6 1.78411 0.00021 -0.00226 0.00308 0.00082 1.78494 A7 1.78484 0.00016 -0.00152 0.00221 0.00069 1.78554 A8 1.95822 -0.00007 0.00050 -0.00059 -0.00009 1.95813 A9 2.01224 -0.00021 0.00251 -0.00341 -0.00090 2.01134 A10 2.12088 0.00010 -0.00135 0.00176 0.00041 2.12129 A11 2.15004 0.00011 -0.00116 0.00164 0.00048 2.15052 A12 1.92745 -0.00003 0.00027 -0.00039 -0.00012 1.92733 A13 2.13877 0.00000 0.00080 -0.00065 0.00014 2.13891 A14 2.21690 0.00003 -0.00105 0.00102 -0.00003 2.21687 A15 1.97177 -0.00005 0.00132 -0.00144 -0.00012 1.97165 A16 1.87771 0.00009 -0.00087 0.00159 0.00072 1.87843 A17 1.88511 -0.00002 0.00009 -0.00008 0.00001 1.88512 A18 1.93300 0.00000 -0.00046 0.00020 -0.00026 1.93274 A19 1.89544 0.00001 -0.00085 0.00072 -0.00013 1.89531 A20 1.89914 -0.00003 0.00080 -0.00102 -0.00022 1.89892 A21 1.91298 0.00002 -0.00022 0.00046 0.00023 1.91321 A22 1.92874 -0.00003 -0.00127 0.00090 -0.00037 1.92836 A23 1.86723 -0.00001 -0.00019 0.00010 -0.00009 1.86714 A24 1.90056 -0.00000 -0.00014 0.00028 0.00013 1.90070 A25 1.94035 -0.00001 0.00149 -0.00194 -0.00045 1.93990 A26 1.91406 0.00003 0.00032 0.00022 0.00054 1.91460 A27 1.94257 -0.00010 0.00035 -0.00100 -0.00065 1.94191 A28 1.91727 -0.00004 -0.00201 0.00181 -0.00020 1.91706 A29 1.87861 0.00008 0.00017 0.00053 0.00070 1.87931 A30 1.91497 0.00013 -0.00095 0.00141 0.00045 1.91543 A31 1.91200 -0.00003 0.00139 -0.00157 -0.00018 1.91183 A32 1.89759 -0.00004 0.00112 -0.00123 -0.00011 1.89748 A33 1.91808 -0.00001 -0.00047 0.00029 -0.00018 1.91790 A34 1.92664 -0.00004 0.00093 -0.00104 -0.00011 1.92653 A35 1.92874 0.00003 -0.00033 0.00051 0.00017 1.92891 A36 1.89851 0.00002 -0.00004 0.00014 0.00010 1.89861 A37 1.89703 -0.00000 -0.00046 0.00039 -0.00007 1.89696 A38 1.89420 0.00000 0.00037 -0.00027 0.00010 1.89430 A39 1.98584 -0.00001 0.00029 -0.00039 -0.00010 1.98574 A40 2.15136 -0.00002 0.00096 -0.00064 0.00031 2.15167 A41 2.14592 0.00003 -0.00121 0.00103 -0.00019 2.14573 A42 1.92932 -0.00006 0.00059 -0.00082 -0.00024 1.92909 A43 2.10638 0.00000 -0.00031 0.00012 -0.00019 2.10619 A44 2.24732 0.00006 -0.00026 0.00069 0.00044 2.24776 A45 1.98934 0.00010 -0.00086 0.00112 0.00025 1.98959 A46 2.08584 -0.00008 0.00018 -0.00057 -0.00039 2.08545 A47 2.20797 -0.00002 0.00070 -0.00055 0.00014 2.20811 A48 2.11532 -0.00001 0.00057 -0.00045 0.00011 2.11543 A49 2.09182 -0.00004 0.00018 -0.00032 -0.00013 2.09169 A50 2.07605 0.00005 -0.00075 0.00077 0.00002 2.07607 A51 2.10817 -0.00004 0.00042 -0.00049 -0.00007 2.10810 A52 2.09751 0.00008 -0.00053 0.00101 0.00049 2.09800 A53 2.07740 -0.00004 0.00009 -0.00050 -0.00041 2.07699 A54 2.08994 -0.00004 0.00061 -0.00061 0.00000 2.08994 A55 2.10029 -0.00004 0.00058 -0.00075 -0.00017 2.10011 A56 2.09293 0.00007 -0.00119 0.00136 0.00017 2.09310 A57 2.09387 -0.00003 0.00059 -0.00058 0.00001 2.09388 A58 2.09495 -0.00007 0.00068 -0.00080 -0.00012 2.09483 A59 2.09436 0.00009 -0.00127 0.00138 0.00010 2.09447 A60 2.08998 -0.00007 0.00090 -0.00102 -0.00011 2.08986 A61 2.09277 0.00008 -0.00116 0.00137 0.00021 2.09299 A62 2.10043 -0.00001 0.00026 -0.00036 -0.00010 2.10033 A63 2.10786 0.00000 0.00008 -0.00002 0.00006 2.10791 A64 2.08173 0.00004 -0.00061 0.00081 0.00019 2.08193 A65 2.09358 -0.00004 0.00054 -0.00079 -0.00025 2.09332 A66 2.10349 0.00002 -0.00115 0.00104 -0.00011 2.10338 A67 2.13460 0.00005 0.00054 -0.00028 0.00026 2.13486 A68 2.04507 -0.00007 0.00062 -0.00077 -0.00015 2.04492 A69 2.08912 0.00005 -0.00024 0.00044 0.00020 2.08932 A70 2.09060 -0.00004 -0.00017 -0.00017 -0.00034 2.09026 A71 2.10346 -0.00001 0.00041 -0.00027 0.00014 2.10360 A72 2.06825 0.00004 0.00012 0.00011 0.00024 2.06849 A73 2.07442 0.00003 -0.00015 0.00022 0.00007 2.07449 A74 2.14051 -0.00007 0.00003 -0.00033 -0.00030 2.14021 A75 2.06246 0.00003 0.00007 0.00011 0.00019 2.06265 A76 2.10006 -0.00003 -0.00025 -0.00000 -0.00025 2.09981 A77 2.12065 -0.00000 0.00018 -0.00011 0.00007 2.12072 A78 2.07786 -0.00000 0.00012 -0.00015 -0.00003 2.07783 A79 2.12177 -0.00000 0.00016 -0.00013 0.00002 2.12180 A80 2.08355 0.00001 -0.00028 0.00028 0.00000 2.08356 A81 2.07389 -0.00001 0.00061 -0.00052 0.00009 2.07399 A82 2.05779 -0.00006 0.00003 -0.00023 -0.00021 2.05758 A83 2.15134 0.00006 -0.00060 0.00070 0.00009 2.15143 A84 3.14301 -0.00014 -0.00389 -0.00557 -0.00946 3.13354 A85 3.14112 0.00003 0.00075 0.00237 0.00312 3.14424 D1 0.00077 -0.00001 -0.00138 0.00138 0.00000 0.00077 D2 3.13089 0.00002 0.00109 0.00094 0.00204 3.13293 D3 0.00538 0.00001 0.00077 -0.00080 -0.00003 0.00535 D4 -3.11894 -0.00000 -0.00006 -0.00051 -0.00058 -3.11952 D5 1.24567 -0.00003 0.00183 -0.00291 -0.00108 1.24459 D6 -0.84902 -0.00002 0.00295 -0.00410 -0.00115 -0.85017 D7 -2.93187 -0.00004 0.00338 -0.00493 -0.00154 -2.93342 D8 0.00679 -0.00001 0.00047 -0.00108 -0.00061 0.00618 D9 3.07538 0.00001 0.00036 0.00022 0.00058 3.07595 D10 -0.00853 0.00001 -0.00029 0.00089 0.00060 -0.00793 D11 -3.13922 0.00005 -0.00166 0.00313 0.00146 -3.13775 D12 -3.07126 -0.00001 -0.00017 -0.00050 -0.00067 -3.07193 D13 0.08124 0.00003 -0.00154 0.00173 0.00020 0.08144 D14 -1.35522 0.00004 0.00404 -0.00050 0.00354 -1.35167 D15 2.78900 0.00001 0.00438 -0.00094 0.00344 2.79244 D16 0.74163 0.00001 0.00385 -0.00054 0.00332 0.74494 D17 1.69896 0.00006 0.00397 0.00096 0.00492 1.70388 D18 -0.44001 0.00003 0.00431 0.00051 0.00482 -0.43519 D19 -2.48739 0.00003 0.00378 0.00092 0.00470 -2.48269 D20 -0.00313 0.00001 -0.00053 0.00098 0.00046 -0.00267 D21 3.13033 0.00000 0.00012 -0.00007 0.00004 3.13037 D22 -0.00174 -0.00001 0.00037 -0.00049 -0.00012 -0.00186 D23 -3.13504 0.00001 -0.00029 0.00059 0.00030 -3.13474 D24 0.00606 -0.00000 -0.00004 -0.00024 -0.00028 0.00577 D25 3.13614 -0.00004 0.00142 -0.00262 -0.00120 3.13494 D26 -0.00672 0.00000 0.00158 -0.00156 0.00002 -0.00670 D27 -3.13688 -0.00002 -0.00091 -0.00110 -0.00200 -3.13889 D28 0.01111 0.00001 -0.00099 0.00094 -0.00005 0.01106 D29 -3.13974 0.00001 -0.00024 0.00074 0.00050 -3.13925 D30 1.24941 -0.00006 -0.00296 -0.00297 -0.00593 1.24349 D31 -2.92196 -0.00008 -0.00475 -0.00141 -0.00616 -2.92812 D32 -0.81125 -0.00005 -0.00350 -0.00219 -0.00569 -0.81694 D33 -2.92598 0.00002 -0.00350 -0.00177 -0.00527 -2.93125 D34 -0.81417 -0.00000 -0.00528 -0.00022 -0.00550 -0.81968 D35 1.29654 0.00003 -0.00404 -0.00099 -0.00503 1.29151 D36 -0.84150 -0.00001 -0.00333 -0.00245 -0.00578 -0.84728 D37 1.27031 -0.00003 -0.00511 -0.00090 -0.00601 1.26430 D38 -2.90217 -0.00000 -0.00386 -0.00168 -0.00554 -2.90770 D39 -0.98246 -0.00003 0.00386 -0.00251 0.00135 -0.98110 D40 1.14201 0.00004 0.00151 -0.00016 0.00135 1.14336 D41 -3.07781 0.00001 0.00184 -0.00033 0.00151 -3.07630 D42 -3.08458 -0.00003 0.00502 -0.00380 0.00121 -3.08337 D43 -0.96012 0.00004 0.00266 -0.00145 0.00121 -0.95891 D44 1.10325 0.00001 0.00299 -0.00162 0.00137 1.10462 D45 1.07185 -0.00004 0.00307 -0.00172 0.00135 1.07320 D46 -3.08687 0.00003 0.00071 0.00063 0.00135 -3.08552 D47 -1.02350 0.00001 0.00104 0.00046 0.00151 -1.02199 D48 0.08707 -0.00002 -0.00428 0.00464 0.00036 0.08743 D49 -3.06128 -0.00004 -0.00305 0.00365 0.00060 -3.06068 D50 2.17519 -0.00001 -0.00382 0.00415 0.00033 2.17552 D51 -0.97315 -0.00003 -0.00259 0.00315 0.00056 -0.97259 D52 -2.00523 -0.00000 -0.00283 0.00339 0.00056 -2.00467 D53 1.12961 -0.00002 -0.00160 0.00239 0.00080 1.13040 D54 1.01747 -0.00001 -0.00374 0.00392 0.00018 1.01765 D55 3.11154 -0.00002 -0.00351 0.00362 0.00011 3.11165 D56 -1.07609 -0.00002 -0.00267 0.00294 0.00027 -1.07582 D57 -1.10833 0.00002 -0.00078 0.00134 0.00056 -1.10776 D58 0.98575 0.00002 -0.00054 0.00104 0.00050 0.98624 D59 3.08129 0.00001 0.00030 0.00036 0.00066 3.08195 D60 3.09295 0.00001 -0.00242 0.00295 0.00053 3.09348 D61 -1.09616 0.00001 -0.00218 0.00265 0.00046 -1.09570 D62 0.99939 0.00000 -0.00134 0.00197 0.00062 1.00001 D63 2.30477 0.00001 -0.00216 -0.00286 -0.00502 2.29975 D64 -0.84933 0.00004 0.00055 -0.00335 -0.00280 -0.85213 D65 -1.83755 -0.00005 -0.00368 -0.00199 -0.00567 -1.84322 D66 1.29153 -0.00003 -0.00097 -0.00249 -0.00346 1.28808 D67 0.25319 -0.00004 -0.00188 -0.00381 -0.00569 0.24750 D68 -2.90092 -0.00001 0.00084 -0.00430 -0.00347 -2.90439 D69 -0.01034 -0.00001 -0.00006 0.00011 0.00005 -0.01029 D70 3.14128 -0.00001 -0.00086 0.00033 -0.00053 3.14075 D71 3.11221 0.00000 0.00086 -0.00021 0.00064 3.11285 D72 -0.01935 0.00000 0.00005 0.00000 0.00006 -0.01930 D73 2.92016 0.00007 0.00304 0.00656 0.00960 2.92976 D74 -0.22056 0.00007 0.00336 0.00644 0.00980 -0.21076 D75 -0.23196 0.00007 0.00388 0.00634 0.01021 -0.22174 D76 2.91050 0.00007 0.00420 0.00622 0.01042 2.92092 D77 3.13580 0.00001 0.00054 0.00026 0.00080 3.13659 D78 -0.02140 0.00002 0.00007 0.00140 0.00147 -0.01993 D79 -0.00665 0.00001 0.00022 0.00038 0.00059 -0.00606 D80 3.11934 0.00002 -0.00025 0.00152 0.00126 3.12060 D81 -3.13882 -0.00001 -0.00035 -0.00044 -0.00079 -3.13962 D82 -0.00431 -0.00001 -0.00013 -0.00042 -0.00055 -0.00486 D83 0.00362 -0.00001 -0.00004 -0.00056 -0.00059 0.00302 D84 3.13813 -0.00001 0.00019 -0.00053 -0.00034 3.13778 D85 0.00526 -0.00000 -0.00026 0.00012 -0.00014 0.00512 D86 3.13859 0.00000 -0.00041 0.00050 0.00008 3.13868 D87 -3.12091 -0.00001 0.00022 -0.00103 -0.00081 -3.12172 D88 0.01243 -0.00001 0.00006 -0.00065 -0.00059 0.01184 D89 3.13792 -0.00000 -0.00008 -0.00007 -0.00015 3.13777 D90 -0.00078 -0.00001 0.00012 -0.00044 -0.00032 -0.00110 D91 0.00455 -0.00001 0.00006 -0.00044 -0.00037 0.00418 D92 -3.13415 -0.00001 0.00027 -0.00081 -0.00054 -3.13470 D93 -3.14091 0.00000 0.00026 -0.00011 0.00015 -3.14076 D94 0.00350 -0.00000 -0.00013 0.00010 -0.00003 0.00347 D95 -0.00221 0.00000 0.00006 0.00026 0.00032 -0.00189 D96 -3.14099 0.00000 -0.00034 0.00047 0.00014 -3.14085 D97 0.00076 0.00000 -0.00010 0.00024 0.00014 0.00090 D98 -3.13371 -0.00000 -0.00032 0.00021 -0.00011 -3.13382 D99 3.13952 0.00000 0.00029 0.00003 0.00032 3.13985 D100 0.00506 0.00000 0.00007 0.00000 0.00007 0.00513 D101 3.13343 -0.00000 0.00070 -0.00059 0.00010 3.13353 D102 -0.00992 -0.00000 -0.00077 0.00088 0.00011 -0.00981 D103 -0.00175 0.00001 -0.00047 0.00035 -0.00012 -0.00187 D104 3.13809 0.00001 -0.00193 0.00182 -0.00011 3.13797 D105 0.02852 0.00001 -0.00198 0.00265 0.00067 0.02920 D106 -3.13331 -0.00000 -0.00014 -0.00040 -0.00055 -3.13386 D107 -3.11961 -0.00001 -0.00080 0.00170 0.00090 -3.11871 D108 0.00174 -0.00002 0.00104 -0.00136 -0.00032 0.00142 D109 3.14146 -0.00000 0.00032 -0.00017 0.00015 -3.14158 D110 -0.00150 0.00001 -0.00037 0.00088 0.00051 -0.00099 D111 0.00163 -0.00001 0.00179 -0.00165 0.00014 0.00177 D112 -3.14132 0.00000 0.00110 -0.00060 0.00050 -3.14082 D113 -3.13821 -0.00001 -0.00001 -0.00007 -0.00008 -3.13829 D114 -0.00132 0.00001 -0.00079 0.00081 0.00002 -0.00130 D115 0.00475 -0.00001 0.00068 -0.00113 -0.00045 0.00431 D116 -3.14155 -0.00000 -0.00009 -0.00025 -0.00034 3.14129 D117 -0.00465 0.00000 -0.00013 0.00014 0.00000 -0.00465 D118 3.13394 0.00001 -0.00041 0.00039 -0.00003 3.13391 D119 -3.14147 -0.00001 0.00065 -0.00075 -0.00010 -3.14158 D120 -0.00288 -0.00000 0.00037 -0.00050 -0.00013 -0.00301 D121 3.12304 -0.00000 0.00108 -0.00191 -0.00083 3.12221 D122 0.00152 0.00001 -0.00074 0.00112 0.00038 0.00190 D123 -0.01562 -0.00001 0.00136 -0.00216 -0.00080 -0.01642 D124 -3.13714 0.00001 -0.00047 0.00088 0.00041 -3.13673 Item Value Threshold Converged? Maximum Force 0.000213 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.030333 0.000006 NO RMS Displacement 0.006392 0.000004 NO Predicted change in Energy=-5.349179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903949 8.096986 6.704404 2 9 0 -1.701286 11.030861 3.029783 3 9 0 2.322356 9.170990 -0.072806 4 8 0 1.177927 8.321891 4.493917 5 7 0 1.075469 11.288436 4.985566 6 7 0 2.358151 11.073258 5.342522 7 7 0 2.161501 13.024076 4.220544 8 7 0 -0.479841 7.326554 6.510389 9 7 0 3.572906 4.013066 12.030674 10 6 0 2.965530 12.141268 4.862821 11 6 0 0.979239 12.448054 4.315665 12 6 0 0.040381 10.316741 5.239585 13 6 0 0.061695 9.136094 4.239069 14 6 0 -1.257709 8.318103 4.394402 15 6 0 -1.257661 7.087893 3.486239 16 6 0 -1.428193 7.893554 5.822563 17 6 0 -2.170715 7.370058 8.070160 18 6 0 -0.876378 7.026848 7.793675 19 6 0 2.823170 4.524220 11.309110 20 6 0 0.070822 6.385376 8.710372 21 6 0 -0.196888 6.291233 10.079994 22 6 0 0.699017 5.679798 10.934992 23 6 0 1.891831 5.152896 10.429238 24 6 0 2.172825 5.245010 9.063398 25 6 0 1.267034 5.856027 8.216647 26 6 0 0.191266 9.631133 2.811099 27 6 0 1.221202 9.173710 1.995697 28 6 0 1.317935 9.628703 0.693835 29 6 0 0.423581 10.532373 0.151942 30 6 0 -0.606028 10.998953 0.957454 31 6 0 -0.700172 10.542260 2.256642 32 1 0 4.025143 12.290963 4.988055 33 1 0 0.042944 12.822608 3.936838 34 1 0 0.993092 7.859903 5.329571 35 1 0 -2.086155 8.971701 4.122623 36 1 0 -2.727348 7.223953 8.979506 37 1 0 -1.106183 6.710648 10.486340 38 1 0 0.486025 5.613581 11.991881 39 1 0 3.094231 4.836960 8.674130 40 1 0 1.477589 5.922564 7.159729 41 1 0 1.938422 8.468715 2.384125 42 1 0 0.534680 10.862946 -0.869786 43 1 0 -1.331064 11.711080 0.592402 44 1 0 -0.913645 10.835086 5.202660 45 1 0 0.187069 9.923748 6.242788 46 1 0 -0.403864 6.454846 3.720433 47 1 0 -2.170249 6.512017 3.628053 48 1 0 -1.195065 7.385269 2.441012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.853541 0.000000 3 F 8.625447 5.410627 0.000000 4 O 4.647424 4.215694 4.783895 0.000000 5 N 5.382892 3.406141 5.623650 3.008755 0.000000 6 N 6.196984 4.672215 5.739833 3.111764 1.348701 7 N 7.490297 4.506877 5.771048 4.811724 2.185673 8 N 2.550982 5.227661 7.388688 2.793752 4.521127 9 N 9.327229 12.573090 13.215986 9.005809 10.430808 10 C 7.361958 5.135387 5.796260 4.233114 2.077190 11 C 6.302144 3.293501 5.639308 4.134788 1.342662 12 C 3.967630 2.902860 5.894205 2.414427 1.442264 13 C 3.994079 2.856679 4.868683 1.404937 2.493506 14 C 2.845191 3.068877 5.787938 2.437671 3.823098 15 C 3.753015 3.994015 5.461009 2.910370 5.033492 16 C 1.731151 4.209144 7.103087 2.956457 4.300478 17 C 1.712117 6.247178 9.473064 4.990882 5.950304 18 C 2.538257 6.277520 8.758469 4.097037 5.464094 19 C 8.171160 11.460992 12.304117 7.973455 9.423178 20 C 3.975270 7.549171 9.485424 4.770143 6.238869 21 C 4.688660 8.627442 10.849836 6.100651 7.248732 22 C 6.059871 9.843153 11.661701 6.978356 8.184999 23 C 6.748449 10.110039 11.252705 6.766108 8.242868 24 C 6.282695 9.213540 9.945145 5.597962 7.372646 25 C 4.970501 7.905276 8.989868 4.466223 6.323580 26 C 5.204977 2.364068 3.615271 2.349360 2.873461 27 C 6.352018 3.613763 2.343342 2.639806 3.665055 28 C 7.503159 4.066743 1.343913 4.020943 4.607869 29 C 7.741984 3.611859 2.347173 4.930316 4.935637 30 C 6.835882 2.344175 3.602543 4.780766 4.374576 31 C 5.533406 1.355990 4.054921 3.669154 3.340165 32 H 8.279349 6.181802 6.184337 4.909617 3.115389 33 H 6.218931 2.659971 5.882795 4.674930 2.125940 34 H 4.139239 4.754332 5.715905 0.972581 3.446733 35 H 2.845963 2.362745 6.089033 3.348783 4.013452 36 H 2.443248 7.137545 10.546792 6.047905 6.850766 37 H 4.411001 8.638207 11.371180 6.612291 7.481595 38 H 6.754009 10.698152 12.711568 8.002071 9.035479 39 H 7.105333 9.655053 9.792268 5.769848 7.700809 40 H 4.912566 7.297698 7.973423 3.599044 5.803557 41 H 6.500120 4.497660 2.584010 2.247473 3.932304 42 H 8.766018 4.498265 2.587214 5.969928 5.895646 43 H 7.272704 2.557458 4.499115 5.744864 5.026919 44 H 3.703207 2.319504 6.408702 3.345615 2.051641 45 H 3.620020 3.887799 6.709160 2.570271 2.057239 46 H 4.225060 4.806268 5.403552 2.566359 5.210814 47 H 3.537567 4.582336 6.399219 3.903287 5.932260 48 H 4.647939 3.727365 4.677642 3.274564 5.183126 6 7 8 9 10 6 N 0.000000 7 N 2.259026 0.000000 8 N 4.843129 6.684447 0.000000 9 N 9.800679 12.007851 7.607726 0.000000 10 C 1.318965 1.355851 6.145448 10.854248 0.000000 11 C 2.201340 1.318556 5.759817 11.721668 2.082990 12 C 2.440281 3.587095 3.290409 9.916347 3.468047 13 C 3.200613 4.418815 2.954081 9.964092 4.225209 14 C 4.643733 5.819570 2.462854 10.009037 5.715921 15 C 5.692364 6.889712 3.131684 10.285733 6.728069 16 C 4.967631 6.463329 1.301525 8.866218 6.186193 17 C 6.454790 8.096638 2.300833 7.742367 7.709246 18 C 5.730948 7.613325 1.376186 6.843331 7.036154 19 C 8.871657 11.087521 6.464571 1.159326 9.979696 20 C 6.208906 8.282621 2.455395 5.377440 7.504217 21 C 7.199973 9.231810 3.727469 4.817317 8.452377 22 C 7.944674 10.057886 4.866068 3.498250 9.151991 23 C 7.819387 10.028762 5.070206 2.586469 8.998621 24 C 6.917206 9.163363 4.229340 3.504660 8.113668 25 C 6.055628 8.255292 2.850498 4.822899 7.323749 26 C 3.630870 4.168983 4.409786 11.313652 4.266952 27 C 4.012752 4.545263 5.166041 11.526644 4.479897 28 C 4.977859 4.967678 6.508778 12.850844 5.138870 29 C 5.565720 5.077644 7.177973 13.911286 5.589492 30 C 5.293458 4.733718 6.658643 13.743445 5.414129 31 C 4.376980 4.266789 5.337010 12.506849 4.773506 32 H 2.094592 2.144689 6.874427 10.877802 1.077438 33 H 3.224338 2.146942 6.091230 12.473125 3.140569 34 H 3.491304 5.409603 1.961714 8.146065 4.736925 35 H 5.065230 5.871448 3.314843 10.915599 6.009457 36 H 7.342145 8.954886 3.340412 7.701469 8.575310 37 H 7.582402 9.476145 4.071833 5.617455 8.814445 38 H 8.804936 10.868134 5.823567 3.477354 9.979086 39 H 7.108645 9.366605 4.863521 3.489171 8.239876 40 H 5.532384 7.716088 2.494867 5.635836 6.794265 41 H 3.963827 4.916656 4.917173 10.750826 4.548244 42 H 6.477813 5.764416 8.246351 14.918899 6.356565 43 H 6.048204 5.204361 7.414258 14.633606 6.073076 44 H 3.283434 3.900352 3.769369 10.643819 4.107262 45 H 2.616380 4.195221 2.694772 8.938662 3.813338 46 H 5.620465 7.070076 2.923954 9.530850 6.707701 47 H 6.652122 7.843596 3.439304 10.480106 7.719413 48 H 5.886031 6.799220 4.132169 11.227953 6.767217 11 12 13 14 15 11 C 0.000000 12 C 2.505510 0.000000 13 C 3.437562 1.547713 0.000000 14 C 4.697514 2.528621 1.560149 0.000000 15 C 5.867111 3.896741 2.550015 1.529109 0.000000 16 C 5.367489 2.892820 2.504222 1.499650 2.477212 17 C 7.057229 4.645863 4.772819 3.904301 4.682480 18 C 6.702936 4.264648 4.238411 3.656201 4.324709 19 C 10.728257 8.839477 8.881476 8.880332 9.188194 20 C 7.542859 5.244322 5.249674 4.912028 5.435987 21 C 8.515703 6.300045 6.502038 6.128580 6.725883 22 C 9.471183 7.373785 7.562245 7.319067 7.829127 23 C 9.561795 7.551534 7.585082 7.507155 7.865669 24 C 8.709160 6.700099 6.547638 6.558352 6.802143 25 C 7.665201 5.501414 5.294602 5.200548 5.501667 26 C 3.289327 2.527918 1.516888 2.516033 3.003876 27 C 4.020215 3.636437 2.525587 3.553991 3.566106 28 C 4.602294 4.771727 3.793347 4.695296 4.570222 29 C 4.616837 5.106608 4.334185 5.072296 5.080212 30 C 3.986295 4.384051 3.832113 4.407295 4.702740 31 C 3.269870 3.081757 2.547108 3.134922 3.708821 32 H 3.123190 4.454117 5.120850 6.636608 7.565409 33 H 1.077242 2.824274 3.698929 4.710799 5.897590 34 H 4.698865 2.636629 1.919729 2.480039 3.009943 35 H 4.638851 2.752979 2.157277 1.089669 2.154094 36 H 7.923473 5.586830 5.822953 4.937629 5.688099 37 H 8.680094 6.468922 6.802582 6.302268 7.011895 38 H 10.289683 8.240863 8.526093 8.250863 8.806815 39 H 9.022093 7.151930 6.881032 7.026650 7.135816 40 H 7.135760 5.006127 4.567471 4.568095 4.725898 41 H 4.526148 3.895050 2.721822 3.778776 3.651886 42 H 5.440506 6.153624 5.413514 6.115600 6.036428 43 H 4.443346 5.041959 4.676378 5.096360 5.454681 44 H 2.640348 1.086375 2.183202 2.665871 4.135928 45 H 3.273142 1.087372 2.156619 2.842888 4.210449 46 H 6.179468 4.173657 2.770346 2.157547 1.088377 47 H 6.754896 4.686133 3.498670 2.163785 1.088376 48 H 5.820113 4.236964 2.806749 2.165602 1.088509 16 17 18 19 20 16 C 0.000000 17 C 2.424269 0.000000 18 C 2.222827 1.367313 0.000000 19 C 7.715484 6.597611 5.684020 0.000000 20 C 3.586236 2.530604 1.465949 4.218147 0.000000 21 C 4.712671 3.016503 2.496015 3.708613 1.398712 22 C 5.963444 4.393131 3.763547 2.446906 2.416900 23 C 6.305175 5.194741 4.256862 1.427165 2.790983 24 C 5.521335 4.936466 3.752970 2.446571 2.417330 25 C 4.140943 3.759238 2.478698 3.709258 1.398177 26 C 3.835459 6.192668 5.722607 10.257859 6.734305 27 C 4.827318 7.187306 6.528814 10.532033 7.361049 28 C 6.070899 8.466541 7.873524 11.874575 8.737237 29 C 6.522911 8.912282 8.507331 12.897221 9.516760 30 C 5.829986 8.136812 7.911044 12.682205 9.047151 31 C 4.501272 6.783977 6.561090 11.427069 7.715227 32 H 7.054962 8.491368 7.720578 10.085771 8.022983 33 H 5.478665 7.191310 7.022192 11.443045 8.014072 34 H 2.471193 4.214315 3.203234 7.087373 3.801924 35 H 2.117808 4.260922 4.326966 9.773800 5.691139 36 H 3.478859 1.076149 2.207065 6.597262 2.933496 37 H 4.822216 2.721392 2.720889 4.571349 2.155274 38 H 6.850037 5.052067 4.634480 2.667420 3.396523 39 H 6.158452 5.873757 4.619150 2.667283 3.397044 40 H 3.757178 4.029174 2.676283 4.580755 2.144221 41 H 4.846418 7.100919 6.266204 9.797815 6.917343 42 H 7.580085 9.972064 9.579264 13.919129 10.585047 43 H 6.475919 8.687137 8.602738 13.555680 9.809681 44 H 3.049861 4.670032 4.606238 9.543561 5.750925 45 H 2.628184 3.926801 3.453723 7.859488 4.315386 46 H 2.745557 4.783253 4.140261 8.469303 5.012948 47 H 2.697251 4.524218 4.392215 9.374657 5.555933 48 H 3.427476 5.713093 5.374107 10.147659 6.473571 21 22 23 24 25 21 C 0.000000 22 C 1.381130 0.000000 23 C 2.404273 1.398648 0.000000 24 C 2.782731 2.421572 1.397484 0.000000 25 C 2.409260 2.782642 2.404230 1.382312 0.000000 26 C 8.008897 9.048121 8.999031 7.890240 6.680468 27 C 8.699168 9.612029 9.367033 8.142032 7.050486 28 C 10.076377 10.993552 10.730344 9.486685 8.415960 29 C 10.813808 11.827827 11.692619 10.508573 9.360507 30 C 10.273789 11.381907 11.407470 10.321638 9.091421 31 C 8.917923 10.045646 10.126946 9.091034 7.832773 32 H 8.930294 9.494034 9.225481 8.347752 7.709694 33 H 8.969656 10.021193 10.217344 9.393509 8.267310 34 H 5.142304 6.021634 5.843135 4.708598 3.525021 35 H 6.800331 8.062393 8.377413 7.512550 6.141037 36 H 2.912777 4.236546 5.265721 5.285353 4.290485 37 H 1.080668 2.126662 3.379045 3.863257 3.393235 38 H 2.140303 1.080170 2.151831 3.399582 3.862790 39 H 3.863007 3.399841 2.150810 1.080288 2.141597 40 H 3.386405 3.862346 3.384328 2.136911 1.079739 41 H 8.278126 9.079180 8.701763 7.420237 6.426136 42 H 11.888374 12.893596 12.732418 11.528785 10.400426 43 H 10.985240 12.143589 12.253986 11.218069 9.957956 44 H 6.704381 7.876377 8.214323 7.461940 6.215345 45 H 5.297805 6.347439 6.572184 5.812887 4.648527 46 H 6.365032 7.339408 7.209255 6.053950 4.833883 47 H 6.750588 7.894088 8.037650 7.071815 5.770652 48 H 7.781216 8.868138 8.850095 7.731713 6.462080 26 27 28 29 30 26 C 0.000000 27 C 1.391001 0.000000 28 C 2.398373 1.382468 0.000000 29 C 2.817325 2.425199 1.382076 0.000000 30 C 2.437746 2.783563 2.376702 1.388035 0.000000 31 C 1.390049 2.373331 2.711034 2.385934 1.380334 32 H 5.149024 5.151074 5.732096 6.281072 6.273976 33 H 3.387448 4.297764 4.726912 4.440214 3.552972 34 H 3.181648 3.590661 4.972346 5.854424 5.614822 35 H 2.709538 3.937415 4.876071 4.949826 4.039656 36 H 7.236164 8.256282 9.528876 9.939813 9.116136 37 H 8.313960 9.141904 10.501644 11.124097 10.461327 38 H 10.025686 10.636669 12.019115 12.821177 12.326938 39 H 8.110884 8.180288 9.476346 10.592345 10.545575 40 H 5.858215 6.107611 7.454444 8.454013 8.281267 41 H 2.141512 1.078100 2.141881 3.396478 3.861569 42 H 3.896693 3.396442 2.140503 1.079607 2.158361 43 H 3.400925 3.862842 3.371020 2.159198 1.079846 44 H 2.896532 4.195516 5.173471 5.233503 4.259489 45 H 3.444144 4.435062 5.670695 6.125746 5.451589 46 H 3.357062 3.606630 4.711502 5.481333 5.322013 47 H 3.996630 4.609896 5.521847 5.913930 5.450824 48 H 2.665104 3.038943 3.794837 4.214750 3.950521 31 32 33 34 35 31 C 0.000000 32 H 5.731246 0.000000 33 H 2.928356 4.152784 0.000000 34 H 4.416455 5.379988 5.241272 0.000000 35 H 2.805261 7.008170 4.404210 3.489210 0.000000 36 H 7.766434 9.338223 8.027948 5.250536 5.201448 37 H 9.087024 9.364911 9.031750 5.685069 6.824192 38 H 10.976057 10.303707 10.818970 7.049075 8.934109 39 H 9.387869 8.367552 9.773580 4.973836 8.040442 40 H 7.079865 7.194631 7.749570 2.708781 5.587622 41 H 3.358276 5.073897 4.996012 3.152769 4.412777 42 H 3.376722 6.966841 5.213993 6.903654 5.947246 43 H 2.129287 6.953200 3.782677 6.532537 4.531757 44 H 2.968221 5.153374 2.543149 3.536025 2.452236 45 H 4.130268 4.680692 3.706962 2.396476 3.251006 46 H 4.351716 7.435270 6.387085 2.552449 3.053919 47 H 4.503860 8.580717 6.694560 3.836494 2.510322 48 H 3.200859 7.602883 5.773631 3.654734 2.477625 36 37 38 39 40 36 H 0.000000 37 H 2.272049 0.000000 38 H 4.689720 2.450579 0.000000 39 H 6.299347 4.943510 4.291078 0.000000 40 H 4.763056 4.285241 4.942506 2.466876 0.000000 41 H 8.174222 8.832118 10.127696 7.354571 5.431542 42 H 10.995074 12.202279 13.891749 11.573683 9.474680 43 H 9.613919 11.088052 13.054863 11.495699 9.193761 44 H 5.531217 6.705620 8.678521 8.005729 5.803533 45 H 4.824142 5.477613 7.191592 6.343377 4.302986 46 H 5.800686 6.807069 8.361608 6.276412 3.956254 47 H 5.427270 6.943183 8.821372 7.482209 5.111449 48 H 6.717575 8.074052 9.858197 7.983965 5.616838 41 42 43 44 45 41 H 0.000000 42 H 4.276771 0.000000 43 H 4.940925 2.517603 0.000000 44 H 4.655979 6.242838 4.711272 0.000000 45 H 4.480361 7.182732 6.117691 1.767477 0.000000 46 H 3.365664 6.432909 6.186459 4.652244 4.329522 47 H 4.717754 6.817462 6.078624 4.769420 4.902417 48 H 3.315997 5.103688 4.706219 4.427994 4.775737 46 47 48 46 H 0.000000 47 H 1.769723 0.000000 48 H 1.768786 1.767094 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386854 0.0704183 0.0657782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4380740481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3982322463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.007175 -0.000494 0.001964 Rot= 1.000000 0.000050 -0.000102 0.000149 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= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1362 9. Error on total polarization charges = 0.01026 SCF Done: E(RPW6B95D3) = -1797.55917787 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000051234 0.000037032 0.000041769 2 9 0.000028072 -0.000079510 -0.000083625 3 9 0.000023653 -0.000010734 -0.000006641 4 8 -0.000079062 -0.000084263 0.000002997 5 7 0.000107907 0.000062043 -0.000080909 6 7 0.000027060 -0.000068104 0.000030189 7 7 -0.000051340 0.000125105 -0.000076832 8 7 0.000017875 -0.000015364 -0.000044274 9 7 0.000311466 -0.000030981 -0.000154886 10 6 -0.000138548 -0.000097337 0.000072548 11 6 0.000084366 -0.000016098 -0.000043867 12 6 -0.000031666 -0.000043741 0.000096067 13 6 0.000117751 0.000044052 0.000020731 14 6 -0.000158514 -0.000030773 -0.000017868 15 6 0.000049166 0.000015711 -0.000024174 16 6 0.000104496 -0.000009361 0.000001154 17 6 0.000020985 0.000046480 -0.000025619 18 6 -0.000018631 -0.000011832 0.000011449 19 6 -0.000623031 0.000032520 0.000378637 20 6 -0.000013572 0.000025044 -0.000043766 21 6 -0.000023468 -0.000031194 0.000017148 22 6 -0.000002169 -0.000000059 0.000139734 23 6 0.000305762 -0.000027338 -0.000286698 24 6 0.000003722 0.000007020 -0.000018632 25 6 0.000046855 0.000017735 -0.000030748 26 6 -0.000041365 0.000082348 0.000074220 27 6 -0.000007519 0.000016678 -0.000056477 28 6 0.000037171 -0.000036875 0.000019918 29 6 -0.000068266 0.000038369 0.000029331 30 6 0.000012058 0.000025335 -0.000053383 31 6 -0.000008863 0.000005801 0.000083362 32 1 -0.000009843 -0.000013575 -0.000008566 33 1 -0.000009320 0.000003455 0.000014787 34 1 0.000031623 0.000028897 0.000006152 35 1 -0.000009355 0.000015031 -0.000005439 36 1 -0.000016607 0.000016504 -0.000015714 37 1 0.000018700 -0.000040423 0.000019260 38 1 -0.000011686 0.000005419 -0.000010778 39 1 -0.000014285 0.000003942 -0.000020036 40 1 -0.000006251 -0.000014195 0.000019148 41 1 0.000003491 -0.000023836 -0.000015273 42 1 -0.000004086 0.000001843 -0.000011386 43 1 0.000009211 -0.000003134 0.000000521 44 1 0.000078258 -0.000040268 0.000050249 45 1 -0.000010771 0.000044775 0.000013365 46 1 -0.000019465 -0.000011827 -0.000003093 47 1 -0.000001535 0.000028476 -0.000004488 48 1 -0.000009196 0.000011208 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623031 RMS 0.000088393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687406 RMS 0.000055799 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= -1.26D-06 DEPred=-5.35D-06 R= 2.36D-01 Trust test= 2.36D-01 RLast= 3.28D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00168 0.00349 0.00382 0.00747 0.00917 Eigenvalues --- 0.01076 0.01225 0.01353 0.01662 0.01732 Eigenvalues --- 0.01738 0.01844 0.01893 0.01917 0.02113 Eigenvalues --- 0.02123 0.02171 0.02184 0.02192 0.02225 Eigenvalues --- 0.02227 0.02230 0.02255 0.02255 0.02262 Eigenvalues --- 0.02268 0.02281 0.02296 0.02300 0.02316 Eigenvalues --- 0.02317 0.02330 0.02400 0.02498 0.02547 Eigenvalues --- 0.02595 0.03386 0.04524 0.04764 0.04970 Eigenvalues --- 0.05359 0.05462 0.05641 0.05698 0.05920 Eigenvalues --- 0.06586 0.07077 0.08073 0.09679 0.12785 Eigenvalues --- 0.15800 0.15839 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16034 0.16083 0.16155 0.17157 Eigenvalues --- 0.18790 0.19190 0.21093 0.22011 0.22397 Eigenvalues --- 0.22547 0.22986 0.23292 0.23535 0.23777 Eigenvalues --- 0.24070 0.24407 0.24608 0.24791 0.24998 Eigenvalues --- 0.25000 0.25013 0.25183 0.25838 0.26265 Eigenvalues --- 0.26658 0.28960 0.29511 0.30132 0.30908 Eigenvalues --- 0.31135 0.33588 0.34890 0.34922 0.34976 Eigenvalues --- 0.35042 0.35078 0.35138 0.35521 0.35845 Eigenvalues --- 0.35949 0.35955 0.35996 0.36015 0.36038 Eigenvalues --- 0.36220 0.36296 0.36369 0.36478 0.37977 Eigenvalues --- 0.38824 0.39611 0.41344 0.42187 0.42921 Eigenvalues --- 0.43481 0.44107 0.44574 0.46102 0.46817 Eigenvalues --- 0.47273 0.47359 0.47469 0.47830 0.47969 Eigenvalues --- 0.48463 0.48886 0.49071 0.50081 0.53044 Eigenvalues --- 0.53129 0.53719 0.54513 0.56592 0.60250 Eigenvalues --- 0.64330 0.67323 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.67219397D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02992 1.45196 -0.68169 -0.26338 -0.55984 RFO-DIIS coefs: -0.00361 0.02610 0.07528 -0.07475 Iteration 1 RMS(Cart)= 0.00464085 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27140 0.00003 0.00009 -0.00008 0.00001 3.27141 R2 3.23543 -0.00004 -0.00018 0.00008 -0.00010 3.23533 R3 2.56245 -0.00010 0.00007 -0.00012 -0.00005 2.56240 R4 2.53963 0.00003 -0.00020 0.00005 -0.00015 2.53948 R5 2.65495 -0.00000 -0.00026 -0.00002 -0.00028 2.65467 R6 1.83791 -0.00001 -0.00011 0.00006 -0.00005 1.83786 R7 2.54868 -0.00008 0.00078 -0.00085 -0.00008 2.54860 R8 2.53726 0.00002 -0.00029 0.00044 0.00015 2.53741 R9 2.72548 0.00000 -0.00009 -0.00008 -0.00017 2.72532 R10 2.49248 -0.00004 0.00012 -0.00015 -0.00003 2.49245 R11 2.56219 0.00009 -0.00013 0.00018 0.00005 2.56224 R12 2.49171 -0.00008 0.00074 -0.00090 -0.00016 2.49155 R13 2.45953 0.00001 -0.00007 0.00011 0.00005 2.45957 R14 2.60061 0.00004 0.00003 0.00003 0.00007 2.60068 R15 2.19081 0.00012 0.00001 0.00005 0.00006 2.19087 R16 2.03606 -0.00002 0.00028 -0.00029 -0.00001 2.03605 R17 2.03569 0.00001 -0.00000 -0.00005 -0.00005 2.03564 R18 2.92475 0.00002 -0.00035 0.00046 0.00011 2.92487 R19 2.05295 -0.00009 -0.00007 -0.00006 -0.00013 2.05283 R20 2.05483 -0.00001 0.00006 -0.00005 0.00001 2.05485 R21 2.94825 0.00002 0.00016 0.00028 0.00044 2.94870 R22 2.86650 0.00002 0.00083 -0.00060 0.00023 2.86673 R23 2.88960 -0.00000 -0.00008 0.00003 -0.00005 2.88955 R24 2.83393 -0.00003 0.00013 -0.00005 0.00008 2.83401 R25 2.05918 0.00002 -0.00005 -0.00008 -0.00013 2.05905 R26 2.05673 -0.00000 0.00003 -0.00002 0.00000 2.05674 R27 2.05673 -0.00002 -0.00019 0.00008 -0.00011 2.05662 R28 2.05698 0.00000 0.00011 -0.00005 0.00006 2.05704 R29 2.58385 0.00002 0.00006 0.00000 0.00006 2.58391 R30 2.03363 -0.00001 0.00008 -0.00009 -0.00001 2.03362 R31 2.77024 0.00004 -0.00017 0.00025 0.00008 2.77032 R32 2.69695 -0.00006 -0.00020 0.00001 -0.00019 2.69676 R33 2.64318 0.00008 0.00024 -0.00003 0.00021 2.64339 R34 2.64217 0.00004 0.00036 -0.00012 0.00024 2.64241 R35 2.60996 -0.00000 -0.00032 0.00018 -0.00015 2.60981 R36 2.04217 -0.00002 -0.00003 -0.00005 -0.00008 2.04209 R37 2.64306 0.00002 0.00040 -0.00019 0.00021 2.64328 R38 2.04122 -0.00001 0.00008 -0.00006 0.00002 2.04125 R39 2.64086 0.00004 0.00018 -0.00010 0.00008 2.64094 R40 2.61219 0.00001 -0.00029 0.00019 -0.00010 2.61209 R41 2.04145 -0.00001 0.00013 -0.00008 0.00005 2.04150 R42 2.04041 -0.00002 -0.00002 -0.00005 -0.00007 2.04035 R43 2.62861 0.00006 0.00017 -0.00009 0.00008 2.62869 R44 2.62681 -0.00002 0.00005 0.00001 0.00006 2.62688 R45 2.61249 -0.00001 0.00028 -0.00018 0.00010 2.61258 R46 2.03731 0.00001 -0.00013 0.00014 0.00001 2.03733 R47 2.61175 0.00005 0.00004 0.00003 0.00007 2.61182 R48 2.62301 -0.00004 -0.00003 -0.00001 -0.00005 2.62296 R49 2.04016 0.00001 0.00004 -0.00000 0.00004 2.04020 R50 2.60845 0.00004 -0.00002 0.00004 0.00002 2.60847 R51 2.04061 -0.00001 0.00001 -0.00002 -0.00002 2.04060 A1 1.56217 -0.00002 0.00024 -0.00019 0.00005 1.56222 A2 1.85474 0.00003 -0.00049 0.00038 -0.00011 1.85463 A3 1.91560 0.00008 -0.00158 0.00157 -0.00002 1.91558 A4 2.12757 -0.00002 0.00149 -0.00143 0.00005 2.12762 A5 2.23740 -0.00006 0.00014 -0.00011 0.00003 2.23743 A6 1.78494 -0.00011 0.00297 -0.00297 -0.00001 1.78493 A7 1.78554 -0.00011 0.00230 -0.00231 -0.00000 1.78554 A8 1.95813 -0.00004 -0.00031 0.00026 -0.00005 1.95808 A9 2.01134 0.00012 -0.00330 0.00331 0.00002 2.01136 A10 2.12129 -0.00006 0.00170 -0.00176 -0.00006 2.12123 A11 2.15052 -0.00006 0.00159 -0.00155 0.00004 2.15056 A12 1.92733 0.00002 -0.00039 0.00040 0.00000 1.92734 A13 2.13891 -0.00002 -0.00027 0.00046 0.00019 2.13910 A14 2.21687 -0.00000 0.00066 -0.00087 -0.00021 2.21666 A15 1.97165 -0.00010 -0.00054 0.00027 -0.00027 1.97138 A16 1.87843 0.00000 0.00057 -0.00057 0.00000 1.87843 A17 1.88512 0.00004 0.00072 -0.00036 0.00037 1.88548 A18 1.93274 0.00003 -0.00058 0.00044 -0.00014 1.93261 A19 1.89531 0.00007 0.00009 0.00018 0.00027 1.89559 A20 1.89892 -0.00004 -0.00022 -0.00001 -0.00023 1.89869 A21 1.91321 -0.00000 -0.00028 0.00049 0.00021 1.91342 A22 1.92836 0.00001 -0.00035 0.00006 -0.00029 1.92807 A23 1.86714 0.00001 0.00146 -0.00166 -0.00020 1.86694 A24 1.90070 0.00002 -0.00075 0.00091 0.00016 1.90086 A25 1.93990 0.00001 -0.00062 0.00041 -0.00021 1.93969 A26 1.91460 -0.00005 0.00057 -0.00025 0.00032 1.91492 A27 1.94191 -0.00003 -0.00034 -0.00012 -0.00046 1.94146 A28 1.91706 -0.00003 -0.00073 0.00038 -0.00035 1.91671 A29 1.87931 0.00001 0.00052 -0.00003 0.00049 1.87979 A30 1.91543 0.00006 0.00026 0.00016 0.00041 1.91584 A31 1.91183 -0.00001 0.00002 -0.00013 -0.00010 1.91173 A32 1.89748 -0.00000 0.00028 -0.00027 0.00001 1.89749 A33 1.91790 0.00003 -0.00026 0.00030 0.00004 1.91794 A34 1.92653 -0.00002 -0.00024 0.00009 -0.00015 1.92638 A35 1.92891 -0.00001 0.00038 -0.00033 0.00005 1.92896 A36 1.89861 -0.00000 0.00005 -0.00001 0.00004 1.89865 A37 1.89696 0.00000 -0.00002 0.00003 0.00001 1.89697 A38 1.89430 0.00000 0.00010 -0.00008 0.00002 1.89432 A39 1.98574 0.00003 -0.00000 0.00000 -0.00000 1.98574 A40 2.15167 -0.00009 0.00072 -0.00051 0.00021 2.15188 A41 2.14573 0.00005 -0.00070 0.00051 -0.00019 2.14554 A42 1.92909 0.00004 -0.00042 0.00040 -0.00002 1.92907 A43 2.10619 -0.00005 -0.00010 -0.00023 -0.00034 2.10586 A44 2.24776 0.00001 0.00053 -0.00017 0.00036 2.24812 A45 1.98959 -0.00001 0.00050 -0.00047 0.00003 1.98962 A46 2.08545 0.00002 -0.00051 0.00033 -0.00018 2.08527 A47 2.20811 -0.00001 0.00001 0.00015 0.00015 2.20826 A48 2.11543 -0.00000 -0.00002 0.00011 0.00010 2.11553 A49 2.09169 0.00002 -0.00018 0.00016 -0.00002 2.09167 A50 2.07607 -0.00002 0.00020 -0.00028 -0.00008 2.07599 A51 2.10810 0.00003 -0.00014 0.00018 0.00004 2.10814 A52 2.09800 0.00002 0.00051 -0.00013 0.00038 2.09838 A53 2.07699 -0.00005 -0.00036 -0.00005 -0.00041 2.07658 A54 2.08994 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0.00011 2.06859 A73 2.07449 0.00002 -0.00001 0.00010 0.00008 2.07457 A74 2.14021 -0.00002 -0.00015 -0.00004 -0.00019 2.14002 A75 2.06265 0.00000 0.00007 0.00003 0.00010 2.06275 A76 2.09981 -0.00000 -0.00010 -0.00001 -0.00011 2.09970 A77 2.12072 -0.00000 0.00003 -0.00002 0.00001 2.12072 A78 2.07783 0.00000 -0.00003 0.00004 0.00001 2.07784 A79 2.12180 -0.00001 -0.00003 -0.00000 -0.00003 2.12177 A80 2.08356 0.00000 0.00006 -0.00003 0.00002 2.08358 A81 2.07399 0.00000 -0.00016 0.00031 0.00014 2.07413 A82 2.05758 -0.00003 -0.00004 -0.00014 -0.00019 2.05739 A83 2.15143 0.00002 0.00021 -0.00017 0.00004 2.15147 A84 3.13354 0.00069 0.00359 0.00383 0.00742 3.14097 A85 3.14424 -0.00018 -0.00207 0.00148 -0.00058 3.14365 D1 0.00077 -0.00001 0.00026 -0.00013 0.00013 0.00090 D2 3.13293 -0.00001 0.00220 -0.00064 0.00156 3.13449 D3 0.00535 0.00001 -0.00035 0.00012 -0.00024 0.00511 D4 -3.11952 0.00000 -0.00054 -0.00017 -0.00070 -3.12022 D5 1.24459 -0.00002 0.00081 -0.00047 0.00034 1.24493 D6 -0.85017 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0.00007 -0.00017 0.00560 D25 3.13494 -0.00002 0.00019 -0.00154 -0.00135 3.13359 D26 -0.00670 0.00001 -0.00010 0.00011 0.00001 -0.00668 D27 -3.13889 0.00001 -0.00203 0.00062 -0.00141 -3.14030 D28 0.01106 -0.00001 -0.00018 -0.00002 -0.00020 0.01086 D29 -3.13925 -0.00000 0.00009 0.00039 0.00048 -3.13876 D30 1.24349 0.00005 0.00287 -0.00063 0.00224 1.24573 D31 -2.92812 0.00008 0.00179 0.00032 0.00211 -2.92601 D32 -0.81694 0.00003 0.00162 0.00087 0.00248 -0.81446 D33 -2.93125 0.00001 0.00281 -0.00085 0.00196 -2.92929 D34 -0.81968 0.00003 0.00173 0.00010 0.00183 -0.81785 D35 1.29151 -0.00002 0.00156 0.00064 0.00220 1.29371 D36 -0.84728 0.00002 0.00225 -0.00048 0.00177 -0.84551 D37 1.26430 0.00004 0.00117 0.00047 0.00164 1.26593 D38 -2.90770 -0.00000 0.00099 0.00102 0.00201 -2.90569 D39 -0.98110 -0.00002 0.00066 0.00057 0.00123 -0.97988 D40 1.14336 0.00002 0.00027 0.00094 0.00121 1.14456 D41 -3.07630 0.00001 0.00050 0.00081 0.00131 -3.07499 D42 -3.08337 -0.00003 0.00170 -0.00066 0.00105 -3.08232 D43 -0.95891 0.00000 0.00131 -0.00028 0.00103 -0.95788 D44 1.10462 -0.00001 0.00155 -0.00041 0.00113 1.10575 D45 1.07320 -0.00003 0.00259 -0.00159 0.00100 1.07420 D46 -3.08552 0.00001 0.00219 -0.00121 0.00098 -3.08454 D47 -1.02199 -0.00000 0.00243 -0.00134 0.00109 -1.02091 D48 0.08743 -0.00003 -0.00124 -0.00019 -0.00143 0.08600 D49 -3.06068 -0.00005 -0.00157 -0.00005 -0.00162 -3.06229 D50 2.17552 -0.00002 -0.00103 -0.00039 -0.00143 2.17410 D51 -0.97259 -0.00004 -0.00136 -0.00025 -0.00161 -0.97419 D52 -2.00467 -0.00002 -0.00200 0.00085 -0.00115 -2.00582 D53 1.13040 -0.00004 -0.00232 0.00100 -0.00133 1.12908 D54 1.01765 0.00001 -0.00075 0.00132 0.00056 1.01821 D55 3.11165 0.00001 -0.00101 0.00155 0.00054 3.11219 D56 -1.07582 -0.00001 -0.00080 0.00129 0.00049 -1.07533 D57 -1.10776 0.00002 0.00021 0.00081 0.00102 -1.10674 D58 0.98624 0.00002 -0.00004 0.00104 0.00100 0.98724 D59 3.08195 0.00001 0.00017 0.00079 0.00096 3.08291 D60 3.09348 -0.00000 -0.00031 0.00112 0.00082 3.09430 D61 -1.09570 -0.00000 -0.00056 0.00136 0.00079 -1.09490 D62 1.00001 -0.00002 -0.00035 0.00110 0.00075 1.00076 D63 2.29975 -0.00000 -0.00432 0.00097 -0.00335 2.29640 D64 -0.85213 -0.00000 -0.00221 0.00042 -0.00179 -0.85392 D65 -1.84322 -0.00002 -0.00506 0.00118 -0.00388 -1.84711 D66 1.28808 -0.00001 -0.00295 0.00063 -0.00232 1.28576 D67 0.24750 0.00000 -0.00470 0.00095 -0.00375 0.24375 D68 -2.90439 0.00001 -0.00259 0.00040 -0.00219 -2.90658 D69 -0.01029 -0.00000 0.00038 -0.00008 0.00030 -0.00999 D70 3.14075 -0.00001 0.00008 -0.00053 -0.00044 3.14030 D71 3.11285 0.00000 0.00057 0.00023 0.00080 3.11366 D72 -0.01930 0.00000 0.00028 -0.00021 0.00006 -0.01924 D73 2.92976 0.00005 0.00784 0.00112 0.00897 2.93873 D74 -0.21076 0.00005 0.00782 0.00138 0.00920 -0.20156 D75 -0.22174 0.00005 0.00816 0.00159 0.00975 -0.21200 D76 2.92092 0.00005 0.00814 0.00184 0.00998 2.93090 D77 3.13659 0.00000 0.00047 0.00036 0.00083 3.13742 D78 -0.01993 0.00001 0.00113 0.00032 0.00145 -0.01849 D79 -0.00606 0.00001 0.00049 0.00010 0.00060 -0.00546 D80 3.12060 0.00001 0.00115 0.00007 0.00121 3.12181 D81 -3.13962 -0.00000 -0.00052 -0.00026 -0.00078 -3.14039 D82 -0.00486 -0.00000 -0.00036 -0.00024 -0.00060 -0.00546 D83 0.00302 -0.00000 -0.00054 -0.00001 -0.00055 0.00248 D84 3.13778 -0.00001 -0.00038 0.00001 -0.00037 3.13741 D85 0.00512 -0.00001 -0.00014 -0.00008 -0.00022 0.00490 D86 3.13868 0.00000 0.00018 -0.00013 0.00006 3.13874 D87 -3.12172 -0.00001 -0.00080 -0.00004 -0.00084 -3.12256 D88 0.01184 -0.00001 -0.00047 -0.00009 -0.00056 0.01128 D89 3.13777 0.00001 0.00016 -0.00023 -0.00007 3.13770 D90 -0.00110 0.00001 -0.00017 -0.00004 -0.00021 -0.00131 D91 0.00418 0.00000 -0.00016 -0.00018 -0.00035 0.00383 D92 -3.13470 -0.00000 -0.00049 0.00001 -0.00048 -3.13518 D93 -3.14076 -0.00001 -0.00020 0.00032 0.00012 -3.14064 D94 0.00347 -0.00000 -0.00016 0.00016 0.00000 0.00347 D95 -0.00189 -0.00000 0.00013 0.00013 0.00026 -0.00163 D96 -3.14085 0.00000 0.00017 -0.00003 0.00014 -3.14070 D97 0.00090 0.00000 0.00023 -0.00010 0.00013 0.00102 D98 -3.13382 0.00000 0.00007 -0.00012 -0.00005 -3.13387 D99 3.13985 -0.00000 0.00019 0.00005 0.00024 3.14009 D100 0.00513 0.00000 0.00003 0.00004 0.00006 0.00520 D101 3.13353 0.00000 0.00005 -0.00002 0.00003 3.13356 D102 -0.00981 -0.00000 -0.00009 0.00021 0.00012 -0.00969 D103 -0.00187 0.00002 0.00036 -0.00016 0.00020 -0.00167 D104 3.13797 0.00002 0.00022 0.00007 0.00029 3.13826 D105 0.02920 -0.00004 -0.00075 0.00064 -0.00011 0.02909 D106 -3.13386 0.00000 -0.00045 0.00026 -0.00019 -3.13405 D107 -3.11871 -0.00006 -0.00106 0.00078 -0.00029 -3.11899 D108 0.00142 -0.00001 -0.00076 0.00039 -0.00037 0.00106 D109 -3.14158 -0.00001 -0.00019 0.00018 -0.00002 3.14159 D110 -0.00099 -0.00001 0.00042 -0.00032 0.00010 -0.00088 D111 0.00177 -0.00001 -0.00005 -0.00006 -0.00011 0.00167 D112 -3.14082 -0.00001 0.00057 -0.00055 0.00001 -3.14080 D113 -3.13829 -0.00001 -0.00021 0.00008 -0.00013 -3.13842 D114 -0.00130 0.00001 0.00034 -0.00026 0.00008 -0.00122 D115 0.00431 -0.00000 -0.00083 0.00057 -0.00025 0.00405 D116 3.14129 0.00001 -0.00028 0.00024 -0.00004 3.14125 D117 -0.00465 0.00001 0.00043 -0.00034 0.00009 -0.00456 D118 3.13391 0.00002 0.00069 -0.00044 0.00024 3.13416 D119 -3.14158 -0.00000 -0.00012 -0.00000 -0.00013 3.14148 D120 -0.00301 0.00001 0.00013 -0.00010 0.00003 -0.00299 D121 3.12221 0.00004 0.00066 -0.00052 0.00015 3.12236 D122 0.00190 0.00000 0.00036 -0.00014 0.00022 0.00212 D123 -0.01642 0.00003 0.00041 -0.00042 -0.00000 -0.01642 D124 -3.13673 -0.00001 0.00011 -0.00004 0.00007 -3.13666 Item Value Threshold Converged? Maximum Force 0.000687 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.023165 0.000006 NO RMS Displacement 0.004640 0.000004 NO Predicted change in Energy=-5.719190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903011 8.103089 6.706736 2 9 0 -1.701576 11.029638 3.028850 3 9 0 2.324538 9.171360 -0.071533 4 8 0 1.177032 8.319235 4.493140 5 7 0 1.076042 11.287059 4.984082 6 7 0 2.360049 11.071074 5.335592 7 7 0 2.158909 13.024981 4.219759 8 7 0 -0.481488 7.325072 6.510430 9 7 0 3.577824 4.012262 12.024011 10 6 0 2.965464 12.140489 4.856582 11 6 0 0.977137 12.448647 4.317834 12 6 0 0.041873 10.315063 5.240181 13 6 0 0.061706 9.134708 4.239197 14 6 0 -1.258482 8.317558 4.394644 15 6 0 -1.258437 7.087128 3.486824 16 6 0 -1.429104 7.893983 5.823121 17 6 0 -2.170088 7.376085 8.072549 18 6 0 -0.877220 7.028352 7.794695 19 6 0 2.822455 4.524471 11.309049 20 6 0 0.069665 6.385836 8.711049 21 6 0 -0.201114 6.284887 10.079697 22 6 0 0.694957 5.673412 10.934367 23 6 0 1.891058 5.153027 10.429318 24 6 0 2.174978 5.251464 9.064481 25 6 0 1.268981 5.862520 8.218063 26 6 0 0.191650 9.630450 2.811376 27 6 0 1.222109 9.173406 1.996348 28 6 0 1.319671 9.628709 0.694603 29 6 0 0.425523 10.532555 0.152568 30 6 0 -0.604699 10.998664 0.957526 31 6 0 -0.699682 10.541472 2.256491 32 1 0 4.025534 12.289889 4.978182 33 1 0 0.039319 12.824864 3.944536 34 1 0 0.991829 7.856885 5.328483 35 1 0 -2.086712 8.971130 4.122417 36 1 0 -2.726004 7.233743 8.982926 37 1 0 -1.113181 6.698390 10.485783 38 1 0 0.479407 5.601961 11.990408 39 1 0 3.098781 4.848380 8.675653 40 1 0 1.481952 5.933894 7.161980 41 1 0 1.939077 8.468310 2.385079 42 1 0 0.537218 10.863444 -0.869015 43 1 0 -1.329656 11.710704 0.592169 44 1 0 -0.912357 10.833019 5.205062 45 1 0 0.190292 9.922033 6.243123 46 1 0 -0.405292 6.453540 3.721937 47 1 0 -2.171535 6.512032 3.628079 48 1 0 -1.194753 7.384142 2.441527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.851287 0.000000 3 F 8.626320 5.410652 0.000000 4 O 4.646878 4.216256 4.783213 0.000000 5 N 5.379411 3.406517 5.620869 3.009851 0.000000 6 N 6.195868 4.671143 5.731245 3.111571 1.348660 7 N 7.485527 4.505885 5.770010 4.814860 2.185673 8 N 2.551004 5.228176 7.389505 2.794370 4.522496 9 N 9.327889 12.570941 13.209436 9.001546 10.427952 10 C 7.359529 5.133795 5.789027 4.234686 2.077141 11 C 6.296529 3.294020 5.641156 4.137963 1.342742 12 C 3.964335 2.905205 5.893464 2.414536 1.442175 13 C 3.992811 2.857423 4.868690 1.404790 2.493260 14 C 2.845390 3.068730 5.789105 2.437505 3.823006 15 C 3.755614 3.993682 5.462932 2.908998 5.032990 16 C 1.731157 4.208862 7.104115 2.956624 4.300314 17 C 1.712062 6.245547 9.473687 4.990482 5.947412 18 C 2.538217 6.277191 8.759068 4.097144 5.463639 19 C 8.171216 11.460618 12.302811 7.972720 9.422726 20 C 3.975303 7.549144 9.485638 4.770225 6.238995 21 C 4.688601 8.630092 10.851641 6.103071 7.253836 22 C 6.059833 9.845290 11.662804 6.980127 8.189270 23 C 6.748598 10.109822 11.251789 6.765568 8.242644 24 C 6.283049 9.211070 9.942570 5.595022 7.367884 25 C 4.970893 7.902610 8.987771 4.463065 6.318345 26 C 5.204190 2.364175 3.615402 2.349169 2.871786 27 C 6.352161 3.613805 2.343391 2.639245 3.662707 28 C 7.503619 4.066846 1.343834 4.020442 4.605335 29 C 7.741999 3.611735 2.347196 4.929921 4.933150 30 C 6.835203 2.344030 3.602559 4.780635 4.372781 31 C 5.532184 1.355963 4.054973 3.669196 3.338989 32 H 8.277797 6.179637 6.173996 4.910736 3.115318 33 H 6.211458 2.663087 5.890596 4.679322 2.126099 34 H 4.138838 4.754903 5.715254 0.972555 3.448448 35 H 2.845794 2.362557 6.090027 3.348795 4.013602 36 H 2.442977 7.135075 10.547301 6.047327 6.846581 37 H 4.411108 8.643597 11.374991 6.616946 7.491147 38 H 6.753783 10.701677 12.713597 8.004953 9.042395 39 H 7.105722 9.650791 9.787792 5.764839 7.692578 40 H 4.913304 7.292751 7.969620 3.592427 5.793477 41 H 6.500456 4.497688 2.584144 2.246522 3.930011 42 H 8.766227 4.498129 2.587206 5.969512 5.893091 43 H 7.271744 2.557261 4.499099 5.744834 5.025510 44 H 3.697329 2.323237 6.409450 3.345368 2.051515 45 H 3.618290 3.890695 6.707711 2.570030 2.057433 46 H 4.227131 4.806391 5.406379 2.565019 5.210591 47 H 3.541842 4.581342 6.401080 3.902206 5.931811 48 H 4.650488 3.727124 4.679212 3.272442 5.182070 6 7 8 9 10 6 N 0.000000 7 N 2.259047 0.000000 8 N 4.846350 6.686392 0.000000 9 N 9.800243 12.006198 7.606070 0.000000 10 C 1.318948 1.355877 6.148571 10.854266 0.000000 11 C 2.201360 1.318471 5.760736 11.718418 2.082943 12 C 2.440205 3.587027 3.290514 9.912043 3.467955 13 C 3.199059 4.419600 2.954376 9.960214 4.224653 14 C 4.643383 5.819706 2.462782 10.006631 5.715759 15 C 5.690625 6.890105 3.130888 10.282402 6.727112 16 C 4.968830 6.463106 1.301549 8.864994 6.187021 17 C 6.454923 8.092851 2.300911 7.743891 7.708170 18 C 5.733298 7.613003 1.376221 6.843342 7.037945 19 C 8.874347 11.088598 6.464221 1.159357 9.982911 20 C 6.212168 8.283410 2.455333 5.377429 7.507236 21 C 7.209277 9.237828 3.728306 4.819289 8.461455 22 C 7.953211 10.063533 4.866541 3.501095 9.160663 23 C 7.822357 10.029857 5.069954 2.586420 9.001908 24 C 6.914241 9.159649 4.228456 3.501773 8.111100 25 C 6.052116 8.251016 2.849423 4.820731 7.320554 26 C 3.626158 4.168512 4.410315 11.309415 4.263473 27 C 4.005822 4.544864 5.166770 11.521321 4.474797 28 C 4.970068 4.966458 6.509589 12.845202 5.132226 29 C 5.558429 5.075318 7.178650 13.906199 5.582517 30 C 5.287952 4.731348 6.659218 13.739373 5.408555 31 C 4.373020 4.265417 5.337493 12.503283 4.769762 32 H 2.094538 2.144728 6.878258 10.879488 1.077430 33 H 3.224377 2.146732 6.091203 12.468395 3.140465 34 H 3.493292 5.412999 1.962265 8.142395 4.739956 35 H 5.065101 5.870987 3.314944 10.913868 6.009019 36 H 7.341396 8.949222 3.340574 7.704828 8.572962 37 H 7.596589 9.486590 4.073721 5.620227 8.828345 38 H 8.816722 10.876808 5.824311 3.482593 9.991211 39 H 7.100962 9.359229 4.862152 3.484261 8.232736 40 H 5.522442 7.707039 2.492988 5.632468 6.785093 41 H 3.956908 4.917075 4.917789 10.744806 4.543863 42 H 6.470160 5.761748 8.247062 14.913554 6.348991 43 H 6.043435 5.201616 7.414780 14.629982 6.067782 44 H 3.283649 3.899769 3.767668 10.638727 4.107117 45 H 2.617586 4.194967 2.695727 8.934172 3.813872 46 H 5.618952 7.071548 2.922510 9.526253 6.707519 47 H 6.650994 7.843554 3.438784 10.478342 7.718646 48 H 5.882661 6.799134 4.131369 11.223684 6.764815 11 12 13 14 15 11 C 0.000000 12 C 2.505519 0.000000 13 C 3.438952 1.547773 0.000000 14 C 4.697849 2.529008 1.560382 0.000000 15 C 5.868071 3.896746 2.549789 1.529084 0.000000 16 C 5.366642 2.892268 2.504142 1.499691 2.477585 17 C 7.052219 4.642486 4.771609 3.904406 4.684387 18 C 6.701253 4.262950 4.237910 3.656195 4.325106 19 C 10.727295 8.837067 8.880250 8.879784 9.187388 20 C 7.541984 5.242759 5.249173 4.911912 5.435825 21 C 8.519347 6.302561 6.503998 6.129405 6.725140 22 C 9.474278 7.375310 7.563523 7.319522 7.828170 23 C 9.560939 7.549387 7.584056 7.506740 7.865004 24 C 8.704305 6.694434 6.544377 6.557206 6.802077 25 C 7.659897 5.495336 5.291134 5.199405 5.502011 26 C 3.290690 2.527889 1.517010 2.516606 3.004575 27 C 4.022004 3.635765 2.525550 3.554945 3.567517 28 C 4.604039 4.771386 3.793502 4.696412 4.571955 29 C 4.617913 5.106690 4.334382 5.073193 5.081727 30 C 3.987019 4.384802 3.832465 4.407895 4.703704 31 C 3.270806 3.082786 2.547513 3.135243 3.709235 32 H 3.123138 4.454002 5.119883 6.636321 7.563942 33 H 1.077216 2.824501 3.701970 4.711973 5.900448 34 H 4.701691 2.636826 1.919506 2.479551 3.007978 35 H 4.638802 2.754347 2.157799 1.089600 2.153946 36 H 7.916537 5.582456 5.821337 4.937673 5.690553 37 H 8.687835 6.475401 6.807044 6.304347 7.011252 38 H 10.295302 8.244412 8.528543 8.251688 8.805497 39 H 9.014212 7.143653 6.875942 7.024811 7.135915 40 H 7.126430 4.996176 4.561246 4.566178 4.727203 41 H 4.528129 3.893775 2.721463 3.779611 3.653163 42 H 5.441488 6.153727 5.413729 6.116549 6.038068 43 H 4.443696 5.043106 4.676799 5.096795 5.455415 44 H 2.639624 1.086309 2.183107 2.665356 4.135676 45 H 3.272559 1.087379 2.156881 2.844321 4.211020 46 H 6.181222 4.173293 2.770254 2.157552 1.088378 47 H 6.755242 4.686266 3.498465 2.163611 1.088318 48 H 5.821240 4.236980 2.806205 2.165639 1.088540 16 17 18 19 20 16 C 0.000000 17 C 2.424295 0.000000 18 C 2.222836 1.367344 0.000000 19 C 7.715230 6.597888 5.683987 0.000000 20 C 3.586216 2.530765 1.465989 4.218073 0.000000 21 C 4.713342 3.015993 2.496216 3.708415 1.398824 22 C 5.963842 4.392901 3.763661 2.446774 2.416957 23 C 6.305027 5.195118 4.256929 1.427064 2.791010 24 C 5.520754 4.937362 3.753079 2.446596 2.417448 25 C 4.140320 3.760219 2.478827 3.709158 1.398303 26 C 3.835723 6.191923 5.722488 10.256833 6.734133 27 C 4.828047 7.187321 6.529109 10.530912 7.361106 28 C 6.071798 8.466807 7.873976 11.873419 8.737399 29 C 6.523562 8.912160 8.507566 12.896101 9.516801 30 C 5.830325 8.136158 7.911038 12.681269 9.047102 31 C 4.501345 6.782942 6.560887 11.426223 7.715085 32 H 7.056272 8.491544 7.723568 10.091035 8.027517 33 H 5.477128 7.184091 7.018783 11.440211 8.011345 34 H 2.471226 4.214118 3.203438 7.086844 3.802121 35 H 2.117802 4.260829 4.326994 9.773453 5.691155 36 H 3.478827 1.076146 2.207279 6.598212 2.934047 37 H 4.823865 2.720298 2.721490 4.570878 2.155573 38 H 6.850636 5.051432 4.634548 2.667416 3.396549 39 H 6.157465 5.874863 4.619194 2.667592 3.397141 40 H 3.756160 4.030688 2.676538 4.580568 2.144392 41 H 4.847125 7.101092 6.266495 9.796503 6.917319 42 H 7.580817 9.972098 9.579584 13.917978 10.585140 43 H 6.476117 8.686272 8.602644 13.554832 9.809614 44 H 3.047450 4.664200 4.602490 9.539667 5.747499 45 H 2.629036 3.924289 3.452585 7.856562 4.313919 46 H 2.745549 4.784707 4.140107 8.467818 5.012126 47 H 2.697999 4.527682 4.393464 9.374840 5.556571 48 H 3.427833 5.714872 5.374368 10.146361 6.473197 21 22 23 24 25 21 C 0.000000 22 C 1.381052 0.000000 23 C 2.404272 1.398761 0.000000 24 C 2.782883 2.421771 1.397527 0.000000 25 C 2.409409 2.782728 2.404165 1.382260 0.000000 26 C 8.010964 9.049556 8.998241 7.887359 6.677590 27 C 8.701129 9.613326 9.366212 8.139293 7.047972 28 C 10.078389 10.994881 10.729533 9.484022 8.413631 29 C 10.815879 11.829245 11.691822 10.505841 9.358037 30 C 10.276019 11.383530 11.406800 10.318896 9.088786 31 C 8.920182 10.047316 10.126321 9.088266 7.829979 32 H 8.941479 9.505085 9.230691 8.346366 7.707560 33 H 8.970469 10.021520 10.214617 9.387825 8.261316 34 H 5.144738 6.023423 5.842771 4.705927 3.521928 35 H 6.801512 8.063206 8.377204 7.511452 6.139906 36 H 2.911753 4.236240 5.266753 5.287315 4.292455 37 H 1.080628 2.126304 3.378873 3.863377 3.393513 38 H 2.140167 1.080181 2.152046 3.399832 3.862888 39 H 3.863185 3.400123 2.150987 1.080313 2.141504 40 H 3.386588 3.862397 3.384171 2.136704 1.079704 41 H 8.279789 9.080177 8.700758 7.417423 6.423618 42 H 11.890442 12.895004 12.731616 11.526097 10.398062 43 H 10.987551 12.145328 12.253392 11.215360 9.955321 44 H 6.704732 7.875908 8.210620 7.455233 6.208242 45 H 5.301069 6.349270 6.569646 5.806312 4.641509 46 H 6.363273 7.337459 7.207879 6.053557 4.834009 47 H 6.749631 7.893155 8.037935 7.073589 5.772951 48 H 7.780574 8.867127 8.849006 7.730907 6.461709 26 27 28 29 30 26 C 0.000000 27 C 1.391045 0.000000 28 C 2.398575 1.382519 0.000000 29 C 2.817401 2.425151 1.382115 0.000000 30 C 2.437814 2.783513 2.376785 1.388010 0.000000 31 C 1.390083 2.373302 2.711165 2.385928 1.380346 32 H 5.144544 5.144220 5.722990 6.271750 6.266737 33 H 3.392866 4.304367 4.734635 4.447792 3.559774 34 H 3.181454 3.590178 4.971889 5.854059 5.614707 35 H 2.710068 3.938196 4.877065 4.950664 4.040271 36 H 7.234981 8.256038 9.528885 9.939291 9.114911 37 H 8.318419 9.146026 10.505843 11.128511 10.466068 38 H 10.028268 10.638988 12.021479 12.823732 12.329808 39 H 8.106131 8.175626 9.471744 10.587688 10.540931 40 H 5.852962 6.102927 7.450165 8.449590 8.276548 41 H 2.141448 1.078107 2.141938 3.396477 3.861527 42 H 3.896789 3.396411 2.140492 1.079627 2.158358 43 H 3.400986 3.862784 3.371072 2.159151 1.079838 44 H 2.897367 4.195964 5.174606 5.235255 4.261884 45 H 3.444113 4.433981 5.669886 6.125596 5.452401 46 H 3.358306 3.608845 4.714016 5.483522 5.323521 47 H 3.997021 4.611104 5.523358 5.915107 5.451302 48 H 2.665483 3.039880 3.796334 4.216293 3.951605 31 32 33 34 35 31 C 0.000000 32 H 5.726450 0.000000 33 H 2.934195 4.152654 0.000000 34 H 4.416486 5.383084 5.244368 0.000000 35 H 2.805621 7.007571 4.404874 3.489061 0.000000 36 H 7.764792 9.337336 8.018293 5.250290 5.201130 37 H 9.091838 9.381094 9.036031 5.689545 6.826825 38 H 10.978988 10.318658 10.821278 7.051844 8.935410 39 H 9.383244 8.360994 9.765658 4.969296 8.038555 40 H 7.074823 7.185921 7.740711 2.701819 5.585616 41 H 3.358212 5.067736 5.002054 3.151943 4.413406 42 H 3.376739 6.956494 5.221623 6.903263 5.948130 43 H 2.129304 6.946267 3.788642 6.532524 4.532224 44 H 2.970573 5.153320 2.542058 3.535326 2.453133 45 H 4.131464 4.681442 3.705769 2.396636 3.253668 46 H 4.352630 7.434604 6.390696 2.549964 3.053820 47 H 4.503775 8.579631 6.696257 3.834954 2.509726 48 H 3.201260 7.599498 5.777839 3.652279 2.477804 36 37 38 39 40 36 H 0.000000 37 H 2.268563 0.000000 38 H 4.688531 2.449977 0.000000 39 H 6.301785 4.943656 4.291457 0.000000 40 H 4.765747 4.285654 4.942569 2.466513 0.000000 41 H 8.174272 8.835740 10.129607 7.349839 5.426879 42 H 10.994730 12.206675 13.894290 11.569066 9.470473 43 H 9.612376 11.092959 13.057921 11.491094 9.189074 44 H 5.524161 6.709806 8.679971 7.996883 5.793415 45 H 4.820602 5.485534 7.195686 6.333914 4.291612 46 H 5.802795 6.805195 8.359157 6.276494 3.957982 47 H 5.431638 6.941394 8.819539 7.484783 5.115727 48 H 6.719915 8.073845 9.856983 7.983036 5.616996 41 42 43 44 45 41 H 0.000000 42 H 4.276798 0.000000 43 H 4.940876 2.517563 0.000000 44 H 4.655623 6.244726 4.714154 0.000000 45 H 4.478399 7.182556 6.119057 1.767286 0.000000 46 H 3.367871 6.435248 6.187702 4.651517 4.329150 47 H 4.719026 6.818796 6.078791 4.768997 4.903548 48 H 3.316549 5.105384 4.707170 4.428502 4.776125 46 47 48 46 H 0.000000 47 H 1.769702 0.000000 48 H 1.768819 1.767084 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387066 0.0704332 0.0657856 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5668461930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5270008258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.005788 -0.000239 0.001107 Rot= 1.000000 0.000039 -0.000087 0.000129 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1708 1591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 541 175. Error on total polarization charges = 0.01026 SCF Done: E(RPW6B95D3) = -1797.55918235 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000049406 0.000054059 0.000008519 2 9 0.000064594 -0.000087421 0.000008069 3 9 0.000061314 -0.000030786 -0.000033979 4 8 -0.000027998 -0.000125289 0.000074457 5 7 0.000091328 0.000200578 -0.000042615 6 7 0.000029531 -0.000070282 0.000031460 7 7 0.000032733 0.000137121 -0.000045069 8 7 -0.000039170 0.000028691 -0.000023789 9 7 0.000077847 0.000034301 0.000029881 10 6 -0.000111809 -0.000094356 0.000031375 11 6 0.000032454 -0.000070791 0.000022896 12 6 -0.000026635 -0.000119617 0.000023759 13 6 -0.000024422 0.000102261 -0.000044738 14 6 -0.000067362 -0.000047758 -0.000044508 15 6 0.000048617 0.000011098 -0.000007154 16 6 0.000144370 0.000001300 -0.000019041 17 6 0.000015933 0.000022858 -0.000060043 18 6 0.000026022 -0.000042390 0.000038775 19 6 -0.000129419 -0.000109197 -0.000029455 20 6 0.000016610 0.000006265 -0.000021911 21 6 -0.000019151 -0.000015777 -0.000064745 22 6 0.000078222 -0.000027193 0.000034502 23 6 0.000014289 0.000053272 -0.000004403 24 6 0.000040635 -0.000029411 0.000052912 25 6 -0.000060183 0.000056856 0.000018585 26 6 -0.000077273 0.000027950 0.000021156 27 6 -0.000000314 0.000015365 -0.000071444 28 6 -0.000054019 0.000017656 0.000116477 29 6 -0.000029222 0.000007492 -0.000015455 30 6 0.000026226 -0.000003791 -0.000045008 31 6 -0.000005311 0.000030861 0.000116594 32 1 -0.000004145 -0.000008488 -0.000013274 33 1 -0.000032748 -0.000030257 -0.000038065 34 1 0.000045679 0.000021644 0.000018424 35 1 -0.000006091 0.000068423 -0.000008387 36 1 -0.000003058 0.000006919 -0.000023684 37 1 0.000001127 -0.000010418 0.000002104 38 1 0.000009686 -0.000003393 -0.000018336 39 1 -0.000025333 0.000002556 0.000008613 40 1 -0.000014966 -0.000007729 0.000014505 41 1 0.000006690 -0.000015160 -0.000028984 42 1 -0.000008104 0.000004001 -0.000000068 43 1 0.000005785 0.000002111 0.000005478 44 1 0.000014241 0.000009724 0.000014447 45 1 0.000003013 0.000027460 0.000006522 46 1 -0.000030955 -0.000012615 -0.000011295 47 1 -0.000031846 -0.000003352 -0.000007565 48 1 -0.000008005 0.000014651 0.000023508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200578 RMS 0.000049996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201835 RMS 0.000039368 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= -4.47D-06 DEPred=-5.72D-06 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 3.5676D-01 7.5229D-02 Trust test= 7.82D-01 RLast= 2.51D-02 DXMaxT set to 2.12D-01 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00378 0.00398 0.00761 0.00870 Eigenvalues --- 0.01059 0.01220 0.01389 0.01673 0.01727 Eigenvalues --- 0.01801 0.01813 0.01848 0.01947 0.02109 Eigenvalues --- 0.02124 0.02184 0.02191 0.02209 0.02225 Eigenvalues --- 0.02227 0.02242 0.02255 0.02261 0.02267 Eigenvalues --- 0.02281 0.02288 0.02298 0.02310 0.02317 Eigenvalues --- 0.02322 0.02334 0.02453 0.02494 0.02557 Eigenvalues --- 0.02643 0.03546 0.04536 0.04931 0.05154 Eigenvalues --- 0.05454 0.05636 0.05696 0.05926 0.05966 Eigenvalues --- 0.07059 0.07579 0.08100 0.09662 0.12761 Eigenvalues --- 0.15810 0.15860 0.15969 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16013 0.16040 0.16095 0.16139 0.16956 Eigenvalues --- 0.18910 0.19379 0.20660 0.22012 0.22381 Eigenvalues --- 0.22412 0.22935 0.23425 0.23537 0.23811 Eigenvalues --- 0.24111 0.24514 0.24592 0.24994 0.24998 Eigenvalues --- 0.25001 0.25114 0.25481 0.26019 0.26648 Eigenvalues --- 0.28229 0.29128 0.29515 0.30080 0.31053 Eigenvalues --- 0.31114 0.33549 0.34854 0.34892 0.34976 Eigenvalues --- 0.35048 0.35104 0.35374 0.35549 0.35832 Eigenvalues --- 0.35949 0.35976 0.35995 0.36025 0.36037 Eigenvalues --- 0.36220 0.36312 0.36418 0.36480 0.38168 Eigenvalues --- 0.38954 0.39900 0.41255 0.42171 0.42920 Eigenvalues --- 0.43576 0.44084 0.45209 0.46101 0.46457 Eigenvalues --- 0.47289 0.47446 0.47491 0.47909 0.48202 Eigenvalues --- 0.48419 0.48882 0.49820 0.50073 0.53118 Eigenvalues --- 0.53369 0.53674 0.54549 0.56750 0.60230 Eigenvalues --- 0.64342 0.67412 1.28583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.08341592D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11177 0.01069 0.82237 -0.40335 -0.21460 RFO-DIIS coefs: -0.40200 0.03623 0.02383 0.06244 -0.04738 Iteration 1 RMS(Cart)= 0.00428737 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27141 0.00000 0.00011 -0.00015 -0.00004 3.27137 R2 3.23533 -0.00002 -0.00019 0.00010 -0.00008 3.23525 R3 2.56240 -0.00008 -0.00001 -0.00002 -0.00003 2.56237 R4 2.53948 0.00008 -0.00013 0.00005 -0.00008 2.53940 R5 2.65467 0.00009 -0.00020 0.00009 -0.00012 2.65455 R6 1.83786 -0.00000 -0.00006 0.00003 -0.00003 1.83783 R7 2.54860 -0.00005 0.00059 -0.00063 -0.00004 2.54856 R8 2.53741 -0.00004 -0.00024 0.00031 0.00007 2.53748 R9 2.72532 0.00006 -0.00005 -0.00002 -0.00006 2.72525 R10 2.49245 -0.00003 0.00008 -0.00009 -0.00001 2.49244 R11 2.56224 0.00006 -0.00006 0.00009 0.00003 2.56226 R12 2.49155 0.00001 0.00058 -0.00064 -0.00006 2.49149 R13 2.45957 0.00000 -0.00003 0.00006 0.00003 2.45960 R14 2.60068 0.00004 0.00006 -0.00001 0.00005 2.60073 R15 2.19087 0.00006 0.00004 -0.00001 0.00003 2.19090 R16 2.03605 -0.00001 0.00022 -0.00022 -0.00000 2.03605 R17 2.03564 0.00004 -0.00001 0.00002 0.00001 2.03565 R18 2.92487 -0.00001 -0.00022 0.00028 0.00006 2.92492 R19 2.05283 -0.00001 -0.00009 0.00006 -0.00003 2.05279 R20 2.05485 -0.00000 0.00002 0.00001 0.00003 2.05488 R21 2.94870 -0.00007 0.00034 -0.00022 0.00012 2.94882 R22 2.86673 -0.00008 0.00067 -0.00062 0.00006 2.86679 R23 2.88955 0.00001 -0.00007 0.00005 -0.00002 2.88953 R24 2.83401 -0.00007 0.00019 -0.00022 -0.00003 2.83397 R25 2.05905 0.00005 -0.00010 0.00009 -0.00002 2.05903 R26 2.05674 -0.00001 0.00002 -0.00004 -0.00001 2.05672 R27 2.05662 0.00003 -0.00018 0.00015 -0.00003 2.05659 R28 2.05704 -0.00002 0.00010 -0.00009 0.00001 2.05706 R29 2.58391 0.00001 0.00003 0.00002 0.00005 2.58396 R30 2.03362 -0.00002 0.00007 -0.00010 -0.00003 2.03359 R31 2.77032 0.00004 -0.00013 0.00021 0.00008 2.77040 R32 2.69676 0.00000 -0.00023 0.00014 -0.00009 2.69667 R33 2.64339 -0.00001 0.00025 -0.00015 0.00010 2.64350 R34 2.64241 -0.00005 0.00036 -0.00028 0.00009 2.64250 R35 2.60981 0.00006 -0.00028 0.00022 -0.00006 2.60975 R36 2.04209 -0.00000 -0.00005 0.00001 -0.00004 2.04205 R37 2.64328 -0.00006 0.00039 -0.00032 0.00007 2.64335 R38 2.04125 -0.00002 0.00006 -0.00006 -0.00000 2.04125 R39 2.64094 -0.00003 0.00018 -0.00019 -0.00001 2.64094 R40 2.61209 0.00007 -0.00026 0.00024 -0.00002 2.61208 R41 2.04150 -0.00003 0.00011 -0.00010 0.00001 2.04151 R42 2.04035 -0.00002 -0.00003 -0.00003 -0.00006 2.04029 R43 2.62869 0.00002 0.00017 -0.00013 0.00004 2.62873 R44 2.62688 -0.00013 0.00004 -0.00012 -0.00008 2.62680 R45 2.61258 -0.00005 0.00023 -0.00019 0.00004 2.61262 R46 2.03733 0.00000 -0.00009 0.00009 -0.00000 2.03733 R47 2.61182 0.00003 0.00007 -0.00001 0.00005 2.61187 R48 2.62296 -0.00002 -0.00005 0.00003 -0.00002 2.62294 R49 2.04020 0.00000 0.00005 -0.00003 0.00002 2.04022 R50 2.60847 0.00003 0.00001 -0.00000 0.00001 2.60848 R51 2.04060 -0.00000 -0.00000 -0.00000 -0.00001 2.04059 A1 1.56222 -0.00004 0.00023 -0.00025 -0.00002 1.56220 A2 1.85463 0.00005 -0.00051 0.00062 0.00011 1.85474 A3 1.91558 0.00008 -0.00121 0.00119 -0.00002 1.91556 A4 2.12762 -0.00001 0.00112 -0.00101 0.00011 2.12773 A5 2.23743 -0.00007 0.00013 -0.00020 -0.00007 2.23736 A6 1.78493 -0.00009 0.00228 -0.00225 0.00003 1.78497 A7 1.78554 -0.00010 0.00176 -0.00173 0.00003 1.78557 A8 1.95808 -0.00001 -0.00025 0.00024 -0.00001 1.95806 A9 2.01136 0.00009 -0.00254 0.00250 -0.00003 2.01133 A10 2.12123 -0.00004 0.00130 -0.00131 -0.00001 2.12122 A11 2.15056 -0.00005 0.00123 -0.00119 0.00004 2.15060 A12 1.92734 0.00001 -0.00030 0.00028 -0.00001 1.92733 A13 2.13910 -0.00004 -0.00020 0.00027 0.00007 2.13917 A14 2.21666 0.00002 0.00050 -0.00056 -0.00006 2.21661 A15 1.97138 -0.00002 -0.00056 0.00051 -0.00005 1.97133 A16 1.87843 -0.00003 0.00046 -0.00066 -0.00020 1.87823 A17 1.88548 0.00002 0.00059 -0.00019 0.00040 1.88588 A18 1.93261 -0.00001 -0.00041 0.00013 -0.00028 1.93232 A19 1.89559 0.00005 0.00019 0.00009 0.00028 1.89586 A20 1.89869 -0.00001 -0.00025 0.00011 -0.00013 1.89856 A21 1.91342 0.00001 -0.00014 0.00045 0.00032 1.91374 A22 1.92807 -0.00000 -0.00020 0.00012 -0.00008 1.92799 A23 1.86694 0.00008 0.00097 -0.00059 0.00039 1.86733 A24 1.90086 0.00003 -0.00048 0.00036 -0.00012 1.90074 A25 1.93969 -0.00005 -0.00063 0.00024 -0.00039 1.93931 A26 1.91492 -0.00007 0.00049 -0.00060 -0.00011 1.91481 A27 1.94146 0.00004 -0.00036 0.00023 -0.00013 1.94133 A28 1.91671 -0.00003 -0.00039 0.00007 -0.00033 1.91639 A29 1.87979 -0.00003 0.00047 -0.00040 0.00007 1.87986 A30 1.91584 0.00001 0.00032 0.00002 0.00034 1.91618 A31 1.91173 -0.00001 -0.00012 0.00012 0.00000 1.91173 A32 1.89749 0.00002 0.00009 -0.00005 0.00004 1.89753 A33 1.91794 0.00004 -0.00015 0.00023 0.00008 1.91802 A34 1.92638 0.00000 -0.00026 0.00020 -0.00006 1.92631 A35 1.92896 -0.00003 0.00030 -0.00033 -0.00003 1.92893 A36 1.89865 -0.00001 0.00004 -0.00004 0.00001 1.89865 A37 1.89697 0.00000 0.00002 -0.00003 -0.00000 1.89697 A38 1.89432 0.00000 0.00005 -0.00004 0.00001 1.89432 A39 1.98574 0.00004 -0.00004 0.00008 0.00004 1.98578 A40 2.15188 -0.00012 0.00048 -0.00041 0.00008 2.15196 A41 2.14554 0.00009 -0.00043 0.00032 -0.00011 2.14543 A42 1.92907 0.00007 -0.00035 0.00042 0.00007 1.92914 A43 2.10586 -0.00005 -0.00011 -0.00021 -0.00032 2.10554 A44 2.24812 -0.00002 0.00046 -0.00020 0.00026 2.24838 A45 1.98962 -0.00006 0.00042 -0.00050 -0.00008 1.98954 A46 2.08527 0.00007 -0.00041 0.00036 -0.00004 2.08523 A47 2.20826 -0.00002 -0.00001 0.00013 0.00012 2.20839 A48 2.11553 0.00001 -0.00004 0.00014 0.00011 2.11564 A49 2.09167 0.00005 -0.00015 0.00019 0.00004 2.09171 A50 2.07599 -0.00005 0.00018 -0.00033 -0.00015 2.07584 A51 2.10814 0.00003 -0.00013 0.00020 0.00007 2.10821 A52 2.09838 -0.00001 0.00047 -0.00022 0.00025 2.09863 A53 2.07658 -0.00002 -0.00034 0.00002 -0.00031 2.07626 A54 2.08990 0.00001 -0.00011 0.00014 0.00003 2.08992 A55 2.09999 0.00000 -0.00022 0.00016 -0.00006 2.09993 A56 2.09327 -0.00001 0.00033 -0.00030 0.00004 2.09331 A57 2.09368 0.00000 -0.00019 0.00017 -0.00002 2.09366 A58 2.09494 0.00002 -0.00009 0.00015 0.00006 2.09500 A59 2.09456 -0.00002 0.00028 -0.00032 -0.00004 2.09452 A60 2.08978 0.00001 -0.00021 0.00020 -0.00000 2.08978 A61 2.09318 -0.00001 0.00035 -0.00028 0.00007 2.09325 A62 2.10022 -0.00000 -0.00014 0.00008 -0.00006 2.10016 A63 2.10799 0.00003 -0.00002 0.00012 0.00010 2.10809 A64 2.08207 -0.00002 0.00030 -0.00025 0.00006 2.08212 A65 2.09311 -0.00001 -0.00028 0.00013 -0.00016 2.09295 A66 2.10313 0.00018 0.00039 -0.00019 0.00020 2.10333 A67 2.13524 -0.00020 -0.00014 -0.00005 -0.00020 2.13505 A68 2.04479 0.00002 -0.00025 0.00024 -0.00001 2.04478 A69 2.08949 -0.00002 0.00016 -0.00013 0.00003 2.08953 A70 2.09008 0.00004 -0.00019 0.00015 -0.00004 2.09004 A71 2.10361 -0.00002 0.00003 -0.00002 0.00001 2.10362 A72 2.06859 -0.00002 0.00013 -0.00008 0.00004 2.06864 A73 2.07457 0.00001 0.00002 0.00003 0.00004 2.07462 A74 2.14002 0.00001 -0.00014 0.00006 -0.00009 2.13993 A75 2.06275 -0.00001 0.00007 -0.00001 0.00006 2.06280 A76 2.09970 0.00002 -0.00007 0.00002 -0.00005 2.09965 A77 2.12072 -0.00000 0.00001 -0.00001 -0.00000 2.12072 A78 2.07784 -0.00001 -0.00002 -0.00000 -0.00003 2.07781 A79 2.12177 0.00001 -0.00004 0.00005 0.00001 2.12178 A80 2.08358 0.00001 0.00006 -0.00005 0.00002 2.08359 A81 2.07413 -0.00010 -0.00012 0.00001 -0.00012 2.07401 A82 2.05739 0.00009 -0.00007 0.00016 0.00009 2.05748 A83 2.15147 0.00002 0.00020 -0.00016 0.00003 2.15150 A84 3.14097 0.00004 0.00221 -0.00212 0.00009 3.14106 A85 3.14365 -0.00014 -0.00088 -0.00226 -0.00314 3.14051 D1 0.00090 -0.00002 0.00051 -0.00120 -0.00069 0.00021 D2 3.13449 -0.00003 0.00187 -0.00159 0.00028 3.13477 D3 0.00511 0.00002 -0.00053 0.00106 0.00053 0.00565 D4 -3.12022 0.00001 -0.00060 0.00042 -0.00017 -3.12039 D5 1.24493 -0.00001 0.00057 -0.00030 0.00027 1.24520 D6 -0.84998 -0.00005 0.00138 -0.00111 0.00027 -0.84972 D7 -2.93333 -0.00002 0.00031 -0.00010 0.00022 -2.93311 D8 0.00609 0.00001 -0.00032 0.00039 0.00007 0.00617 D9 3.07681 -0.00000 0.00029 0.00008 0.00037 3.07718 D10 -0.00776 -0.00002 0.00036 -0.00047 -0.00011 -0.00787 D11 -3.13646 -0.00003 0.00041 -0.00031 0.00009 -3.13637 D12 -3.07278 -0.00000 -0.00034 -0.00010 -0.00044 -3.07322 D13 0.08170 -0.00002 -0.00030 0.00006 -0.00024 0.08146 D14 -1.34914 -0.00005 0.00198 -0.00016 0.00182 -1.34732 D15 2.79532 -0.00001 0.00254 -0.00019 0.00235 2.79767 D16 0.74790 0.00001 0.00228 0.00013 0.00240 0.75030 D17 1.70754 -0.00006 0.00266 -0.00048 0.00218 1.70972 D18 -0.43118 -0.00002 0.00322 -0.00051 0.00271 -0.42847 D19 -2.47861 -0.00000 0.00296 -0.00019 0.00277 -2.47584 D20 -0.00269 -0.00001 0.00020 -0.00021 -0.00001 -0.00270 D21 3.13048 0.00000 -0.00026 0.00036 0.00010 3.13058 D22 -0.00174 -0.00000 0.00000 -0.00005 -0.00005 -0.00179 D23 -3.13475 -0.00001 0.00046 -0.00063 -0.00017 -3.13492 D24 0.00560 0.00001 -0.00021 0.00030 0.00009 0.00570 D25 3.13359 0.00003 -0.00026 0.00014 -0.00012 3.13347 D26 -0.00668 0.00002 -0.00034 0.00099 0.00064 -0.00604 D27 -3.14030 0.00003 -0.00171 0.00138 -0.00032 -3.14062 D28 0.01086 -0.00001 -0.00007 -0.00015 -0.00022 0.01064 D29 -3.13876 -0.00001 0.00025 -0.00020 0.00005 -3.13871 D30 1.24573 0.00007 0.00258 0.00025 0.00283 1.24856 D31 -2.92601 0.00009 0.00195 0.00090 0.00285 -2.92316 D32 -0.81446 -0.00000 0.00185 0.00054 0.00239 -0.81206 D33 -2.92929 0.00001 0.00249 -0.00016 0.00233 -2.92696 D34 -0.81785 0.00004 0.00186 0.00049 0.00235 -0.81550 D35 1.29371 -0.00006 0.00176 0.00013 0.00189 1.29560 D36 -0.84551 0.00003 0.00206 0.00011 0.00217 -0.84334 D37 1.26593 0.00005 0.00143 0.00076 0.00219 1.26812 D38 -2.90569 -0.00004 0.00133 0.00040 0.00173 -2.90396 D39 -0.97988 -0.00003 0.00072 0.00040 0.00112 -0.97876 D40 1.14456 -0.00001 0.00062 0.00062 0.00124 1.14580 D41 -3.07499 -0.00002 0.00078 0.00037 0.00115 -3.07384 D42 -3.08232 -0.00006 0.00131 -0.00046 0.00085 -3.08147 D43 -0.95788 -0.00004 0.00121 -0.00024 0.00097 -0.95691 D44 1.10575 -0.00005 0.00137 -0.00049 0.00089 1.10664 D45 1.07420 0.00003 0.00209 -0.00061 0.00148 1.07568 D46 -3.08454 0.00005 0.00199 -0.00039 0.00160 -3.08295 D47 -1.02091 0.00003 0.00215 -0.00064 0.00151 -1.01940 D48 0.08600 -0.00001 -0.00029 -0.00049 -0.00078 0.08522 D49 -3.06229 -0.00001 -0.00053 -0.00021 -0.00074 -3.06304 D50 2.17410 0.00002 -0.00021 -0.00017 -0.00038 2.17372 D51 -0.97419 0.00002 -0.00045 0.00011 -0.00034 -0.97453 D52 -2.00582 -0.00001 -0.00089 0.00004 -0.00085 -2.00666 D53 1.12908 -0.00001 -0.00113 0.00032 -0.00081 1.12827 D54 1.01821 0.00001 -0.00018 0.00082 0.00064 1.01885 D55 3.11219 0.00002 -0.00039 0.00105 0.00066 3.11285 D56 -1.07533 0.00000 -0.00030 0.00092 0.00061 -1.07471 D57 -1.10674 0.00001 0.00034 0.00058 0.00091 -1.10583 D58 0.98724 0.00002 0.00013 0.00080 0.00093 0.98817 D59 3.08291 0.00001 0.00021 0.00067 0.00088 3.08379 D60 3.09430 -0.00001 0.00010 0.00055 0.00065 3.09495 D61 -1.09490 -0.00000 -0.00011 0.00078 0.00067 -1.09424 D62 1.00076 -0.00002 -0.00002 0.00064 0.00062 1.00138 D63 2.29640 -0.00002 -0.00343 0.00047 -0.00296 2.29344 D64 -0.85392 -0.00003 -0.00194 0.00004 -0.00190 -0.85583 D65 -1.84711 0.00001 -0.00392 0.00081 -0.00312 -1.85022 D66 1.28576 0.00000 -0.00244 0.00038 -0.00206 1.28370 D67 0.24375 0.00002 -0.00382 0.00094 -0.00288 0.24087 D68 -2.90658 0.00001 -0.00233 0.00051 -0.00182 -2.90840 D69 -0.00999 -0.00001 0.00045 -0.00075 -0.00030 -0.01029 D70 3.14030 -0.00001 0.00011 -0.00070 -0.00060 3.13971 D71 3.11366 -0.00000 0.00052 -0.00005 0.00047 3.11413 D72 -0.01924 0.00000 0.00017 0.00000 0.00018 -0.01906 D73 2.93873 0.00003 0.00690 0.00074 0.00764 2.94637 D74 -0.20156 0.00003 0.00692 0.00075 0.00767 -0.19389 D75 -0.21200 0.00003 0.00727 0.00069 0.00795 -0.20405 D76 2.93090 0.00002 0.00729 0.00069 0.00798 2.93888 D77 3.13742 -0.00000 0.00047 0.00005 0.00051 3.13793 D78 -0.01849 0.00000 0.00107 -0.00008 0.00100 -0.01749 D79 -0.00546 0.00000 0.00044 0.00004 0.00048 -0.00498 D80 3.12181 0.00001 0.00105 -0.00008 0.00097 3.12278 D81 -3.14039 0.00001 -0.00051 0.00009 -0.00041 -3.14081 D82 -0.00546 -0.00000 -0.00037 -0.00003 -0.00040 -0.00586 D83 0.00248 0.00000 -0.00048 0.00010 -0.00038 0.00209 D84 3.13741 -0.00001 -0.00034 -0.00002 -0.00037 3.13704 D85 0.00490 -0.00001 -0.00011 -0.00017 -0.00028 0.00462 D86 3.13874 0.00000 0.00016 -0.00011 0.00006 3.13879 D87 -3.12256 -0.00001 -0.00071 -0.00005 -0.00076 -3.12332 D88 0.01128 -0.00000 -0.00044 0.00002 -0.00042 0.01086 D89 3.13770 0.00001 0.00006 0.00008 0.00014 3.13784 D90 -0.00131 0.00001 -0.00019 0.00016 -0.00003 -0.00134 D91 0.00383 0.00000 -0.00020 0.00001 -0.00019 0.00364 D92 -3.13518 -0.00000 -0.00046 0.00010 -0.00036 -3.13554 D93 -3.14064 -0.00001 -0.00010 0.00006 -0.00004 -3.14068 D94 0.00347 -0.00000 -0.00008 0.00002 -0.00006 0.00341 D95 -0.00163 -0.00000 0.00015 -0.00002 0.00013 -0.00150 D96 -3.14070 0.00000 0.00018 -0.00007 0.00011 -3.14060 D97 0.00102 -0.00000 0.00019 -0.00011 0.00008 0.00110 D98 -3.13387 0.00001 0.00005 0.00002 0.00006 -3.13380 D99 3.14009 -0.00000 0.00017 -0.00006 0.00010 3.14019 D100 0.00520 0.00000 0.00003 0.00006 0.00009 0.00528 D101 3.13356 0.00000 0.00001 0.00017 0.00017 3.13373 D102 -0.00969 0.00000 0.00007 0.00008 0.00015 -0.00954 D103 -0.00167 0.00000 0.00024 -0.00010 0.00014 -0.00153 D104 3.13826 0.00000 0.00030 -0.00019 0.00011 3.13837 D105 0.02909 -0.00002 -0.00031 -0.00010 -0.00042 0.02867 D106 -3.13405 0.00000 -0.00037 0.00019 -0.00019 -3.13424 D107 -3.11899 -0.00002 -0.00055 0.00016 -0.00038 -3.11937 D108 0.00106 0.00000 -0.00061 0.00046 -0.00015 0.00091 D109 3.14159 -0.00000 -0.00013 0.00008 -0.00005 3.14154 D110 -0.00088 -0.00001 0.00039 -0.00042 -0.00003 -0.00092 D111 0.00167 -0.00000 -0.00019 0.00017 -0.00002 0.00164 D112 -3.14080 -0.00001 0.00033 -0.00033 -0.00001 -3.14081 D113 -3.13842 0.00000 -0.00014 0.00008 -0.00006 -3.13848 D114 -0.00122 0.00000 0.00030 -0.00027 0.00004 -0.00118 D115 0.00405 0.00001 -0.00066 0.00059 -0.00007 0.00398 D116 3.14125 0.00001 -0.00022 0.00023 0.00002 3.14127 D117 -0.00456 0.00000 0.00029 -0.00022 0.00007 -0.00449 D118 3.13416 0.00000 0.00050 -0.00035 0.00015 3.13430 D119 3.14148 0.00000 -0.00016 0.00013 -0.00003 3.14146 D120 -0.00299 0.00000 0.00005 0.00001 0.00005 -0.00294 D121 3.12236 0.00001 0.00028 -0.00001 0.00027 3.12263 D122 0.00212 -0.00001 0.00034 -0.00030 0.00004 0.00216 D123 -0.01642 0.00001 0.00008 0.00012 0.00020 -0.01622 D124 -3.13666 -0.00001 0.00014 -0.00017 -0.00003 -3.13669 Item Value Threshold Converged? Maximum Force 0.000202 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.022120 0.000006 NO RMS Displacement 0.004287 0.000004 NO Predicted change in Energy=-1.299051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900704 8.109629 6.708627 2 9 0 -1.700693 11.028196 3.030755 3 9 0 2.324214 9.172593 -0.072777 4 8 0 1.177988 8.316898 4.492484 5 7 0 1.076843 11.286826 4.981747 6 7 0 2.362306 11.071586 5.328282 7 7 0 2.155188 13.027110 4.216415 8 7 0 -0.481614 7.324356 6.510904 9 7 0 3.576415 4.011148 12.025069 10 6 0 2.964937 12.142394 4.848894 11 6 0 0.974390 12.449405 4.317691 12 6 0 0.044435 10.313652 5.240278 13 6 0 0.063308 9.133345 4.239172 14 6 0 -1.257499 8.317133 4.394929 15 6 0 -1.257897 7.086134 3.487897 16 6 0 -1.428342 7.895026 5.823796 17 6 0 -2.168827 7.381409 8.074298 18 6 0 -0.877108 7.029847 7.795781 19 6 0 2.820144 4.521587 11.309770 20 6 0 0.068951 6.385839 8.712010 21 6 0 -0.204956 6.278732 10.079623 22 6 0 0.690635 5.666454 10.934172 23 6 0 1.889371 5.151084 10.430123 24 6 0 2.176306 5.255331 9.066352 25 6 0 1.270794 5.867252 8.220053 26 6 0 0.192686 9.629716 2.811487 27 6 0 1.222756 9.173202 1.995635 28 6 0 1.319730 9.629370 0.694127 29 6 0 0.425254 10.533589 0.153183 30 6 0 -0.604637 10.999064 0.958910 31 6 0 -0.698970 10.540969 2.257607 32 1 0 4.025300 12.292602 4.966876 33 1 0 0.034882 12.825377 3.948410 34 1 0 0.992690 7.854262 5.327626 35 1 0 -2.085286 8.970988 4.122072 36 1 0 -2.724541 7.241904 8.985221 37 1 0 -1.119314 6.687575 10.485220 38 1 0 0.472517 5.590256 11.989354 39 1 0 3.102050 4.856071 8.678180 40 1 0 1.486221 5.942973 7.164802 41 1 0 1.939894 8.467852 2.383588 42 1 0 0.536450 10.865160 -0.868244 43 1 0 -1.329860 11.711233 0.594345 44 1 0 -0.910392 10.830583 5.206858 45 1 0 0.194994 9.920952 6.243048 46 1 0 -0.405564 6.451840 3.724018 47 1 0 -2.171662 6.512051 3.628828 48 1 0 -1.193141 7.382458 2.442462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846112 0.000000 3 F 8.626535 5.410642 0.000000 4 O 4.646501 4.215992 4.784104 0.000000 5 N 5.375647 3.404111 5.619086 3.011657 0.000000 6 N 6.194984 4.667813 5.725300 3.112792 1.348640 7 N 7.480293 4.502140 5.769145 4.818426 2.185669 8 N 2.551028 5.226473 7.391448 2.795252 4.524188 9 N 9.328193 12.569189 13.212357 9.001765 10.430327 10 C 7.357142 5.129831 5.783864 4.237291 2.077148 11 C 6.290197 3.291217 5.642316 4.141209 1.342779 12 C 3.960759 2.904830 5.893043 2.414780 1.442141 13 C 3.991438 2.856997 4.868895 1.404728 2.493221 14 C 2.845414 3.067125 5.789721 2.437439 3.822641 15 C 3.757587 3.993107 5.464725 2.908180 5.032734 16 C 1.731135 4.206187 7.105169 2.956911 4.299920 17 C 1.712019 6.241437 9.474734 4.990561 5.945631 18 C 2.538262 6.274596 8.760937 4.097766 5.464301 19 C 8.171455 11.459321 12.306103 7.973485 9.426104 20 C 3.975405 7.547170 9.488134 4.771095 6.241024 21 C 4.688588 8.630248 10.855522 6.105962 7.260327 22 C 6.059873 9.845341 11.666812 6.982672 8.195676 23 C 6.748878 10.108396 11.254889 6.766388 8.245747 24 C 6.283464 9.207905 9.944369 5.593755 7.366936 25 C 4.971324 7.898981 8.989216 4.461407 6.316330 26 C 5.202637 2.364045 3.615432 2.349482 2.870153 27 C 6.351882 3.613728 2.343403 2.639984 3.661361 28 C 7.503058 4.066879 1.343791 4.021217 4.603243 29 C 7.740247 3.611746 2.347214 4.930503 4.930210 30 C 6.832277 2.344084 3.602575 4.780995 4.369600 31 C 5.529071 1.355949 4.054970 3.669351 3.336279 32 H 8.276503 6.175296 6.166542 4.913090 3.115317 33 H 6.202802 2.661611 5.895237 4.682851 2.126173 34 H 4.138948 4.754344 5.716231 0.972537 3.450972 35 H 2.845543 2.360294 6.089424 3.348730 4.012631 36 H 2.442716 7.130213 10.548214 6.047316 6.843955 37 H 4.411150 8.645695 11.380004 6.621568 7.500962 38 H 6.753661 10.702828 12.718369 8.008453 9.051114 39 H 7.106183 9.646495 9.788597 5.761891 7.688933 40 H 4.914021 7.287405 7.969644 3.587731 5.787062 41 H 6.501206 4.497562 2.584200 2.247383 3.929618 42 H 8.764471 4.498176 2.587209 5.970144 5.890011 43 H 7.267981 2.557371 4.499111 5.745111 5.022115 44 H 3.690561 2.323586 6.409848 3.345186 2.051326 45 H 3.616767 3.890816 6.706956 2.569774 2.057705 46 H 4.228697 4.806351 5.410161 2.564492 5.211190 47 H 3.545267 4.579855 6.402598 3.901734 5.931412 48 H 4.652388 3.727614 4.680042 3.270783 5.181205 6 7 8 9 10 6 N 0.000000 7 N 2.259030 0.000000 8 N 4.850589 6.688707 0.000000 9 N 9.806671 12.011766 7.605982 0.000000 10 C 1.318941 1.355892 6.152599 10.862254 0.000000 11 C 2.201360 1.318440 5.761619 11.720852 2.082956 12 C 2.440233 3.586980 3.290457 9.911096 3.467969 13 C 3.198176 4.420167 2.954682 9.959870 4.224403 14 C 4.643399 5.819122 2.462713 10.006361 5.715564 15 C 5.690054 6.890216 3.130166 10.281508 6.726842 16 C 4.970421 6.462480 1.301567 8.864981 6.188010 17 C 6.456717 8.090384 2.300901 7.744356 7.708810 18 C 5.737423 7.614055 1.376249 6.843485 7.041562 19 C 8.882022 11.095124 6.464228 1.159373 9.992027 20 C 6.218145 8.286690 2.455362 5.377529 7.513210 21 C 7.220633 9.245977 3.729025 4.819280 8.472974 22 C 7.964669 10.072360 4.867044 3.501116 9.172833 23 C 7.829739 10.035568 5.070007 2.586391 9.010294 24 C 6.916400 9.160942 4.227968 3.501757 8.114217 25 C 6.053002 8.250747 2.848733 4.820700 7.322038 26 C 3.622223 4.167436 4.410788 11.309643 4.260276 27 C 4.001121 4.544656 5.168245 11.522849 4.471284 28 C 4.964105 4.964790 6.510977 12.847073 5.126800 29 C 5.551870 5.071506 7.179289 13.907326 5.575656 30 C 5.281990 4.726621 6.659073 13.739434 5.401947 31 C 4.368296 4.261930 5.337076 12.502832 4.764824 32 H 2.094526 2.144764 6.883296 10.890457 1.077429 33 H 3.224397 2.146677 6.090515 12.468581 3.140471 34 H 3.496717 5.417060 1.963293 8.142537 4.744156 35 H 5.064438 5.868786 3.315068 10.913855 6.007565 36 H 7.342731 8.945495 3.340624 7.705875 8.572874 37 H 7.611521 9.497893 4.075210 5.619988 8.843321 38 H 8.830978 10.888377 5.825022 3.482677 10.006440 39 H 7.099413 9.357872 4.861292 3.484334 8.232420 40 H 5.517518 7.702305 2.491621 5.632322 6.781066 41 H 3.953364 4.918580 4.919961 10.747026 4.542103 42 H 6.463226 5.757439 8.247761 14.914972 6.341494 43 H 6.037499 5.195814 7.414167 14.629569 6.060723 44 H 3.283806 3.899165 3.765370 10.635983 4.106965 45 H 2.618779 4.194976 2.696637 8.932611 3.814585 46 H 5.619326 7.073477 2.921266 9.524735 6.708802 47 H 6.650893 7.843015 3.438381 10.478157 7.718418 48 H 5.880377 6.798552 4.130601 11.222332 6.762952 11 12 13 14 15 11 C 0.000000 12 C 2.505478 0.000000 13 C 3.439838 1.547803 0.000000 14 C 4.697123 2.528979 1.560447 0.000000 15 C 5.868248 3.896638 2.549720 1.529074 0.000000 16 C 5.365057 2.891249 2.503895 1.499675 2.477859 17 C 7.048155 4.639855 4.770734 3.904339 4.685303 18 C 6.700504 4.261832 4.237753 3.656172 4.325047 19 C 10.730623 8.836929 8.880418 8.879661 9.186350 20 C 7.542989 5.242256 5.249295 4.911879 5.435282 21 C 8.524548 6.305715 6.506278 6.130145 6.723945 22 C 9.479808 7.377971 7.565441 7.320043 7.826831 23 C 9.563708 7.549199 7.584246 7.506679 7.864110 24 C 8.703394 6.691063 6.542585 6.556511 6.801819 25 C 7.657742 5.491220 5.288932 5.198630 5.502114 26 C 3.290951 2.527603 1.517039 2.516585 3.005250 27 C 4.023324 3.635488 2.525741 3.555436 3.568800 28 C 4.604571 4.770965 3.793676 4.696808 4.573549 29 C 4.616820 5.106068 4.334397 5.073139 5.083134 30 C 3.984749 4.384199 3.832385 4.407404 4.704630 31 C 3.268977 3.082313 2.547366 3.134573 3.709703 32 H 3.123152 4.454018 5.119359 6.636222 7.563521 33 H 1.077219 2.824496 3.703573 4.711040 5.901039 34 H 4.704853 2.637313 1.919514 2.479419 3.006620 35 H 4.636730 2.754786 2.157899 1.089591 2.153932 36 H 7.911131 5.579200 5.820192 4.937521 5.691738 37 H 8.696016 6.481679 6.811278 6.306045 7.010035 38 H 10.303116 8.248864 8.531486 8.252521 8.803792 39 H 9.011077 7.138163 6.872686 7.023592 7.135920 40 H 7.120510 4.988525 4.556585 4.564738 4.728280 41 H 4.530531 3.893638 2.721699 3.780414 3.654382 42 H 5.440179 6.153071 5.413755 6.116509 6.039592 43 H 4.440470 5.042481 4.676664 5.096036 5.456130 44 H 2.638864 1.086292 2.182917 2.664047 4.134790 45 H 3.272237 1.087396 2.157124 2.845613 4.211643 46 H 6.182839 4.173145 2.770504 2.157598 1.088372 47 H 6.754579 4.686153 3.498399 2.163545 1.088302 48 H 5.821394 4.236894 2.805787 2.165615 1.088547 16 17 18 19 20 16 C 0.000000 17 C 2.424228 0.000000 18 C 2.222863 1.367372 0.000000 19 C 7.715286 6.598234 5.684115 0.000000 20 C 3.586267 2.530906 1.466032 4.218158 0.000000 21 C 4.713931 3.015628 2.496377 3.708376 1.398879 22 C 5.964272 4.392775 3.763796 2.446753 2.417026 23 C 6.305132 5.195502 4.257102 1.427019 2.791141 24 C 5.520475 4.938072 3.753211 2.446597 2.417551 25 C 4.139958 3.760972 2.478935 3.709131 1.398350 26 C 3.835478 6.191027 5.722497 10.257551 6.734555 27 C 4.828755 7.187733 6.530321 10.532914 7.362768 28 C 6.072343 8.467012 7.875094 11.875713 8.739072 29 C 6.523319 8.911205 8.507741 12.897639 9.517578 30 C 5.829293 8.134056 7.910229 12.681765 9.046885 31 C 4.500078 6.780649 6.559808 11.426233 7.714540 32 H 7.057988 8.493710 7.728706 10.103138 8.035458 33 H 5.474163 7.177471 7.015851 11.441165 8.010038 34 H 2.471688 4.214616 3.204309 7.087480 3.803106 35 H 2.117814 4.260732 4.327108 9.773609 5.691332 36 H 3.478693 1.076132 2.207430 6.599029 2.934465 37 H 4.825175 2.719453 2.721929 4.570636 2.155757 38 H 6.851228 5.050998 4.634648 2.667441 3.396587 39 H 6.156883 5.875725 4.619267 2.667699 3.397208 40 H 3.755461 4.031830 2.676705 4.580442 2.144443 41 H 4.848523 7.102544 6.268588 9.799213 6.919836 42 H 7.580600 9.971164 9.579828 13.919778 10.586035 43 H 6.474588 8.683372 8.601223 13.554847 9.808821 44 H 3.044073 4.658613 4.598829 9.537603 5.744646 45 H 2.629708 3.923061 3.452371 7.855968 4.313778 46 H 2.745529 4.785199 4.139528 8.466091 5.010946 47 H 2.698709 4.529679 4.394027 9.374270 5.556529 48 H 3.428041 5.715728 5.374219 10.144959 6.472508 21 22 23 24 25 21 C 0.000000 22 C 1.381022 0.000000 23 C 2.404298 1.398799 0.000000 24 C 2.782890 2.421774 1.397524 0.000000 25 C 2.409389 2.782687 2.404152 1.382252 0.000000 26 C 8.013303 9.051708 8.998918 7.886275 6.676155 27 C 8.704435 9.616542 9.368159 8.139656 7.048049 28 C 10.081616 10.998136 10.731690 9.484729 8.414005 29 C 10.818280 11.831701 11.693182 10.505749 9.357565 30 C 10.277582 11.385092 11.407140 10.317690 9.087186 31 C 8.921584 10.048617 10.126224 9.086484 7.827795 32 H 8.955550 9.520213 9.241783 8.351506 7.710745 33 H 8.972618 10.024025 10.215015 9.385341 8.257719 34 H 5.147634 6.025870 5.843517 4.704621 3.520183 35 H 6.802669 8.064143 8.377415 7.510870 6.139210 36 H 2.910966 4.236022 5.267586 5.288795 4.293932 37 H 1.080607 2.126067 3.378761 3.863368 3.393600 38 H 2.140103 1.080180 2.152103 3.399855 3.862849 39 H 3.863197 3.400168 2.151030 1.080318 2.141463 40 H 3.386590 3.862327 3.384072 2.136576 1.079674 41 H 8.283815 9.084105 8.703461 7.418592 6.424573 42 H 11.892889 12.897571 12.733192 11.526296 10.397860 43 H 10.988538 12.146348 12.253226 11.213686 9.953238 44 H 6.705284 7.876144 8.208404 7.450291 6.202546 45 H 5.305189 6.352406 6.569182 5.802125 4.636634 46 H 6.361126 7.335176 7.206285 6.052951 4.833865 47 H 6.747972 7.891504 8.037527 7.074661 5.774567 48 H 7.779521 8.865801 8.847805 7.730055 6.461222 26 27 28 29 30 26 C 0.000000 27 C 1.391066 0.000000 28 C 2.398633 1.382540 0.000000 29 C 2.817384 2.425137 1.382143 0.000000 30 C 2.437802 2.783512 2.376839 1.387999 0.000000 31 C 1.390041 2.373278 2.711205 2.385903 1.380349 32 H 5.140583 5.139375 5.715706 6.263074 6.258862 33 H 3.395548 4.308452 4.738740 4.450667 3.561111 34 H 3.181698 3.590918 4.972652 5.854539 5.614883 35 H 2.709375 3.937736 4.876311 4.949405 4.038689 36 H 7.233731 8.256233 9.528817 9.937872 9.112185 37 H 8.322483 9.150775 10.510404 11.132318 10.469213 38 H 10.031390 10.643062 12.025571 12.827069 12.332322 39 H 8.103714 8.174703 9.471332 10.586548 10.538644 40 H 5.849502 6.101154 7.448951 8.447616 8.273382 41 H 2.141439 1.078106 2.141963 3.396485 3.861526 42 H 3.896782 3.396401 2.140493 1.079637 2.158356 43 H 3.400966 3.862779 3.371119 2.159143 1.079833 44 H 2.897700 4.196330 5.175046 5.235627 4.262269 45 H 3.443899 4.433502 5.669266 6.124933 5.451959 46 H 3.359987 3.611723 4.717369 5.486510 5.325664 47 H 3.997252 4.612062 5.524488 5.915813 5.451359 48 H 2.665870 3.040226 3.797342 4.217775 3.953113 31 32 33 34 35 31 C 0.000000 32 H 5.720759 0.000000 33 H 2.935281 4.152657 0.000000 34 H 4.416461 5.387553 5.247058 0.000000 35 H 2.804094 7.006146 4.402453 3.489179 0.000000 36 H 7.761931 9.339004 8.009935 5.250790 5.200827 37 H 9.094996 9.398697 9.040723 5.694076 6.829109 38 H 10.981295 10.337258 10.825677 7.055135 8.936768 39 H 9.380276 8.362306 9.761562 4.966363 8.037357 40 H 7.070870 7.183007 7.734278 2.696631 5.584151 41 H 3.358168 5.064682 5.006572 3.152942 4.413337 42 H 3.376730 6.946819 5.224383 6.903801 5.946817 43 H 2.129314 6.937922 3.788613 6.532565 4.530393 44 H 2.970970 5.153266 2.540953 3.534798 2.452597 45 H 4.131263 4.682370 3.704955 2.396982 3.255864 46 H 4.354013 7.435842 6.392677 2.548226 3.053853 47 H 4.503471 8.579480 6.695450 3.834132 2.509406 48 H 3.202276 7.596993 5.779385 3.650291 2.477991 36 37 38 39 40 36 H 0.000000 37 H 2.265840 0.000000 38 H 4.687636 2.449582 0.000000 39 H 6.303621 4.943653 4.291543 0.000000 40 H 4.767773 4.285839 4.942499 2.466287 0.000000 41 H 8.175663 8.841073 10.134322 7.349657 5.425942 42 H 10.993308 12.210443 13.897716 11.568304 9.468887 43 H 9.608685 11.095534 13.059906 11.488405 9.185534 44 H 5.517770 6.713365 8.681919 7.990279 5.784983 45 H 4.818765 5.493465 7.200831 6.327231 4.282664 46 H 5.803629 6.802856 8.356382 6.276428 3.959393 47 H 5.434087 6.938901 8.817016 7.486672 5.119284 48 H 6.721060 8.073058 9.855432 7.982197 5.617081 41 42 43 44 45 41 H 0.000000 42 H 4.276816 0.000000 43 H 4.940871 2.517562 0.000000 44 H 4.655909 6.245111 4.714528 0.000000 45 H 4.477902 7.181824 6.118671 1.767201 0.000000 46 H 3.370791 6.438451 6.189539 4.650490 4.329078 47 H 4.720241 6.819610 6.078504 4.767672 4.904672 48 H 3.316241 5.107002 4.708770 4.428476 4.776539 46 47 48 46 H 0.000000 47 H 1.769686 0.000000 48 H 1.768817 1.767082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388869 0.0704108 0.0657748 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6909463460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6510954429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.006641 -0.000084 0.001369 Rot= 1.000000 0.000043 -0.000080 0.000158 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 4.44D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3009 1519. Error on total polarization charges = 0.01026 SCF Done: E(RPW6B95D3) = -1797.55918310 A.U. after 8 cycles NFock= 8 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 -0.000064083 -0.000003760 -0.000020643 2 9 0.000052279 -0.000036434 -0.000000904 3 9 0.000077715 -0.000039348 -0.000048026 4 8 0.000012020 -0.000110781 0.000045260 5 7 0.000097726 0.000262702 -0.000019909 6 7 0.000032709 -0.000093105 0.000046420 7 7 0.000073683 0.000136761 -0.000054267 8 7 -0.000069180 0.000024662 -0.000032475 9 7 0.000002475 -0.000054037 -0.000004412 10 6 -0.000125758 -0.000089685 0.000013597 11 6 0.000014717 -0.000084000 0.000056315 12 6 -0.000023587 -0.000131439 0.000002079 13 6 -0.000121407 0.000130497 -0.000065313 14 6 -0.000034991 -0.000049890 -0.000049455 15 6 0.000040407 0.000013824 0.000016352 16 6 0.000180382 0.000019593 -0.000010822 17 6 0.000019554 0.000047475 -0.000048254 18 6 0.000031336 -0.000068160 0.000038758 19 6 0.000017118 0.000061842 0.000033021 20 6 0.000025254 -0.000009809 -0.000015940 21 6 -0.000004931 0.000002941 -0.000084423 22 6 0.000098039 -0.000053891 0.000012948 23 6 -0.000059508 -0.000016235 -0.000018514 24 6 0.000027413 -0.000040336 0.000067285 25 6 -0.000092867 0.000068481 0.000028855 26 6 -0.000030899 -0.000044464 0.000012108 27 6 -0.000003416 0.000018569 -0.000047068 28 6 -0.000098916 0.000039983 0.000154332 29 6 -0.000004850 -0.000007312 -0.000031019 30 6 0.000019867 -0.000008002 -0.000033458 31 6 -0.000014821 0.000028630 0.000096936 32 1 -0.000004375 -0.000004207 -0.000011718 33 1 -0.000024735 -0.000034694 -0.000037809 34 1 0.000027855 0.000037818 0.000011449 35 1 0.000003612 0.000052061 0.000010236 36 1 0.000007448 0.000005763 -0.000016999 37 1 -0.000002595 0.000010349 -0.000002239 38 1 0.000014459 -0.000008094 -0.000018255 39 1 -0.000028959 -0.000000651 0.000014660 40 1 -0.000015600 -0.000000467 0.000009005 41 1 0.000015035 -0.000019272 -0.000024373 42 1 -0.000010135 0.000004331 0.000006336 43 1 0.000004796 0.000004445 0.000004330 44 1 -0.000001260 0.000025949 0.000018364 45 1 0.000023061 0.000020479 -0.000009327 46 1 -0.000033870 -0.000013143 -0.000012381 47 1 -0.000041091 -0.000013328 -0.000008145 48 1 -0.000007126 0.000017388 0.000027503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262702 RMS 0.000054405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125004 RMS 0.000033314 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= -7.54D-07 DEPred=-1.30D-06 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 3.5676D-01 6.0451D-02 Trust test= 5.80D-01 RLast= 2.02D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00380 0.00392 0.00775 0.00841 Eigenvalues --- 0.01077 0.01206 0.01388 0.01674 0.01766 Eigenvalues --- 0.01836 0.01839 0.01864 0.02075 0.02119 Eigenvalues --- 0.02127 0.02185 0.02191 0.02225 0.02227 Eigenvalues --- 0.02229 0.02244 0.02256 0.02261 0.02268 Eigenvalues --- 0.02281 0.02298 0.02302 0.02315 0.02317 Eigenvalues --- 0.02329 0.02397 0.02490 0.02556 0.02626 Eigenvalues --- 0.03307 0.03766 0.04549 0.04986 0.05124 Eigenvalues --- 0.05463 0.05638 0.05697 0.05928 0.06422 Eigenvalues --- 0.07060 0.07261 0.08125 0.09647 0.12747 Eigenvalues --- 0.15799 0.15870 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16011 0.16064 0.16110 0.16161 0.17003 Eigenvalues --- 0.18892 0.19497 0.20812 0.22003 0.22396 Eigenvalues --- 0.22432 0.22928 0.23426 0.23552 0.23805 Eigenvalues --- 0.24149 0.24566 0.24602 0.24994 0.25001 Eigenvalues --- 0.25004 0.25198 0.25417 0.26027 0.26759 Eigenvalues --- 0.28357 0.29132 0.29530 0.30080 0.31035 Eigenvalues --- 0.31127 0.33522 0.34837 0.34893 0.34976 Eigenvalues --- 0.35051 0.35105 0.35384 0.35485 0.35832 Eigenvalues --- 0.35950 0.35983 0.35995 0.36015 0.36041 Eigenvalues --- 0.36227 0.36308 0.36409 0.36483 0.37773 Eigenvalues --- 0.39032 0.40116 0.41285 0.42161 0.42919 Eigenvalues --- 0.43617 0.44166 0.45120 0.46096 0.46530 Eigenvalues --- 0.47285 0.47482 0.47524 0.47907 0.48123 Eigenvalues --- 0.48376 0.48880 0.49944 0.50195 0.53109 Eigenvalues --- 0.53254 0.53599 0.54579 0.56844 0.60185 Eigenvalues --- 0.64292 0.66602 1.28494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.77174126D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89582 0.17299 -0.14158 0.12411 -0.05044 RFO-DIIS coefs: -0.04323 -0.04403 0.05498 0.00161 0.02978 Iteration 1 RMS(Cart)= 0.00177350 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27137 0.00000 0.00020 -0.00010 0.00010 3.27147 R2 3.23525 -0.00002 -0.00008 0.00004 -0.00004 3.23520 R3 2.56237 -0.00005 -0.00009 0.00002 -0.00007 2.56230 R4 2.53940 0.00010 0.00005 0.00007 0.00011 2.53951 R5 2.65455 0.00008 0.00003 0.00011 0.00014 2.65469 R6 1.83783 -0.00001 -0.00003 -0.00000 -0.00003 1.83780 R7 2.54856 -0.00004 0.00014 -0.00016 -0.00002 2.54854 R8 2.53748 -0.00006 -0.00011 0.00002 -0.00009 2.53740 R9 2.72525 0.00009 0.00008 0.00010 0.00018 2.72543 R10 2.49244 -0.00002 -0.00002 -0.00002 -0.00004 2.49240 R11 2.56226 0.00005 0.00008 0.00001 0.00009 2.56236 R12 2.49149 0.00004 0.00017 -0.00010 0.00007 2.49156 R13 2.45960 -0.00001 -0.00003 0.00000 -0.00003 2.45957 R14 2.60073 0.00004 0.00005 0.00000 0.00005 2.60079 R15 2.19090 0.00002 0.00005 -0.00003 0.00002 2.19092 R16 2.03605 -0.00001 0.00005 -0.00006 -0.00001 2.03603 R17 2.03565 0.00003 -0.00000 0.00005 0.00005 2.03570 R18 2.92492 0.00002 -0.00001 0.00008 0.00007 2.92500 R19 2.05279 0.00002 -0.00007 0.00009 0.00002 2.05282 R20 2.05488 -0.00001 -0.00007 0.00003 -0.00003 2.05485 R21 2.94882 -0.00005 0.00020 -0.00035 -0.00015 2.94867 R22 2.86679 -0.00010 0.00016 -0.00034 -0.00018 2.86660 R23 2.88953 -0.00001 -0.00001 0.00001 -0.00000 2.88953 R24 2.83397 -0.00007 0.00010 -0.00022 -0.00012 2.83386 R25 2.05903 0.00002 -0.00007 0.00011 0.00005 2.05908 R26 2.05672 -0.00002 0.00000 -0.00003 -0.00003 2.05670 R27 2.05659 0.00004 -0.00006 0.00013 0.00006 2.05666 R28 2.05706 -0.00002 0.00003 -0.00007 -0.00004 2.05702 R29 2.58396 0.00000 -0.00003 0.00002 -0.00002 2.58394 R30 2.03359 -0.00002 0.00004 -0.00006 -0.00002 2.03357 R31 2.77040 0.00003 -0.00006 0.00009 0.00003 2.77043 R32 2.69667 0.00003 -0.00011 0.00014 0.00003 2.69671 R33 2.64350 -0.00003 0.00009 -0.00013 -0.00005 2.64345 R34 2.64250 -0.00009 0.00014 -0.00024 -0.00011 2.64239 R35 2.60975 0.00008 -0.00004 0.00015 0.00011 2.60986 R36 2.04205 0.00000 -0.00002 0.00003 0.00001 2.04206 R37 2.64335 -0.00009 0.00014 -0.00025 -0.00011 2.64324 R38 2.04125 -0.00002 0.00001 -0.00004 -0.00003 2.04121 R39 2.64094 -0.00005 0.00010 -0.00015 -0.00005 2.64089 R40 2.61208 0.00008 -0.00007 0.00016 0.00009 2.61217 R41 2.04151 -0.00003 0.00002 -0.00007 -0.00005 2.04146 R42 2.04029 -0.00001 0.00000 -0.00001 -0.00001 2.04028 R43 2.62873 -0.00001 0.00010 -0.00009 0.00001 2.62874 R44 2.62680 -0.00007 -0.00002 -0.00011 -0.00013 2.62667 R45 2.61262 -0.00007 0.00003 -0.00013 -0.00010 2.61253 R46 2.03733 0.00001 -0.00001 0.00003 0.00002 2.03735 R47 2.61187 0.00001 0.00007 -0.00003 0.00004 2.61191 R48 2.62294 -0.00001 -0.00006 0.00002 -0.00003 2.62290 R49 2.04022 -0.00001 0.00002 -0.00003 -0.00001 2.04021 R50 2.60848 0.00002 0.00005 -0.00001 0.00004 2.60852 R51 2.04059 -0.00000 -0.00001 0.00001 -0.00001 2.04058 A1 1.56220 -0.00004 0.00005 -0.00015 -0.00010 1.56210 A2 1.85474 0.00001 -0.00024 0.00035 0.00011 1.85485 A3 1.91556 0.00008 -0.00023 0.00036 0.00013 1.91569 A4 2.12773 -0.00006 0.00007 -0.00030 -0.00023 2.12750 A5 2.23736 -0.00002 0.00016 -0.00011 0.00005 2.23741 A6 1.78497 -0.00009 0.00048 -0.00065 -0.00017 1.78480 A7 1.78557 -0.00010 0.00033 -0.00051 -0.00018 1.78539 A8 1.95806 0.00000 -0.00013 0.00011 -0.00002 1.95804 A9 2.01133 0.00010 -0.00053 0.00072 0.00019 2.01152 A10 2.12122 -0.00004 0.00030 -0.00035 -0.00005 2.12118 A11 2.15060 -0.00006 0.00023 -0.00037 -0.00014 2.15046 A12 1.92733 0.00001 -0.00005 0.00008 0.00003 1.92735 A13 2.13917 -0.00004 -0.00020 -0.00003 -0.00023 2.13894 A14 2.21661 0.00002 0.00024 -0.00004 0.00021 2.21681 A15 1.97133 0.00003 -0.00029 0.00042 0.00013 1.97146 A16 1.87823 -0.00003 0.00029 -0.00034 -0.00005 1.87818 A17 1.88588 -0.00002 -0.00009 -0.00010 -0.00019 1.88569 A18 1.93232 -0.00001 0.00005 -0.00003 0.00001 1.93234 A19 1.89586 0.00002 0.00018 -0.00004 0.00014 1.89601 A20 1.89856 0.00000 -0.00014 0.00008 -0.00006 1.89850 A21 1.91374 -0.00000 0.00000 0.00012 0.00013 1.91386 A22 1.92799 -0.00001 0.00006 -0.00003 0.00004 1.92803 A23 1.86733 0.00004 0.00006 0.00014 0.00020 1.86753 A24 1.90074 0.00004 0.00001 -0.00005 -0.00003 1.90071 A25 1.93931 -0.00002 -0.00019 0.00017 -0.00002 1.93929 A26 1.91481 -0.00004 0.00005 -0.00036 -0.00031 1.91450 A27 1.94133 0.00005 -0.00011 0.00036 0.00025 1.94158 A28 1.91639 -0.00001 0.00014 -0.00018 -0.00004 1.91634 A29 1.87986 -0.00003 0.00009 -0.00036 -0.00027 1.87959 A30 1.91618 -0.00002 0.00015 -0.00007 0.00009 1.91627 A31 1.91173 -0.00000 -0.00017 0.00019 0.00001 1.91174 A32 1.89753 0.00002 -0.00012 0.00006 -0.00006 1.89748 A33 1.91802 0.00005 0.00005 0.00015 0.00020 1.91822 A34 1.92631 0.00001 -0.00015 0.00015 -0.00000 1.92631 A35 1.92893 -0.00004 0.00005 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-3.13513 D24 0.00570 0.00001 -0.00002 0.00020 0.00018 0.00588 D25 3.13347 0.00003 -0.00031 0.00116 0.00085 3.13432 D26 -0.00604 -0.00001 -0.00032 0.00029 -0.00003 -0.00607 D27 -3.14062 0.00002 -0.00004 0.00093 0.00089 -3.13974 D28 0.01064 -0.00000 0.00013 -0.00014 -0.00002 0.01062 D29 -3.13871 -0.00000 -0.00001 -0.00013 -0.00013 -3.13884 D30 1.24856 0.00003 0.00074 0.00019 0.00093 1.24949 D31 -2.92316 0.00004 0.00082 0.00021 0.00103 -2.92213 D32 -0.81206 -0.00000 0.00077 -0.00016 0.00061 -0.81146 D33 -2.92696 0.00001 0.00094 0.00003 0.00096 -2.92599 D34 -0.81550 0.00001 0.00103 0.00004 0.00107 -0.81443 D35 1.29560 -0.00002 0.00098 -0.00033 0.00064 1.29625 D36 -0.84334 0.00002 0.00090 0.00009 0.00099 -0.84235 D37 1.26812 0.00003 0.00099 0.00010 0.00109 1.26922 D38 -2.90396 -0.00001 0.00094 -0.00027 0.00067 -2.90329 D39 -0.97876 -0.00001 -0.00117 0.00010 -0.00107 -0.97983 D40 1.14580 -0.00002 -0.00095 0.00013 -0.00082 1.14498 D41 -3.07384 -0.00002 -0.00096 -0.00011 -0.00107 -3.07491 D42 -3.08147 -0.00003 -0.00122 -0.00001 -0.00123 -3.08270 D43 -0.95691 -0.00003 -0.00100 0.00002 -0.00098 -0.95789 D44 1.10664 -0.00003 -0.00101 -0.00022 -0.00123 1.10541 D45 1.07568 -0.00000 -0.00103 0.00004 -0.00099 1.07469 D46 -3.08295 -0.00001 -0.00081 0.00007 -0.00074 -3.08369 D47 -1.01940 -0.00001 -0.00082 -0.00017 -0.00099 -1.02039 D48 0.08522 -0.00000 0.00038 -0.00026 0.00012 0.08533 D49 -3.06304 0.00000 0.00012 0.00002 0.00014 -3.06290 D50 2.17372 0.00000 0.00031 0.00008 0.00039 2.17411 D51 -0.97453 0.00001 0.00006 0.00035 0.00041 -0.97412 D52 -2.00666 0.00001 0.00024 -0.00011 0.00013 -2.00653 D53 1.12827 0.00002 -0.00002 0.00017 0.00015 1.12842 D54 1.01885 0.00001 0.00044 0.00041 0.00085 1.01970 D55 3.11285 0.00002 0.00041 0.00054 0.00096 3.11381 D56 -1.07471 0.00000 0.00027 0.00047 0.00075 -1.07396 D57 -1.10583 0.00001 0.00023 0.00045 0.00067 -1.10516 D58 0.98817 0.00002 0.00020 0.00058 0.00078 0.98895 D59 3.08379 0.00000 0.00006 0.00051 0.00057 3.08436 D60 3.09495 -0.00000 0.00038 0.00030 0.00068 3.09563 D61 -1.09424 0.00001 0.00036 0.00044 0.00079 -1.09345 D62 1.00138 -0.00001 0.00021 0.00037 0.00058 1.00196 D63 2.29344 -0.00001 0.00125 0.00057 0.00183 2.29526 D64 -0.85583 -0.00003 0.00095 -0.00012 0.00083 -0.85500 D65 -1.85022 0.00003 0.00132 0.00086 0.00217 -1.84805 D66 1.28370 0.00001 0.00101 0.00017 0.00117 1.28487 D67 0.24087 0.00003 0.00113 0.00108 0.00221 0.24307 D68 -2.90840 0.00000 0.00082 0.00039 0.00121 -2.90719 D69 -0.01029 0.00001 0.00013 -0.00007 0.00005 -0.01024 D70 3.13971 0.00001 0.00027 -0.00009 0.00018 3.13989 D71 3.11413 0.00000 -0.00027 -0.00002 -0.00029 3.11383 D72 -0.01906 -0.00001 -0.00013 -0.00004 -0.00017 -0.01923 D73 2.94637 0.00001 -0.00211 0.00057 -0.00154 2.94483 D74 -0.19389 0.00000 -0.00217 0.00044 -0.00173 -0.19562 D75 -0.20405 0.00001 -0.00226 0.00058 -0.00167 -0.20572 D76 2.93888 0.00001 -0.00232 0.00046 -0.00186 2.93702 D77 3.13793 -0.00001 -0.00022 -0.00017 -0.00038 3.13755 D78 -0.01749 -0.00001 -0.00024 -0.00026 -0.00050 -0.01799 D79 -0.00498 -0.00000 -0.00015 -0.00004 -0.00020 -0.00518 D80 3.12278 -0.00000 -0.00018 -0.00014 -0.00032 3.12246 D81 -3.14081 0.00001 0.00017 0.00028 0.00045 -3.14036 D82 -0.00586 0.00000 0.00012 0.00009 0.00021 -0.00565 D83 0.00209 0.00001 0.00010 0.00016 0.00026 0.00236 D84 3.13704 -0.00000 0.00006 -0.00003 0.00003 3.13707 D85 0.00462 -0.00000 0.00010 -0.00009 0.00001 0.00463 D86 3.13879 0.00000 0.00007 -0.00005 0.00002 3.13881 D87 -3.12332 -0.00000 0.00012 0.00001 0.00013 -3.12319 D88 0.01086 0.00000 0.00009 0.00005 0.00014 0.01099 D89 3.13784 -0.00000 0.00003 0.00001 0.00004 3.13788 D90 -0.00134 0.00000 0.00001 0.00011 0.00012 -0.00122 D91 0.00364 -0.00000 0.00006 -0.00003 0.00003 0.00367 D92 -3.13554 0.00000 0.00004 0.00007 0.00011 -3.13544 D93 -3.14068 0.00000 -0.00008 0.00010 0.00003 -3.14066 D94 0.00341 0.00000 0.00000 0.00007 0.00007 0.00348 D95 -0.00150 0.00000 -0.00006 0.00001 -0.00005 -0.00156 D96 -3.14060 0.00000 0.00002 -0.00002 -0.00000 -3.14060 D97 0.00110 -0.00000 0.00000 -0.00015 -0.00014 0.00096 D98 -3.13380 0.00000 0.00005 0.00005 0.00010 -3.13370 D99 3.14019 -0.00000 -0.00008 -0.00011 -0.00019 3.14000 D100 0.00528 0.00000 -0.00003 0.00008 0.00005 0.00533 D101 3.13373 0.00000 -0.00017 0.00020 0.00003 3.13377 D102 -0.00954 0.00001 0.00006 0.00004 0.00010 -0.00945 D103 -0.00153 -0.00000 0.00008 -0.00006 0.00002 -0.00152 D104 3.13837 -0.00000 0.00030 -0.00022 0.00008 3.13845 D105 0.02867 -0.00000 0.00038 -0.00042 -0.00004 0.02863 D106 -3.13424 0.00000 0.00008 0.00007 0.00016 -3.13408 D107 -3.11937 0.00000 0.00013 -0.00015 -0.00002 -3.11939 D108 0.00091 0.00001 -0.00017 0.00034 0.00018 0.00108 D109 3.14154 -0.00000 -0.00006 -0.00003 -0.00008 3.14145 D110 -0.00092 -0.00001 0.00006 -0.00029 -0.00023 -0.00115 D111 0.00164 -0.00000 -0.00028 0.00014 -0.00015 0.00149 D112 -3.14081 -0.00001 -0.00017 -0.00013 -0.00030 -3.14111 D113 -3.13848 0.00000 0.00001 0.00010 0.00010 -3.13837 D114 -0.00118 -0.00000 0.00014 -0.00012 0.00001 -0.00117 D115 0.00398 0.00001 -0.00011 0.00036 0.00025 0.00423 D116 3.14127 0.00001 0.00002 0.00014 0.00016 3.14143 D117 -0.00449 -0.00000 0.00002 -0.00008 -0.00006 -0.00455 D118 3.13430 -0.00001 0.00007 -0.00018 -0.00011 3.13420 D119 3.14146 0.00000 -0.00011 0.00014 0.00003 3.14149 D120 -0.00294 -0.00000 -0.00006 0.00004 -0.00001 -0.00295 D121 3.12263 -0.00000 -0.00018 0.00021 0.00004 3.12267 D122 0.00216 -0.00001 0.00012 -0.00027 -0.00016 0.00201 D123 -0.01622 0.00000 -0.00023 0.00031 0.00008 -0.01614 D124 -3.13669 -0.00000 0.00007 -0.00018 -0.00011 -3.13680 Item Value Threshold Converged? Maximum Force 0.000125 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.010423 0.000006 NO RMS Displacement 0.001773 0.000004 NO Predicted change in Energy=-8.677132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900363 8.107958 6.708170 2 9 0 -1.699790 11.028220 3.031957 3 9 0 2.323468 9.172015 -0.073240 4 8 0 1.178787 8.317472 4.493328 5 7 0 1.076839 11.288568 4.980859 6 7 0 2.362198 11.074866 5.328693 7 7 0 2.154368 13.028061 4.212550 8 7 0 -0.480313 7.325095 6.511483 9 7 0 3.574495 4.007447 12.025946 10 6 0 2.964252 12.145155 4.847482 11 6 0 0.973954 12.449550 4.314176 12 6 0 0.045146 10.314732 5.240278 13 6 0 0.064141 9.133974 4.239647 14 6 0 -1.256712 8.318001 4.395500 15 6 0 -1.258145 7.087458 3.487853 16 6 0 -1.427114 7.895411 5.824213 17 6 0 -2.168633 7.379411 8.073718 18 6 0 -0.876404 7.029213 7.795892 19 6 0 2.818963 4.519737 11.311173 20 6 0 0.069371 6.385213 8.712443 21 6 0 -0.204813 6.278528 10.080008 22 6 0 0.690272 5.665853 10.934895 23 6 0 1.888752 5.149675 10.431221 24 6 0 2.176044 5.253620 9.067526 25 6 0 1.271064 5.866013 8.220923 26 6 0 0.193252 9.629761 2.811838 27 6 0 1.222916 9.173006 1.995600 28 6 0 1.319266 9.628973 0.694030 29 6 0 0.424471 10.532989 0.153226 30 6 0 -0.604969 10.998691 0.959369 31 6 0 -0.698561 10.540943 2.258264 32 1 0 4.024432 12.296375 4.965762 33 1 0 0.034380 12.823456 3.942894 34 1 0 0.994140 7.856224 5.329360 35 1 0 -2.084308 8.972436 4.123353 36 1 0 -2.724839 7.238435 8.984099 37 1 0 -1.118971 6.688134 10.485304 38 1 0 0.471927 5.589975 11.990034 39 1 0 3.101602 4.853734 8.679630 40 1 0 1.486705 5.941435 7.165701 41 1 0 1.940223 8.467603 2.383176 42 1 0 0.535111 10.864295 -0.868344 43 1 0 -1.330376 11.710782 0.595028 44 1 0 -0.910024 10.831078 5.207222 45 1 0 0.196566 9.922709 6.243165 46 1 0 -0.406483 6.452141 3.723579 47 1 0 -2.172523 6.514178 3.628338 48 1 0 -1.193122 7.384414 2.442637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846014 0.000000 3 F 8.626016 5.410578 0.000000 4 O 4.646384 4.215445 4.784776 0.000000 5 N 5.377548 3.402304 5.619413 3.012556 0.000000 6 N 6.196777 4.666575 5.727409 3.114725 1.348630 7 N 7.482368 4.499744 5.767641 4.818739 2.185681 8 N 2.551117 5.225645 7.391271 2.794706 4.525114 9 N 9.328275 12.569852 13.214694 9.003114 10.434858 10 C 7.358997 5.128057 5.784779 4.238451 2.076983 11 C 6.292135 3.288339 5.640288 4.141029 1.342732 12 C 3.962396 2.903541 5.893219 2.414979 1.442236 13 C 3.991816 2.856245 4.868984 1.404801 2.493437 14 C 2.845022 3.066082 5.789358 2.437463 3.822614 15 C 3.756160 3.991554 5.463947 2.909046 5.032946 16 C 1.731190 4.205418 7.104684 2.956369 4.300529 17 C 1.711996 6.241232 9.474456 4.990428 5.948140 18 C 2.538353 6.274162 8.760937 4.097604 5.466414 19 C 8.171514 11.459708 12.308293 7.974709 9.430003 20 C 3.975459 7.546878 9.488701 4.771306 6.243605 21 C 4.688506 8.629575 10.856009 6.105952 7.262538 22 C 6.059846 9.844989 11.667885 6.983088 8.198470 23 C 6.748938 10.108612 11.256638 6.767390 8.249343 24 C 6.283606 9.208485 9.946314 5.595087 7.370868 25 C 4.971472 7.899350 8.990569 4.462413 6.319797 26 C 5.202667 2.363843 3.615387 2.349636 2.870021 27 C 6.351698 3.613595 2.343356 2.640554 3.661791 28 C 7.502576 4.066756 1.343851 4.021745 4.603252 29 C 7.739676 3.611763 2.347281 4.930922 4.929759 30 C 6.831829 2.344169 3.602606 4.781170 4.368626 31 C 5.528925 1.355913 4.054940 3.669301 3.335192 32 H 8.278382 6.173698 6.168180 4.914525 3.115158 33 H 6.204465 2.657070 5.890864 4.681510 2.126023 34 H 4.139039 4.753618 5.717212 0.972520 3.450982 35 H 2.845091 2.359078 6.089312 3.348679 4.011563 36 H 2.442689 7.130301 10.547963 6.047284 6.847063 37 H 4.410895 8.644425 11.379934 6.621043 7.502299 38 H 6.753567 10.702244 12.719347 8.008714 9.053641 39 H 7.106350 9.647480 9.791107 5.763664 7.693352 40 H 4.914216 7.288140 7.971141 3.589143 5.790800 41 H 6.501245 4.497486 2.584000 2.248347 3.930806 42 H 8.763757 4.498222 2.587320 5.970607 5.889537 43 H 7.267442 2.557534 4.499166 5.745189 5.020803 44 H 3.691839 2.322580 6.410245 3.345294 2.051381 45 H 3.619464 3.889754 6.707028 2.569723 2.057637 46 H 4.227168 4.805361 5.409823 2.566136 5.212680 47 H 3.543339 4.577743 6.401540 3.902738 5.931482 48 H 4.651125 3.725766 4.678841 3.271373 5.180513 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.851767 6.689579 0.000000 9 N 9.811792 12.018211 7.606415 0.000000 10 C 1.318921 1.355941 6.153610 10.868534 0.000000 11 C 2.201414 1.318476 5.762212 11.726181 2.082873 12 C 2.440153 3.587088 3.290896 9.913800 3.467841 13 C 3.199085 4.419694 2.954609 9.961442 4.224609 14 C 4.644099 5.818385 2.462934 10.007254 5.715587 15 C 5.691659 6.889208 3.131107 10.282991 6.727371 16 C 4.971253 6.462861 1.301551 8.865318 6.188573 17 C 6.459100 8.093466 2.300858 7.744273 7.711512 18 C 5.739592 7.616568 1.376277 6.843605 7.043907 19 C 8.886418 11.100618 6.464694 1.159384 9.997371 20 C 6.220905 8.289975 2.455556 5.377636 7.516329 21 C 7.222839 9.249271 3.729018 4.819507 8.475826 22 C 7.967575 10.076488 4.867230 3.501349 9.176543 23 C 7.833762 10.040488 5.070430 2.586419 9.015076 24 C 6.921013 9.165871 4.228545 3.501551 8.119316 25 C 6.057038 8.254830 2.849285 4.820608 7.326296 26 C 3.623150 4.166103 4.410505 11.311189 4.260223 27 C 4.003066 4.543558 5.168072 11.524789 4.472041 28 C 4.965724 4.962981 6.510692 12.849122 5.127213 29 C 5.552826 5.069126 7.178904 13.909236 5.575447 30 C 5.282128 4.723925 6.658590 13.740981 5.401032 31 C 4.368163 4.259600 5.336589 12.504126 4.763795 32 H 2.094476 2.144723 6.884447 10.897475 1.077422 33 H 3.224398 2.146841 6.090528 12.473578 3.140466 34 H 3.497318 5.416760 1.963040 8.143438 4.744310 35 H 5.064037 5.867063 3.315071 10.914400 6.006536 36 H 7.345621 8.949532 3.340544 7.705435 8.576320 37 H 7.612660 9.500361 4.074905 5.620345 8.845158 38 H 8.833494 10.892428 5.825111 3.483046 10.009901 39 H 7.104785 9.363316 4.861954 3.483914 8.238267 40 H 5.522065 7.706306 2.492324 5.632154 6.785531 41 H 3.956255 4.918359 4.920085 10.749272 4.543769 42 H 6.464197 5.754942 8.247356 14.917002 6.341293 43 H 6.037141 5.192796 7.413589 14.630961 6.059363 44 H 3.283538 3.899565 3.765324 10.638037 4.106852 45 H 2.617955 4.195188 2.697732 8.935395 3.814091 46 H 5.622416 7.073880 2.922313 9.526490 6.710844 47 H 6.652426 7.841809 3.440013 10.480064 7.718853 48 H 5.881245 6.796251 4.131238 11.223809 6.762521 11 12 13 14 15 11 C 0.000000 12 C 2.505553 0.000000 13 C 3.438947 1.547841 0.000000 14 C 4.695975 2.528917 1.560370 0.000000 15 C 5.866609 3.896775 2.549875 1.529072 0.000000 16 C 5.365214 2.891651 2.503743 1.499613 2.477885 17 C 7.050980 4.641692 4.771150 3.904080 4.684483 18 C 6.702703 4.263221 4.238104 3.656265 4.325311 19 C 10.735174 8.839219 8.881819 8.880566 9.188053 20 C 7.545807 5.243819 5.249916 4.912246 5.436155 21 C 8.527358 6.306854 6.506591 6.130218 6.724610 22 C 9.483298 7.379494 7.566125 7.320404 7.827881 23 C 9.567825 7.551330 7.585476 7.507473 7.865642 24 C 8.707512 6.693534 6.544135 6.557596 6.803628 25 C 7.661194 5.493470 5.290254 5.199591 5.503705 26 C 3.289032 2.527537 1.516942 2.516167 3.004472 27 C 4.021631 3.635741 2.525872 3.555152 3.568191 28 C 4.602212 4.770956 3.793648 4.696296 4.572505 29 C 4.613962 5.105842 4.334272 5.072419 5.081596 30 C 3.981548 4.383678 3.832115 4.406571 4.702937 31 C 3.266016 3.081668 2.546989 3.133813 3.708312 32 H 3.123050 4.453873 5.119759 6.636501 7.564565 33 H 1.077245 2.824361 3.701516 4.708598 5.897402 34 H 4.704216 2.636814 1.919640 2.480256 3.009142 35 H 4.634620 2.753880 2.157649 1.089617 2.153960 36 H 7.914858 5.581453 5.820765 4.937216 5.690580 37 H 8.698107 6.482104 6.811029 6.305644 7.010217 38 H 10.306532 8.250132 8.531982 8.252712 8.804696 39 H 9.015569 7.140978 6.874596 7.024942 7.138029 40 H 7.123880 4.991099 4.558266 4.566006 4.730130 41 H 4.529718 3.894385 2.722172 3.780505 3.654404 42 H 5.437291 6.152833 5.413630 6.115742 6.037940 43 H 4.437091 5.041762 4.676309 5.095094 5.454244 44 H 2.639386 1.086304 2.182971 2.663577 4.134260 45 H 3.272653 1.087379 2.157249 2.846220 4.212668 46 H 6.182502 4.174201 2.771289 2.157731 1.088358 47 H 6.752728 4.686216 3.498528 2.163568 1.088336 48 H 5.818460 4.236374 2.805515 2.165480 1.088526 16 17 18 19 20 16 C 0.000000 17 C 2.424125 0.000000 18 C 2.222859 1.367363 0.000000 19 C 7.715639 6.598103 5.684224 0.000000 20 C 3.586369 2.530822 1.466046 4.218252 0.000000 21 C 4.713823 3.015581 2.496347 3.708414 1.398855 22 C 5.964338 4.392716 3.763850 2.446731 2.417083 23 C 6.305439 5.195374 4.257195 1.427035 2.791218 24 C 5.520950 4.937900 3.753295 2.446606 2.417572 25 C 4.140391 3.760792 2.478972 3.709191 1.398294 26 C 3.835096 6.191119 5.722570 10.258918 6.734952 27 C 4.828372 7.187705 6.530419 10.534713 7.363316 28 C 6.071789 8.466745 7.875035 11.877589 8.739518 29 C 6.522674 8.910861 8.507589 12.899325 9.517896 30 C 5.828634 8.133769 7.910024 12.683060 9.047048 31 C 4.499513 6.780553 6.559664 11.427294 7.714676 32 H 7.058667 8.496468 7.731160 10.109080 8.038779 33 H 5.473659 7.180152 7.017718 11.445400 8.012540 34 H 2.471617 4.214497 3.204163 7.088315 3.803199 35 H 2.117736 4.260307 4.326972 9.774116 5.691379 36 H 3.478590 1.076120 2.207334 6.598510 2.934177 37 H 4.824753 2.719448 2.721784 4.570703 2.155680 38 H 6.851186 5.050957 4.634677 2.667365 3.396625 39 H 6.157474 5.875504 4.619333 2.667669 3.397194 40 H 3.756056 4.031596 2.676694 4.580510 2.144338 41 H 4.848412 7.102754 6.268959 9.801375 6.920697 42 H 7.579902 9.970713 9.579625 13.921567 10.586339 43 H 6.473854 8.682986 8.600908 13.555955 9.808843 44 H 3.044043 4.659924 4.599621 9.539213 5.745564 45 H 2.630930 3.925997 3.454641 7.858357 4.315946 46 H 2.745429 4.784215 4.139755 8.468132 5.011953 47 H 2.699130 4.528802 4.394735 9.376496 5.557953 48 H 3.427962 5.714956 5.374367 10.146631 6.473234 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404303 1.398743 0.000000 24 C 2.782811 2.421677 1.397500 0.000000 25 C 2.409270 2.782630 2.404184 1.382299 0.000000 26 C 8.013459 9.052273 9.000050 7.887693 6.677250 27 C 8.704830 9.617423 9.369644 8.141386 7.049337 28 C 10.081910 10.998967 10.733188 9.486476 8.415243 29 C 10.818385 11.832331 11.694502 10.507354 9.358692 30 C 10.277458 11.385427 11.408139 10.319016 9.088127 31 C 8.921415 10.048845 10.127052 9.087639 7.828645 32 H 8.958600 9.524232 9.247037 8.357117 7.715352 33 H 8.975381 10.027440 10.218806 9.388876 8.260564 34 H 5.147356 6.025951 5.844204 4.705776 3.521187 35 H 6.802307 8.064049 8.377822 7.511659 6.139907 36 H 2.910837 4.235753 5.267096 5.288204 4.293393 37 H 1.080614 2.126159 3.378784 3.863295 3.393460 38 H 2.140159 1.080162 2.152011 3.399735 3.862773 39 H 3.863092 3.400040 2.150967 1.080292 2.141493 40 H 3.386452 3.862263 3.384102 2.136636 1.079668 41 H 8.284592 9.085377 8.705304 7.420635 6.426144 42 H 11.892988 12.898230 12.734575 11.527959 10.399001 43 H 10.988227 12.146482 12.254045 11.214863 9.954049 44 H 6.705749 7.876974 8.209851 7.452100 6.204144 45 H 5.306837 6.354282 6.571542 5.804803 4.639272 46 H 6.361997 7.336498 7.208119 6.055053 4.835681 47 H 6.749183 7.893100 8.039592 7.076991 5.776698 48 H 7.780050 8.866740 8.849265 7.731799 6.462688 26 27 28 29 30 26 C 0.000000 27 C 1.391070 0.000000 28 C 2.398545 1.382489 0.000000 29 C 2.817357 2.425162 1.382162 0.000000 30 C 2.437779 2.783534 2.376808 1.387981 0.000000 31 C 1.389974 2.373250 2.711115 2.385886 1.380371 32 H 5.140833 5.140602 5.716699 6.263366 6.258316 33 H 3.391787 4.304690 4.734002 4.445221 3.555271 34 H 3.181945 3.591686 4.973393 5.855080 5.615076 35 H 2.709138 3.937676 4.876025 4.948860 4.037939 36 H 7.233983 8.256297 9.528626 9.937634 9.112062 37 H 8.322090 9.150633 10.510118 11.131799 10.468454 38 H 10.031790 10.643815 12.026271 12.827536 12.332457 39 H 8.105549 8.176908 9.473618 10.588699 10.540474 40 H 5.850888 6.102670 7.450403 8.448995 8.274630 41 H 2.141557 1.078118 2.141865 3.396469 3.861559 42 H 3.896752 3.396426 2.140545 1.079634 2.158327 43 H 3.400932 3.862798 3.371103 2.159138 1.079830 44 H 2.897973 4.196802 5.175297 5.235706 4.262090 45 H 3.443812 4.433650 5.669184 6.124683 5.451486 46 H 3.359795 3.611642 4.716847 5.485547 5.324601 47 H 3.996301 4.611313 5.523107 5.913681 5.448989 48 H 2.664568 3.039101 3.795756 4.215629 3.950824 31 32 33 34 35 31 C 0.000000 32 H 5.720030 0.000000 33 H 2.930024 4.152661 0.000000 34 H 4.416399 5.387932 5.245647 0.000000 35 H 2.803403 7.005350 4.399063 3.489588 0.000000 36 H 7.762037 9.342508 8.013706 5.250675 5.200374 37 H 9.094232 9.400654 9.042981 5.693279 6.828200 38 H 10.981323 10.341010 10.829181 7.055010 8.936445 39 H 9.381872 8.368831 9.765295 4.967962 8.038471 40 H 7.072043 7.187841 7.736792 2.698367 5.585247 41 H 3.358202 5.066871 5.003840 3.154181 4.413606 42 H 3.376711 6.947158 5.218913 6.904400 5.946220 43 H 2.129336 6.936873 3.782698 6.532603 4.529463 44 H 2.970732 5.153082 2.541652 3.534192 2.451176 45 H 4.130726 4.681732 3.705656 2.396147 3.255612 46 H 4.353247 7.438488 6.390314 2.551809 3.053982 47 H 4.501612 8.580488 6.691513 3.836968 2.509154 48 H 3.200353 7.597130 5.774141 3.652382 2.478070 36 37 38 39 40 36 H 0.000000 37 H 2.266111 0.000000 38 H 4.687471 2.449719 0.000000 39 H 6.302929 4.943553 4.291388 0.000000 40 H 4.767168 4.285659 4.942417 2.466367 0.000000 41 H 8.175930 8.841360 10.135500 7.352155 5.427683 42 H 10.992941 12.209898 13.898213 11.570546 9.470267 43 H 9.608482 11.094559 13.059814 11.490097 9.186678 44 H 5.519550 6.713105 8.682481 7.992459 5.786930 45 H 4.822100 5.494438 7.202424 6.330095 4.285566 46 H 5.802250 6.803253 8.357584 6.278854 3.961462 47 H 5.432658 6.939612 8.818460 7.489261 5.121614 48 H 6.719985 8.073091 9.856226 7.984302 5.618807 41 42 43 44 45 41 H 0.000000 42 H 4.276781 0.000000 43 H 4.940901 2.517546 0.000000 44 H 4.656733 6.245160 4.714118 0.000000 45 H 4.478525 7.181557 6.118023 1.767160 0.000000 46 H 3.371319 6.437349 6.188273 4.650789 4.330915 47 H 4.720273 6.817254 6.075762 4.766802 4.905914 48 H 3.315823 5.104797 4.706374 4.427479 4.776839 46 47 48 46 H 0.000000 47 H 1.769695 0.000000 48 H 1.768827 1.767039 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389503 0.0703848 0.0657581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6405273066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6006753516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000597 -0.000067 -0.000283 Rot= 1.000000 -0.000010 0.000010 -0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2099 333. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1337 256. Error on total polarization charges = 0.01026 SCF Done: E(RPW6B95D3) = -1797.55918397 A.U. after 7 cycles NFock= 7 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 -0.000028029 -0.000014090 -0.000005947 2 9 -0.000000864 0.000008269 -0.000027272 3 9 0.000039433 -0.000020563 -0.000028812 4 8 0.000022803 -0.000025506 -0.000020703 5 7 0.000026980 0.000120787 -0.000007635 6 7 0.000019332 -0.000041681 0.000018762 7 7 0.000052774 0.000046009 -0.000027506 8 7 -0.000051039 0.000018351 -0.000014540 9 7 -0.000003053 0.000017877 0.000005469 10 6 -0.000039753 -0.000036199 0.000002114 11 6 -0.000005574 -0.000049311 0.000033448 12 6 -0.000016695 -0.000065816 -0.000001052 13 6 -0.000080498 0.000075545 -0.000035413 14 6 -0.000008162 -0.000021286 -0.000023316 15 6 0.000013019 0.000013632 0.000020561 16 6 0.000102310 -0.000005315 -0.000004508 17 6 0.000005689 0.000029716 -0.000013674 18 6 0.000014244 -0.000032923 0.000027398 19 6 0.000007914 -0.000061769 -0.000013025 20 6 0.000008257 -0.000001000 -0.000013309 21 6 -0.000002755 -0.000008167 -0.000035490 22 6 0.000036296 -0.000015826 -0.000008258 23 6 -0.000026253 0.000026862 0.000008651 24 6 0.000009665 -0.000014299 0.000028488 25 6 -0.000048198 0.000027927 0.000018949 26 6 0.000026611 -0.000040363 0.000014139 27 6 -0.000002266 0.000005691 -0.000004188 28 6 -0.000064352 0.000022448 0.000079363 29 6 0.000011239 -0.000007142 -0.000018723 30 6 0.000004716 -0.000000138 -0.000009396 31 6 -0.000013725 0.000013187 0.000029771 32 1 0.000002468 0.000000012 -0.000002647 33 1 0.000006308 -0.000007461 0.000000300 34 1 -0.000002726 0.000009848 -0.000000341 35 1 0.000000684 0.000012080 0.000013778 36 1 0.000002747 0.000011869 -0.000003523 37 1 -0.000000282 0.000001333 0.000002976 38 1 0.000004783 -0.000002307 -0.000006176 39 1 -0.000012576 -0.000001796 0.000003237 40 1 -0.000004118 -0.000001257 -0.000001989 41 1 0.000008896 -0.000011343 -0.000008009 42 1 -0.000005391 0.000002305 0.000005550 43 1 0.000002723 0.000004809 0.000001286 44 1 0.000009269 0.000012252 0.000018438 45 1 0.000019878 0.000002542 -0.000004734 46 1 -0.000014685 -0.000002609 -0.000002122 47 1 -0.000021709 -0.000003607 -0.000001349 48 1 -0.000006334 0.000008421 0.000010978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120787 RMS 0.000027044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061055 RMS 0.000016079 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= -8.67D-07 DEPred=-8.68D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 9.82D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00240 0.00369 0.00410 0.00688 0.00784 Eigenvalues --- 0.01089 0.01188 0.01344 0.01661 0.01693 Eigenvalues --- 0.01802 0.01843 0.01888 0.02110 0.02121 Eigenvalues --- 0.02153 0.02186 0.02191 0.02225 0.02227 Eigenvalues --- 0.02237 0.02256 0.02257 0.02263 0.02269 Eigenvalues --- 0.02281 0.02296 0.02300 0.02315 0.02317 Eigenvalues --- 0.02324 0.02412 0.02484 0.02553 0.02608 Eigenvalues --- 0.03670 0.03941 0.04579 0.05018 0.05189 Eigenvalues --- 0.05472 0.05624 0.05697 0.05938 0.06890 Eigenvalues --- 0.07059 0.07831 0.08440 0.09609 0.12755 Eigenvalues --- 0.15752 0.15855 0.15879 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16017 0.16097 0.16176 0.17014 Eigenvalues --- 0.18854 0.19448 0.20999 0.22012 0.22388 Eigenvalues --- 0.22529 0.22921 0.23428 0.23541 0.23766 Eigenvalues --- 0.23925 0.24407 0.24599 0.24984 0.25000 Eigenvalues --- 0.25005 0.25166 0.25476 0.26154 0.26752 Eigenvalues --- 0.29105 0.29448 0.30069 0.30702 0.31077 Eigenvalues --- 0.32096 0.33454 0.34816 0.34916 0.34984 Eigenvalues --- 0.35048 0.35111 0.35298 0.35443 0.35831 Eigenvalues --- 0.35950 0.35956 0.35995 0.36010 0.36045 Eigenvalues --- 0.36238 0.36294 0.36465 0.36479 0.37400 Eigenvalues --- 0.38993 0.39909 0.41303 0.42159 0.42918 Eigenvalues --- 0.43542 0.44458 0.45201 0.46095 0.46768 Eigenvalues --- 0.47217 0.47302 0.47546 0.47826 0.48355 Eigenvalues --- 0.48455 0.48962 0.49265 0.50081 0.52903 Eigenvalues --- 0.53129 0.53706 0.54557 0.56651 0.60194 Eigenvalues --- 0.64290 0.66794 1.28572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.71622353D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23553 0.12986 -0.30671 -0.07298 -0.06817 RFO-DIIS coefs: -0.02644 0.02330 0.09418 -0.00430 -0.00426 Iteration 1 RMS(Cart)= 0.00142584 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27147 0.00001 0.00013 -0.00005 0.00008 3.27155 R2 3.23520 -0.00001 -0.00009 0.00003 -0.00006 3.23514 R3 2.56230 -0.00001 -0.00009 0.00005 -0.00005 2.56226 R4 2.53951 0.00005 0.00004 0.00004 0.00008 2.53959 R5 2.65469 0.00002 0.00003 0.00001 0.00004 2.65473 R6 1.83780 -0.00000 -0.00004 -0.00000 -0.00004 1.83776 R7 2.54854 -0.00000 -0.00004 0.00004 0.00000 2.54854 R8 2.53740 -0.00004 -0.00001 -0.00007 -0.00008 2.53732 R9 2.72543 0.00005 0.00009 0.00004 0.00013 2.72556 R10 2.49240 -0.00001 -0.00005 0.00002 -0.00003 2.49237 R11 2.56236 0.00001 0.00011 -0.00005 0.00006 2.56242 R12 2.49156 0.00003 -0.00001 0.00007 0.00007 2.49163 R13 2.45957 -0.00002 -0.00001 -0.00003 -0.00004 2.45954 R14 2.60079 0.00002 0.00006 0.00001 0.00007 2.60086 R15 2.19092 -0.00001 0.00005 -0.00004 0.00001 2.19093 R16 2.03603 -0.00000 -0.00001 0.00001 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00001 0.00002 2.03571 R18 2.92500 0.00002 0.00013 -0.00006 0.00007 2.92506 R19 2.05282 -0.00000 -0.00005 0.00005 0.00000 2.05282 R20 2.05485 -0.00000 -0.00004 0.00002 -0.00002 2.05483 R21 2.94867 -0.00001 0.00011 -0.00009 0.00002 2.94869 R22 2.86660 -0.00004 -0.00000 -0.00012 -0.00012 2.86649 R23 2.88953 -0.00002 -0.00001 -0.00004 -0.00005 2.88947 R24 2.83386 -0.00002 -0.00002 -0.00004 -0.00005 2.83380 R25 2.05908 0.00000 -0.00005 0.00004 -0.00001 2.05907 R26 2.05670 -0.00001 -0.00001 -0.00001 -0.00002 2.05668 R27 2.05666 0.00002 -0.00002 0.00007 0.00005 2.05670 R28 2.05702 -0.00001 0.00001 -0.00003 -0.00002 2.05699 R29 2.58394 0.00000 -0.00000 0.00000 0.00000 2.58394 R30 2.03357 -0.00001 -0.00000 -0.00002 -0.00002 2.03355 R31 2.77043 0.00000 0.00003 -0.00001 0.00002 2.77044 R32 2.69671 0.00002 -0.00009 0.00011 0.00002 2.69672 R33 2.64345 -0.00002 0.00008 -0.00008 -0.00001 2.64344 R34 2.64239 -0.00004 0.00008 -0.00014 -0.00007 2.64233 R35 2.60986 0.00002 0.00001 0.00005 0.00005 2.60991 R36 2.04206 0.00000 -0.00003 0.00003 -0.00000 2.04206 R37 2.64324 -0.00004 0.00007 -0.00013 -0.00006 2.64318 R38 2.04121 -0.00001 -0.00001 -0.00001 -0.00002 2.04119 R39 2.64089 -0.00002 0.00004 -0.00008 -0.00004 2.64085 R40 2.61217 0.00003 -0.00000 0.00006 0.00006 2.61222 R41 2.04146 -0.00001 -0.00001 -0.00002 -0.00003 2.04142 R42 2.04028 0.00000 -0.00003 0.00002 -0.00001 2.04026 R43 2.62874 -0.00001 0.00006 -0.00007 -0.00000 2.62874 R44 2.62667 0.00003 -0.00008 0.00008 -0.00000 2.62667 R45 2.61253 -0.00004 -0.00001 -0.00007 -0.00008 2.61244 R46 2.03735 0.00001 0.00002 0.00001 0.00003 2.03738 R47 2.61191 -0.00001 0.00008 -0.00006 0.00001 2.61192 R48 2.62290 -0.00001 -0.00005 0.00002 -0.00003 2.62287 R49 2.04021 -0.00001 0.00002 -0.00002 -0.00001 2.04021 R50 2.60852 0.00001 0.00005 -0.00000 0.00004 2.60856 R51 2.04058 0.00000 -0.00001 0.00001 -0.00000 2.04058 A1 1.56210 -0.00001 -0.00004 0.00001 -0.00004 1.56206 A2 1.85485 -0.00001 -0.00001 -0.00002 -0.00003 1.85482 A3 1.91569 0.00002 0.00010 -0.00004 0.00005 1.91575 A4 2.12750 -0.00005 -0.00021 0.00002 -0.00019 2.12731 A5 2.23741 0.00003 0.00010 0.00000 0.00011 2.23751 A6 1.78480 -0.00003 -0.00013 0.00007 -0.00006 1.78474 A7 1.78539 -0.00004 -0.00014 0.00005 -0.00009 1.78530 A8 1.95804 0.00001 -0.00009 0.00011 0.00002 1.95806 A9 2.01152 0.00003 0.00015 -0.00008 0.00007 2.01159 A10 2.12118 -0.00001 -0.00007 0.00008 0.00001 2.12119 A11 2.15046 -0.00002 -0.00008 0.00000 -0.00008 2.15038 A12 1.92735 0.00001 0.00002 0.00000 0.00002 1.92738 A13 2.13894 -0.00001 -0.00010 -0.00004 -0.00014 2.13880 A14 2.21681 0.00000 0.00008 0.00005 0.00012 2.21693 A15 1.97146 0.00002 -0.00005 0.00012 0.00007 1.97153 A16 1.87818 -0.00001 0.00009 -0.00004 0.00005 1.87823 A17 1.88569 -0.00002 -0.00009 -0.00013 -0.00022 1.88548 A18 1.93234 0.00001 0.00004 0.00007 0.00011 1.93245 A19 1.89601 -0.00001 0.00017 -0.00014 0.00003 1.89604 A20 1.89850 0.00000 -0.00017 0.00011 -0.00006 1.89844 A21 1.91386 -0.00001 0.00018 -0.00020 -0.00002 1.91384 A22 1.92803 -0.00000 -0.00005 -0.00012 -0.00017 1.92786 A23 1.86753 -0.00003 0.00008 -0.00028 -0.00020 1.86733 A24 1.90071 0.00000 0.00002 0.00011 0.00013 1.90084 A25 1.93929 0.00004 -0.00012 0.00028 0.00017 1.93945 A26 1.91450 0.00000 -0.00011 0.00020 0.00008 1.91458 A27 1.94158 0.00002 -0.00004 0.00017 0.00013 1.94170 A28 1.91634 -0.00001 -0.00015 0.00010 -0.00005 1.91629 A29 1.87959 -0.00000 0.00005 -0.00008 -0.00003 1.87956 A30 1.91627 -0.00001 0.00028 -0.00022 0.00006 1.91633 A31 1.91174 -0.00000 -0.00008 0.00007 -0.00000 1.91174 A32 1.89748 0.00000 -0.00007 -0.00003 -0.00011 1.89737 A33 1.91822 0.00001 0.00016 -0.00000 0.00016 1.91837 A34 1.92631 0.00000 -0.00011 0.00008 -0.00002 1.92629 A35 1.92877 -0.00001 -0.00006 -0.00007 -0.00012 1.92864 A36 1.89864 -0.00001 0.00001 -0.00001 -0.00000 1.89864 A37 1.89703 0.00000 0.00007 -0.00002 0.00005 1.89708 A38 1.89424 0.00000 -0.00007 0.00001 -0.00006 1.89418 A39 1.98584 0.00000 0.00005 -0.00004 0.00001 1.98585 A40 2.15145 -0.00006 -0.00031 -0.00008 -0.00039 2.15106 A41 2.14587 0.00006 0.00026 0.00011 0.00037 2.14624 A42 1.92928 0.00002 0.00005 0.00004 0.00009 1.92936 A43 2.10554 -0.00001 -0.00006 -0.00002 -0.00008 2.10546 A44 2.24824 -0.00000 0.00001 -0.00003 -0.00001 2.24822 A45 1.98947 -0.00002 0.00003 -0.00010 -0.00007 1.98939 A46 2.08544 0.00002 0.00005 0.00006 0.00012 2.08556 A47 2.20825 0.00000 -0.00009 0.00004 -0.00004 2.20820 A48 2.11561 0.00001 -0.00002 0.00005 0.00003 2.11564 A49 2.09181 0.00001 0.00003 0.00004 0.00007 2.09188 A50 2.07577 -0.00002 -0.00000 -0.00010 -0.00010 2.07567 A51 2.10825 0.00001 -0.00000 0.00005 0.00005 2.10830 A52 2.09853 -0.00000 0.00007 -0.00005 0.00002 2.09855 A53 2.07632 -0.00001 -0.00007 0.00000 -0.00007 2.07625 A54 2.08993 0.00001 -0.00005 0.00008 0.00002 2.08995 A55 2.09996 -0.00000 -0.00006 0.00005 -0.00000 2.09996 A56 2.09327 -0.00001 0.00011 -0.00013 -0.00002 2.09325 A57 2.09368 0.00002 -0.00007 0.00009 0.00002 2.09370 A58 2.09502 0.00000 -0.00003 0.00006 0.00003 2.09505 A59 2.09448 -0.00002 0.00010 -0.00016 -0.00005 2.09443 A60 2.08979 0.00001 -0.00009 0.00010 0.00001 2.08981 A61 2.09322 -0.00001 0.00012 -0.00012 0.00000 2.09322 A62 2.10017 -0.00000 -0.00003 0.00002 -0.00001 2.10016 A63 2.10814 0.00001 0.00004 0.00003 0.00007 2.10820 A64 2.08204 -0.00001 0.00002 -0.00005 -0.00003 2.08201 A65 2.09299 -0.00000 -0.00006 0.00003 -0.00004 2.09295 A66 2.10363 -0.00006 0.00019 -0.00024 -0.00005 2.10358 A67 2.13472 0.00006 -0.00013 0.00018 0.00005 2.13477 A68 2.04482 0.00000 -0.00006 0.00006 -0.00000 2.04482 A69 2.08946 0.00000 0.00003 -0.00004 -0.00001 2.08945 A70 2.09021 0.00001 0.00006 0.00004 0.00010 2.09031 A71 2.10352 -0.00001 -0.00009 0.00000 -0.00009 2.10343 A72 2.06856 -0.00001 -0.00002 -0.00003 -0.00005 2.06851 A73 2.07461 -0.00001 0.00004 -0.00005 -0.00000 2.07461 A74 2.14001 0.00002 -0.00002 0.00007 0.00005 2.14006 A75 2.06276 -0.00001 0.00001 -0.00004 -0.00003 2.06273 A76 2.09971 0.00001 0.00001 0.00003 0.00005 2.09976 A77 2.12071 -0.00000 -0.00002 0.00001 -0.00001 2.12069 A78 2.07778 0.00000 -0.00003 0.00003 0.00001 2.07779 A79 2.12180 -0.00000 0.00000 -0.00001 -0.00001 2.12179 A80 2.08360 -0.00000 0.00003 -0.00003 -0.00000 2.08360 A81 2.07385 0.00004 -0.00011 0.00016 0.00005 2.07390 A82 2.05762 -0.00002 0.00003 -0.00007 -0.00004 2.05758 A83 2.15153 -0.00002 0.00008 -0.00009 -0.00001 2.15152 A84 3.14165 -0.00002 0.00087 -0.00076 0.00011 3.14176 A85 3.14219 -0.00004 -0.00101 -0.00015 -0.00116 3.14103 D1 0.00026 0.00001 -0.00048 0.00096 0.00048 0.00074 D2 3.13390 0.00000 -0.00028 0.00017 -0.00011 3.13379 D3 0.00559 -0.00001 0.00043 -0.00090 -0.00047 0.00513 D4 -3.12013 -0.00001 0.00023 -0.00048 -0.00025 -3.12038 D5 1.24359 -0.00001 -0.00115 0.00016 -0.00099 1.24260 D6 -0.85139 -0.00001 -0.00126 0.00022 -0.00104 -0.85243 D7 -2.93455 0.00001 -0.00114 0.00022 -0.00092 -2.93547 D8 0.00637 -0.00000 0.00007 -0.00002 0.00005 0.00642 D9 3.07669 -0.00000 -0.00000 -0.00036 -0.00036 3.07633 D10 -0.00813 0.00000 -0.00010 0.00007 -0.00003 -0.00815 D11 -3.13726 -0.00001 0.00013 -0.00055 -0.00042 -3.13768 D12 -3.07272 0.00001 -0.00001 0.00044 0.00043 -3.07229 D13 0.08133 0.00000 0.00022 -0.00018 0.00004 0.08137 D14 -1.34906 0.00001 -0.00061 0.00031 -0.00029 -1.34935 D15 2.79587 -0.00001 -0.00068 0.00017 -0.00051 2.79536 D16 0.74870 0.00000 -0.00048 0.00013 -0.00035 0.74834 D17 1.70716 0.00001 -0.00069 -0.00010 -0.00079 1.70637 D18 -0.43109 -0.00002 -0.00077 -0.00024 -0.00101 -0.43210 D19 -2.47827 -0.00000 -0.00057 -0.00028 -0.00085 -2.47912 D20 -0.00279 -0.00000 -0.00002 -0.00004 -0.00006 -0.00285 D21 3.13064 -0.00000 0.00010 -0.00013 -0.00003 3.13062 D22 -0.00185 0.00000 -0.00004 0.00008 0.00004 -0.00180 D23 -3.13513 0.00000 -0.00016 0.00017 0.00001 -3.13512 D24 0.00588 -0.00000 0.00008 -0.00009 -0.00001 0.00587 D25 3.13432 0.00001 -0.00016 0.00057 0.00041 3.13473 D26 -0.00607 -0.00001 0.00039 -0.00074 -0.00035 -0.00642 D27 -3.13974 0.00000 0.00019 0.00005 0.00024 -3.13950 D28 0.01062 -0.00000 -0.00004 0.00002 -0.00002 0.01060 D29 -3.13884 0.00000 -0.00011 0.00032 0.00021 -3.13864 D30 1.24949 -0.00002 0.00044 -0.00041 0.00002 1.24951 D31 -2.92213 -0.00002 0.00050 -0.00061 -0.00012 -2.92225 D32 -0.81146 0.00000 0.00030 -0.00012 0.00018 -0.81128 D33 -2.92599 -0.00000 0.00054 -0.00033 0.00022 -2.92578 D34 -0.81443 -0.00001 0.00061 -0.00053 0.00008 -0.81435 D35 1.29625 0.00002 0.00041 -0.00003 0.00038 1.29662 D36 -0.84235 0.00000 0.00046 -0.00023 0.00023 -0.84212 D37 1.26922 -0.00001 0.00052 -0.00043 0.00009 1.26931 D38 -2.90329 0.00002 0.00032 0.00006 0.00038 -2.90291 D39 -0.97983 0.00001 -0.00039 0.00021 -0.00019 -0.98002 D40 1.14498 0.00000 -0.00017 0.00011 -0.00006 1.14492 D41 -3.07491 0.00000 -0.00031 0.00007 -0.00024 -3.07514 D42 -3.08270 0.00002 -0.00060 0.00046 -0.00014 -3.08284 D43 -0.95789 0.00002 -0.00038 0.00036 -0.00002 -0.95790 D44 1.10541 0.00002 -0.00051 0.00032 -0.00019 1.10522 D45 1.07469 -0.00002 -0.00040 -0.00009 -0.00048 1.07420 D46 -3.08369 -0.00003 -0.00017 -0.00018 -0.00036 -3.08404 D47 -1.02039 -0.00003 -0.00031 -0.00022 -0.00053 -1.02092 D48 0.08533 -0.00001 -0.00013 -0.00012 -0.00026 0.08508 D49 -3.06290 -0.00001 -0.00030 0.00011 -0.00020 -3.06310 D50 2.17411 -0.00002 0.00007 -0.00038 -0.00031 2.17380 D51 -0.97412 -0.00002 -0.00010 -0.00015 -0.00025 -0.97438 D52 -2.00653 0.00001 -0.00005 0.00007 0.00002 -2.00652 D53 1.12842 0.00001 -0.00023 0.00030 0.00008 1.12849 D54 1.01970 -0.00000 0.00081 0.00000 0.00081 1.02051 D55 3.11381 0.00000 0.00086 0.00004 0.00089 3.11471 D56 -1.07396 -0.00000 0.00066 0.00007 0.00073 -1.07324 D57 -1.10516 0.00000 0.00084 -0.00008 0.00076 -1.10440 D58 0.98895 0.00000 0.00088 -0.00005 0.00084 0.98979 D59 3.08436 -0.00000 0.00069 -0.00002 0.00067 3.08503 D60 3.09563 0.00001 0.00080 0.00005 0.00085 3.09648 D61 -1.09345 0.00001 0.00085 0.00008 0.00093 -1.09251 D62 1.00196 0.00000 0.00065 0.00011 0.00076 1.00273 D63 2.29526 0.00001 0.00033 0.00091 0.00124 2.29650 D64 -0.85500 -0.00000 0.00055 0.00004 0.00059 -0.85441 D65 -1.84805 0.00002 0.00036 0.00104 0.00140 -1.84665 D66 1.28487 0.00001 0.00058 0.00017 0.00075 1.28562 D67 0.24307 0.00001 0.00039 0.00098 0.00137 0.24444 D68 -2.90719 0.00001 0.00061 0.00011 0.00072 -2.90647 D69 -0.01024 0.00001 -0.00032 0.00070 0.00038 -0.00986 D70 3.13989 0.00000 -0.00025 0.00038 0.00013 3.14002 D71 3.11383 0.00000 -0.00009 0.00023 0.00014 3.11397 D72 -0.01923 -0.00000 -0.00002 -0.00008 -0.00011 -0.01933 D73 2.94483 0.00001 0.00116 0.00024 0.00140 2.94622 D74 -0.19562 0.00001 0.00110 0.00027 0.00136 -0.19425 D75 -0.20572 0.00001 0.00109 0.00057 0.00166 -0.20407 D76 2.93702 0.00001 0.00102 0.00060 0.00162 2.93864 D77 3.13755 0.00000 -0.00003 -0.00001 -0.00004 3.13752 D78 -0.01799 -0.00000 0.00010 -0.00011 -0.00001 -0.01800 D79 -0.00518 -0.00000 0.00004 -0.00004 -0.00000 -0.00518 D80 3.12246 -0.00000 0.00017 -0.00014 0.00003 3.12249 D81 -3.14036 0.00000 0.00006 0.00003 0.00009 -3.14027 D82 -0.00565 0.00000 -0.00003 0.00003 0.00001 -0.00564 D83 0.00236 0.00000 -0.00000 0.00006 0.00006 0.00241 D84 3.13707 0.00000 -0.00009 0.00006 -0.00002 3.13704 D85 0.00463 -0.00000 -0.00006 -0.00001 -0.00007 0.00456 D86 3.13881 -0.00000 0.00006 -0.00004 0.00001 3.13882 D87 -3.12319 -0.00000 -0.00018 0.00008 -0.00010 -3.12329 D88 0.01099 0.00000 -0.00007 0.00005 -0.00002 0.01098 D89 3.13788 0.00000 0.00008 0.00001 0.00009 3.13797 D90 -0.00122 0.00000 0.00004 0.00005 0.00009 -0.00114 D91 0.00367 0.00000 -0.00004 0.00004 0.00001 0.00368 D92 -3.13544 0.00000 -0.00008 0.00008 0.00001 -3.13543 D93 -3.14066 -0.00000 -0.00004 0.00000 -0.00004 -3.14070 D94 0.00348 -0.00000 0.00001 -0.00002 -0.00001 0.00347 D95 -0.00156 -0.00000 0.00000 -0.00003 -0.00003 -0.00159 D96 -3.14060 -0.00000 0.00005 -0.00006 -0.00001 -3.14061 D97 0.00096 0.00000 -0.00002 -0.00002 -0.00004 0.00092 D98 -3.13370 0.00000 0.00007 -0.00003 0.00004 -3.13366 D99 3.14000 -0.00000 -0.00006 0.00000 -0.00006 3.13994 D100 0.00533 -0.00000 0.00002 -0.00000 0.00002 0.00535 D101 3.13377 -0.00000 -0.00005 0.00007 0.00002 3.13379 D102 -0.00945 -0.00000 0.00013 -0.00003 0.00010 -0.00935 D103 -0.00152 0.00000 0.00011 -0.00015 -0.00003 -0.00155 D104 3.13845 0.00000 0.00030 -0.00025 0.00004 3.13850 D105 0.02863 -0.00000 0.00021 -0.00021 0.00000 0.02863 D106 -3.13408 0.00000 0.00007 0.00003 0.00010 -3.13398 D107 -3.11939 -0.00000 0.00005 0.00001 0.00006 -3.11934 D108 0.00108 0.00000 -0.00010 0.00025 0.00015 0.00124 D109 3.14145 -0.00000 -0.00006 0.00001 -0.00005 3.14140 D110 -0.00115 -0.00000 -0.00009 -0.00004 -0.00013 -0.00127 D111 0.00149 -0.00000 -0.00025 0.00012 -0.00013 0.00137 D112 -3.14111 -0.00000 -0.00027 0.00007 -0.00020 -3.14131 D113 -3.13837 0.00000 0.00001 0.00008 0.00009 -3.13829 D114 -0.00117 0.00000 0.00007 -0.00004 0.00003 -0.00114 D115 0.00423 0.00000 0.00004 0.00013 0.00016 0.00440 D116 3.14143 0.00000 0.00010 0.00001 0.00010 3.14154 D117 -0.00455 0.00000 -0.00002 -0.00003 -0.00004 -0.00459 D118 3.13420 0.00000 0.00002 -0.00009 -0.00008 3.13412 D119 3.14149 0.00000 -0.00008 0.00009 0.00002 3.14151 D120 -0.00295 0.00000 -0.00004 0.00003 -0.00002 -0.00297 D121 3.12267 0.00000 -0.00009 0.00008 -0.00002 3.12265 D122 0.00201 -0.00000 0.00005 -0.00017 -0.00012 0.00189 D123 -0.01614 0.00000 -0.00013 0.00014 0.00002 -0.01613 D124 -3.13680 -0.00000 0.00002 -0.00010 -0.00008 -3.13688 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.007877 0.000006 NO RMS Displacement 0.001426 0.000004 NO Predicted change in Energy=-2.991675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900755 8.106512 6.707713 2 9 0 -1.699798 11.028829 3.031991 3 9 0 2.322925 9.171830 -0.073389 4 8 0 1.178310 8.317133 4.492653 5 7 0 1.077521 11.288283 4.980979 6 7 0 2.362799 11.074017 5.328768 7 7 0 2.155798 13.027065 4.212079 8 7 0 -0.480131 7.325211 6.511488 9 7 0 3.575208 4.009397 12.026998 10 6 0 2.965281 12.143905 4.847240 11 6 0 0.975109 12.449084 4.313989 12 6 0 0.045571 10.314628 5.240435 13 6 0 0.063843 9.134078 4.239490 14 6 0 -1.257100 8.318276 4.395550 15 6 0 -1.259307 7.088088 3.487472 16 6 0 -1.427007 7.895313 5.824181 17 6 0 -2.168802 7.378428 8.073347 18 6 0 -0.876367 7.028794 7.795768 19 6 0 2.819126 4.520543 11.311975 20 6 0 0.069464 6.385168 8.712538 21 6 0 -0.205845 6.276581 10.079724 22 6 0 0.689288 5.664232 10.934839 23 6 0 1.888931 5.150223 10.431808 24 6 0 2.177379 5.256091 9.068527 25 6 0 1.272359 5.868196 8.221711 26 6 0 0.192893 9.629892 2.811752 27 6 0 1.222420 9.172963 1.995440 28 6 0 1.318774 9.628955 0.693924 29 6 0 0.424066 10.533062 0.153109 30 6 0 -0.605199 10.998974 0.959326 31 6 0 -0.698744 10.541301 2.258275 32 1 0 4.025535 12.294697 4.965388 33 1 0 0.035650 12.823018 3.942422 34 1 0 0.994134 7.856472 5.329090 35 1 0 -2.084669 8.973013 4.124061 36 1 0 -2.725141 7.237100 8.983579 37 1 0 -1.120970 6.684406 10.484631 38 1 0 0.470013 5.586893 11.989667 39 1 0 3.103834 4.857903 8.681073 40 1 0 1.488932 5.945036 7.166789 41 1 0 1.939629 8.467338 2.382840 42 1 0 0.534657 10.864320 -0.868478 43 1 0 -1.330498 11.711195 0.595031 44 1 0 -0.909470 10.831255 5.208043 45 1 0 0.197395 9.922371 6.243158 46 1 0 -0.408225 6.451937 3.722991 47 1 0 -2.174209 6.515497 3.627551 48 1 0 -1.193962 7.385505 2.442419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846974 0.000000 3 F 8.625837 5.410557 0.000000 4 O 4.646463 4.215487 4.784286 0.000000 5 N 5.378843 3.402847 5.619345 3.012699 0.000000 6 N 6.197787 4.667110 5.727408 3.114885 1.348632 7 N 7.483899 4.500130 5.766802 4.818471 2.185692 8 N 2.551147 5.226018 7.391057 2.794643 4.524895 9 N 9.328410 12.570133 13.215078 9.003780 10.433935 10 C 7.360182 5.128497 5.784327 4.238299 2.076924 11 C 6.293661 3.288734 5.639689 4.140801 1.342692 12 C 3.963523 2.904069 5.893136 2.415008 1.442304 13 C 3.992098 2.856320 4.868861 1.404822 2.493581 14 C 2.844739 3.066329 5.789348 2.437345 3.822843 15 C 3.755195 3.991358 5.463890 2.909109 5.033187 16 C 1.731232 4.205907 7.104422 2.956108 4.300685 17 C 1.711963 6.241848 9.474239 4.990561 5.948809 18 C 2.538402 6.274702 8.760805 4.097814 5.466623 19 C 8.171624 11.460218 12.308826 7.975558 9.429582 20 C 3.975494 7.547350 9.488735 4.771735 6.243497 21 C 4.688459 8.630544 10.856466 6.106971 7.263704 22 C 6.059846 9.845894 11.668466 6.984181 8.199337 23 C 6.749046 10.109118 11.257035 6.768150 8.248982 24 C 6.283772 9.208516 9.946297 5.595243 7.369198 25 C 4.971632 7.899306 8.990348 4.462287 6.318042 26 C 5.202869 2.363855 3.615369 2.349428 2.870257 27 C 6.351645 3.613590 2.343324 2.640164 3.661832 28 C 7.502527 4.066692 1.343894 4.021312 4.603304 29 C 7.739857 3.611723 2.347322 4.930605 4.930079 30 C 6.832266 2.344137 3.602619 4.780960 4.369089 31 C 5.529425 1.355887 4.054946 3.669155 3.335598 32 H 8.279497 6.174130 6.167694 4.914385 3.115108 33 H 6.206024 2.657024 5.889783 4.680964 2.125913 34 H 4.139237 4.753712 5.716872 0.972499 3.450429 35 H 2.844657 2.359475 6.089746 3.348592 4.011761 36 H 2.442598 7.130914 10.547740 6.047464 6.847856 37 H 4.410797 8.645860 11.380662 6.622407 7.504614 38 H 6.753488 10.703397 12.720156 8.010063 9.055199 39 H 7.106525 9.647141 9.790831 5.763400 7.690672 40 H 4.914476 7.287627 7.970441 3.588082 5.787687 41 H 6.501079 4.497561 2.583850 2.247995 3.930812 42 H 8.763915 4.498167 2.587391 5.970274 5.889871 43 H 7.268034 2.557495 4.499185 5.745018 5.021349 44 H 3.693027 2.323543 6.410584 3.345358 2.051479 45 H 3.621006 3.890395 6.706709 2.569679 2.057531 46 H 4.225978 4.805578 5.410129 2.566794 5.213465 47 H 3.542117 4.577108 6.401349 3.903034 5.931694 48 H 4.650346 3.725221 4.678540 3.270942 5.180308 6 7 8 9 10 6 N 0.000000 7 N 2.259257 0.000000 8 N 4.851250 6.689286 0.000000 9 N 9.810457 12.016905 7.606658 0.000000 10 C 1.318907 1.355974 6.153080 10.866975 0.000000 11 C 2.201424 1.318512 5.762014 11.725158 2.082852 12 C 2.440086 3.587184 3.290677 9.913209 3.467789 13 C 3.199232 4.419545 2.954637 9.961792 4.224543 14 C 4.644209 5.818439 2.463139 10.007828 5.715590 15 C 5.691894 6.889082 3.131775 10.284666 6.727362 16 C 4.971139 6.462990 1.301531 8.865520 6.188468 17 C 6.459528 8.094360 2.300836 7.744377 7.712091 18 C 5.739522 7.616831 1.376314 6.843726 7.043894 19 C 8.885664 11.099975 6.464978 1.159391 9.996490 20 C 6.220497 8.289856 2.455679 5.377747 7.515939 21 C 7.223912 9.250711 3.729232 4.819581 8.477053 22 C 7.968340 10.077572 4.867487 3.501403 9.177427 23 C 7.833065 10.039965 5.070694 2.586434 9.014295 24 C 6.918702 9.163711 4.228720 3.501531 8.116775 25 C 6.054647 8.252698 2.849382 4.820628 7.323767 26 C 3.623446 4.165897 4.410506 11.311532 4.260236 27 C 4.003191 4.542993 5.167935 11.525197 4.471780 28 C 4.965881 4.962376 6.510557 12.849493 5.126986 29 C 5.553266 5.068943 7.178917 13.909605 5.575612 30 C 5.282676 4.724052 6.658730 13.741301 5.401395 31 C 4.368611 4.259669 5.336745 12.504414 4.764048 32 H 2.094468 2.144704 6.883839 10.895656 1.077421 33 H 3.224374 2.146946 6.090321 12.472720 3.140483 34 H 3.496546 5.415922 1.963100 8.143949 4.743383 35 H 5.064140 5.867252 3.315056 10.914581 6.006625 36 H 7.346204 8.950669 3.340519 7.705508 8.577117 37 H 7.615002 9.503233 4.075190 5.620378 8.847811 38 H 8.835086 10.894444 5.825373 3.483120 10.011745 39 H 7.101208 9.359802 4.862049 3.483873 8.234276 40 H 5.518008 7.702608 2.492291 5.632128 6.781290 41 H 3.956304 4.917719 4.919901 10.749797 4.543388 42 H 6.464668 5.754791 8.247362 14.917379 6.341506 43 H 6.037774 5.193151 7.413801 14.631251 6.059888 44 H 3.283482 3.899922 3.765056 10.637116 4.106936 45 H 2.617513 4.195205 2.697459 8.934522 3.813790 46 H 5.623230 7.074301 2.922926 9.528393 6.711407 47 H 6.652720 7.841629 3.441312 10.482702 7.718871 48 H 5.881044 6.795571 4.131648 11.225294 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505643 0.000000 13 C 3.438782 1.547877 0.000000 14 C 4.696061 2.529072 1.560378 0.000000 15 C 5.866518 3.896941 2.549967 1.529043 0.000000 16 C 5.365414 2.891769 2.503680 1.499584 2.477891 17 C 7.051844 4.642210 4.771317 3.903935 4.684200 18 C 6.703006 4.263379 4.238316 3.656392 4.325688 19 C 10.734709 8.838984 8.882361 8.881179 9.189600 20 C 7.545761 5.243732 5.250209 4.912542 5.437007 21 C 8.528666 6.307754 6.507407 6.130538 6.725036 22 C 9.484280 7.380162 7.566948 7.320838 7.828644 23 C 9.567453 7.551120 7.585964 7.508028 7.867053 24 C 8.705759 6.692361 6.544113 6.558150 6.805527 25 C 7.659421 5.492155 5.290045 5.200054 5.505495 26 C 3.288834 2.527661 1.516879 2.516194 3.004372 27 C 4.021169 3.635707 2.525782 3.555143 3.568170 28 C 4.601750 4.770949 3.793520 4.696280 4.572354 29 C 4.613861 5.106061 4.334216 5.072465 5.081295 30 C 3.981703 4.384031 3.832093 4.406672 4.702596 31 C 3.266096 3.081990 2.546965 3.133935 3.708078 32 H 3.123020 4.453811 5.119711 6.636481 7.564560 33 H 1.077253 2.824351 3.700990 4.708421 5.896890 34 H 4.703496 2.636316 1.919621 2.480487 3.009978 35 H 4.634802 2.753933 2.157631 1.089613 2.153929 36 H 7.915914 5.582038 5.820939 4.937013 5.690173 37 H 8.700683 6.483897 6.812228 6.305947 7.010159 38 H 10.308289 8.251289 8.533038 8.253120 8.805195 39 H 9.012709 7.139105 6.874218 7.025499 7.140323 40 H 7.120753 4.988734 4.557405 4.566478 4.732521 41 H 4.529231 3.894327 2.722180 3.780515 3.654549 42 H 5.437227 6.153063 5.413570 6.115776 6.037593 43 H 4.437450 5.042197 4.676303 5.095217 5.453843 44 H 2.639762 1.086304 2.183081 2.663843 4.134495 45 H 3.272737 1.087368 2.157296 2.846460 4.212950 46 H 6.182934 4.174800 2.771913 2.157810 1.088346 47 H 6.752544 4.686386 3.498615 2.163543 1.088360 48 H 5.817859 4.236165 2.805182 2.165356 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424083 0.000000 18 C 2.222885 1.367363 0.000000 19 C 7.715868 6.598155 5.684339 0.000000 20 C 3.586444 2.530804 1.466056 4.218357 0.000000 21 C 4.713935 3.015429 2.496373 3.708445 1.398851 22 C 5.964500 4.392639 3.763917 2.446726 2.417137 23 C 6.305648 5.195424 4.257301 1.427044 2.791315 24 C 5.521130 4.938015 3.753366 2.446616 2.417612 25 C 4.140523 3.760904 2.478999 3.709231 1.398259 26 C 3.835044 6.191210 5.722713 10.259451 6.735187 27 C 4.828158 7.187607 6.530404 10.535289 7.363458 28 C 6.071603 8.466637 7.875003 11.878129 8.739628 29 C 6.522671 8.910940 8.507717 12.899883 9.518119 30 C 5.828798 8.134034 7.910297 12.683589 9.047358 31 C 4.499700 6.780849 6.559961 11.427792 7.714992 32 H 7.058493 8.496995 7.731069 10.108020 8.038293 33 H 5.473815 7.181066 7.018054 11.445049 8.012557 34 H 2.471548 4.214694 3.204424 7.089001 3.803614 35 H 2.117631 4.259887 4.326824 9.774344 5.691340 36 H 3.478534 1.076108 2.207318 6.598485 2.934122 37 H 4.824910 2.719174 2.721841 4.570685 2.155688 38 H 6.851329 5.050792 4.634717 2.667340 3.396653 39 H 6.157615 5.875634 4.619365 2.667680 3.397194 40 H 3.756179 4.031808 2.676711 4.580520 2.144282 41 H 4.848121 7.102591 6.268894 9.802049 6.920840 42 H 7.579895 9.970776 9.579739 13.922131 10.586552 43 H 6.474123 8.683366 8.601263 13.556465 9.809199 44 H 3.044212 4.660248 4.599580 9.538633 5.745215 45 H 2.631195 3.926847 3.454903 7.857871 4.315786 46 H 2.745223 4.783682 4.139980 8.469874 5.012807 47 H 2.699516 4.528773 4.395669 9.378892 5.559510 48 H 3.427904 5.714693 5.374612 10.148000 6.473895 21 22 23 24 25 21 C 0.000000 22 C 1.381106 0.000000 23 C 2.404316 1.398710 0.000000 24 C 2.782747 2.421594 1.397478 0.000000 25 C 2.409166 2.782560 2.404200 1.382329 0.000000 26 C 8.014182 9.053033 9.000513 7.887683 6.677069 27 C 8.705436 9.618122 9.370111 8.141400 7.049143 28 C 10.082466 10.999619 10.733616 9.486470 8.415048 29 C 10.819062 11.833070 11.694974 10.507388 9.358574 30 C 10.278237 11.386221 11.408615 10.319040 9.088033 31 C 8.922212 10.049637 10.127509 9.087633 7.828520 32 H 8.959840 9.525122 9.246098 8.354245 7.712557 33 H 8.976672 10.028427 10.218540 9.387350 8.259014 34 H 5.148256 6.026879 5.844842 4.705895 3.521066 35 H 6.802253 8.064090 8.378000 7.511877 6.140053 36 H 2.910495 4.235522 5.267076 5.288319 4.293524 37 H 1.080613 2.126140 3.378759 3.863229 3.393380 38 H 2.140172 1.080150 2.151961 3.399646 3.862692 39 H 3.863011 3.399951 2.150934 1.080275 2.141497 40 H 3.386352 3.862186 3.384091 2.136635 1.079661 41 H 8.285198 9.086113 8.705844 7.420718 6.425979 42 H 11.893646 12.898958 12.735047 11.528002 10.398893 43 H 10.989053 12.147301 12.254520 11.214888 9.953981 44 H 6.706223 7.877205 8.209318 7.450801 6.202784 45 H 5.307884 6.354965 6.571110 5.803208 4.637516 46 H 6.362371 7.337286 7.209689 6.057240 4.837726 47 H 6.749969 7.894348 8.041828 7.080017 5.779631 48 H 7.780393 8.867390 8.850483 7.733411 6.464145 26 27 28 29 30 26 C 0.000000 27 C 1.391069 0.000000 28 C 2.398500 1.382446 0.000000 29 C 2.817363 2.425164 1.382170 0.000000 30 C 2.437790 2.783530 2.376776 1.387964 0.000000 31 C 1.389972 2.373247 2.711079 2.385894 1.380393 32 H 5.140864 5.140356 5.716480 6.263543 6.258684 33 H 3.391047 4.303727 4.732989 4.444509 3.554812 34 H 3.181822 3.591445 4.973112 5.854902 5.614981 35 H 2.709416 3.938001 4.876426 4.949340 4.038428 36 H 7.234074 8.256203 9.528515 9.937709 9.112326 37 H 8.323172 9.151544 10.510978 11.132817 10.469620 38 H 10.032784 10.644745 12.027156 12.828515 12.333496 39 H 8.105207 8.176622 9.473327 10.588425 10.540164 40 H 5.850148 6.101917 7.449711 8.448410 8.274072 41 H 2.141630 1.078134 2.141787 3.396445 3.861569 42 H 3.896756 3.396429 2.140576 1.079631 2.158302 43 H 3.400941 3.862792 3.371075 2.159117 1.079828 44 H 2.898394 4.197107 5.175699 5.236371 4.262899 45 H 3.443851 4.433440 5.669002 6.124786 5.451799 46 H 3.360222 3.612121 4.717119 5.485649 5.324677 47 H 3.996017 4.611182 5.522745 5.913002 5.448190 48 H 2.664028 3.038700 3.795279 4.214981 3.950109 31 32 33 34 35 31 C 0.000000 32 H 5.720285 0.000000 33 H 2.929491 4.152682 0.000000 34 H 4.416338 5.386976 5.244818 0.000000 35 H 2.803833 7.005427 4.399010 3.489668 0.000000 36 H 7.762329 9.343274 8.014843 5.250897 5.199857 37 H 9.095430 9.403399 9.045486 5.694472 6.828124 38 H 10.982356 10.342962 10.830897 7.056131 8.936440 39 H 9.381522 8.364314 9.762768 4.967700 8.038722 40 H 7.071428 7.183225 7.734029 2.697324 5.585468 41 H 3.358251 5.066482 5.002937 3.153967 4.413902 42 H 3.376714 6.947388 5.218262 6.904209 5.946710 43 H 2.129353 6.937405 3.782531 6.532543 4.529953 44 H 2.971466 5.153137 2.542079 3.533793 2.451362 45 H 4.131032 4.681376 3.705846 2.395465 3.255713 46 H 4.353469 7.439061 6.390293 2.553211 3.054037 47 H 4.501001 8.580546 6.690847 3.838209 2.508769 48 H 3.199719 7.596623 5.773084 3.652731 2.478197 36 37 38 39 40 36 H 0.000000 37 H 2.265390 0.000000 38 H 4.687084 2.449672 0.000000 39 H 6.303098 4.943471 4.291298 0.000000 40 H 4.767448 4.285595 4.942329 2.466338 0.000000 41 H 8.175777 8.842236 10.136462 7.351948 5.426906 42 H 10.992999 12.210891 13.899184 11.570291 9.469716 43 H 9.608865 11.095796 13.060882 11.489778 9.186174 44 H 5.519899 6.714423 8.683130 7.990588 5.784822 45 H 4.823049 5.496599 7.203684 6.327690 4.282565 46 H 5.801584 6.803075 8.358082 6.281567 3.964329 47 H 5.432429 6.939553 8.819252 7.492893 5.125450 48 H 6.719621 8.073044 9.856661 7.986277 5.620724 41 42 43 44 45 41 H 0.000000 42 H 4.276743 0.000000 43 H 4.940911 2.517510 0.000000 44 H 4.656956 6.245854 4.715022 0.000000 45 H 4.478231 7.181669 6.118471 1.767112 0.000000 46 H 3.371982 6.437370 6.188256 4.651350 4.331505 47 H 4.720450 6.816486 6.074808 4.766895 4.906393 48 H 3.315615 5.104147 4.705643 4.427505 4.776733 46 47 48 46 H 0.000000 47 H 1.769702 0.000000 48 H 1.768840 1.767013 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389484 0.0703876 0.0657501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6052250840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5653737415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000507 -0.000525 0.000554 Rot= 1.000000 0.000018 0.000002 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2257 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2001 89. Error on total polarization charges = 0.01026 SCF Done: E(RPW6B95D3) = -1797.55918424 A.U. after 7 cycles NFock= 7 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 0.000001463 0.000019681 0.000009492 2 9 -0.000000760 0.000003518 0.000004179 3 9 0.000015707 -0.000009843 -0.000016741 4 8 0.000034777 -0.000014138 -0.000000913 5 7 -0.000004354 0.000032013 -0.000004446 6 7 0.000015520 -0.000021207 0.000012829 7 7 0.000026935 0.000002664 0.000000488 8 7 -0.000027920 0.000033891 0.000001009 9 7 -0.000037119 -0.000011732 -0.000009192 10 6 -0.000014735 -0.000001555 -0.000012403 11 6 -0.000002167 -0.000033517 -0.000002570 12 6 -0.000007135 -0.000032295 -0.000009046 13 6 -0.000050474 0.000031331 -0.000022087 14 6 0.000027432 0.000015695 -0.000003258 15 6 -0.000008787 0.000009659 0.000010224 16 6 0.000029854 -0.000045215 0.000002543 17 6 -0.000011249 -0.000011717 -0.000008887 18 6 0.000009627 -0.000000340 0.000016860 19 6 0.000059086 0.000005791 -0.000000330 20 6 0.000001257 0.000003609 -0.000007970 21 6 0.000003567 -0.000006905 -0.000003434 22 6 -0.000003232 -0.000000591 -0.000020852 23 6 -0.000028798 -0.000009628 0.000007159 24 6 -0.000009179 -0.000005491 0.000003138 25 6 -0.000014268 0.000005603 0.000008839 26 6 0.000015555 -0.000005024 0.000002909 27 6 0.000007958 -0.000009294 0.000005868 28 6 -0.000042302 0.000016652 0.000026274 29 6 0.000022614 -0.000006655 -0.000015310 30 6 0.000001558 -0.000000987 0.000006969 31 6 -0.000011380 0.000008264 0.000000597 32 1 0.000004992 -0.000001878 0.000000138 33 1 0.000015491 0.000011161 0.000010512 34 1 -0.000004892 -0.000006438 0.000001422 35 1 -0.000004526 0.000014977 0.000003627 36 1 -0.000000282 0.000008209 0.000002994 37 1 -0.000000016 -0.000000182 0.000004135 38 1 -0.000001122 -0.000001964 0.000001139 39 1 -0.000003125 -0.000005664 -0.000003283 40 1 0.000002359 -0.000001502 -0.000005210 41 1 -0.000002711 0.000002382 -0.000004774 42 1 -0.000002015 0.000001250 0.000003800 43 1 0.000000544 0.000005020 0.000001923 44 1 0.000000657 0.000014685 -0.000000202 45 1 0.000010839 -0.000009554 -0.000001474 46 1 -0.000003406 0.000003824 0.000002061 47 1 -0.000007704 0.000002796 0.000002478 48 1 -0.000004134 0.000000641 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059086 RMS 0.000014863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036410 RMS 0.000007931 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= -2.70D-07 DEPred=-2.99D-07 R= 9.02D-01 Trust test= 9.02D-01 RLast= 5.77D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00351 0.00418 0.00514 0.00787 Eigenvalues --- 0.01084 0.01203 0.01362 0.01673 0.01728 Eigenvalues --- 0.01838 0.01875 0.01932 0.02117 0.02121 Eigenvalues --- 0.02183 0.02191 0.02223 0.02227 0.02235 Eigenvalues --- 0.02245 0.02255 0.02261 0.02264 0.02281 Eigenvalues --- 0.02293 0.02300 0.02314 0.02316 0.02320 Eigenvalues --- 0.02381 0.02459 0.02550 0.02607 0.02878 Eigenvalues --- 0.03738 0.04567 0.04945 0.05101 0.05333 Eigenvalues --- 0.05466 0.05660 0.05704 0.05956 0.07021 Eigenvalues --- 0.07200 0.07897 0.08177 0.09650 0.12786 Eigenvalues --- 0.15692 0.15861 0.15920 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16010 0.16091 0.16164 0.16252 0.16962 Eigenvalues --- 0.18973 0.19631 0.20940 0.22013 0.22296 Eigenvalues --- 0.22458 0.22952 0.23252 0.23538 0.23797 Eigenvalues --- 0.23875 0.24385 0.24596 0.24991 0.25006 Eigenvalues --- 0.25015 0.25276 0.25542 0.26245 0.26384 Eigenvalues --- 0.29181 0.29500 0.30133 0.30808 0.31091 Eigenvalues --- 0.32430 0.33451 0.34599 0.34890 0.34987 Eigenvalues --- 0.35049 0.35124 0.35140 0.35443 0.35832 Eigenvalues --- 0.35945 0.35952 0.35995 0.36016 0.36041 Eigenvalues --- 0.36256 0.36340 0.36463 0.36511 0.37160 Eigenvalues --- 0.38861 0.40192 0.41228 0.42158 0.42919 Eigenvalues --- 0.43377 0.44173 0.45239 0.46106 0.46542 Eigenvalues --- 0.47276 0.47337 0.47582 0.47834 0.48412 Eigenvalues --- 0.48577 0.49062 0.49423 0.50050 0.52969 Eigenvalues --- 0.53204 0.53799 0.54511 0.56455 0.60200 Eigenvalues --- 0.64280 0.66860 1.28767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.65849356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16402 0.06061 -0.01794 -0.16642 -0.02836 RFO-DIIS coefs: -0.14993 0.04060 0.04342 0.07900 -0.02501 Iteration 1 RMS(Cart)= 0.00150218 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27155 0.00001 0.00005 -0.00001 0.00004 3.27160 R2 3.23514 -0.00000 -0.00003 -0.00000 -0.00003 3.23511 R3 2.56226 0.00000 -0.00003 0.00002 -0.00002 2.56224 R4 2.53959 0.00003 0.00002 0.00004 0.00006 2.53965 R5 2.65473 0.00004 0.00001 0.00007 0.00007 2.65480 R6 1.83776 0.00000 -0.00004 0.00003 -0.00001 1.83774 R7 2.54854 0.00001 -0.00008 0.00010 0.00002 2.54856 R8 2.53732 -0.00001 0.00003 -0.00008 -0.00005 2.53727 R9 2.72556 0.00000 0.00004 0.00001 0.00005 2.72561 R10 2.49237 0.00000 -0.00003 0.00003 -0.00001 2.49237 R11 2.56242 -0.00001 0.00006 -0.00005 0.00001 2.56243 R12 2.49163 0.00001 -0.00007 0.00011 0.00004 2.49167 R13 2.45954 -0.00003 -0.00001 -0.00003 -0.00005 2.45949 R14 2.60086 0.00000 0.00003 0.00000 0.00003 2.60089 R15 2.19093 -0.00002 0.00002 -0.00002 -0.00001 2.19092 R16 2.03603 -0.00000 -0.00003 0.00003 0.00000 2.03603 R17 2.03571 -0.00001 0.00001 -0.00001 0.00000 2.03571 R18 2.92506 -0.00002 0.00008 -0.00013 -0.00005 2.92501 R19 2.05282 0.00001 -0.00000 0.00002 0.00002 2.05284 R20 2.05483 0.00000 -0.00000 -0.00000 -0.00001 2.05482 R21 2.94869 -0.00002 -0.00006 0.00001 -0.00005 2.94864 R22 2.86649 -0.00001 -0.00008 0.00001 -0.00008 2.86641 R23 2.88947 -0.00001 -0.00001 -0.00003 -0.00004 2.88943 R24 2.83380 0.00001 -0.00010 0.00010 0.00000 2.83380 R25 2.05907 0.00001 -0.00000 0.00002 0.00002 2.05909 R26 2.05668 0.00000 -0.00001 0.00000 -0.00001 2.05666 R27 2.05670 0.00000 0.00002 0.00000 0.00003 2.05673 R28 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05699 R29 2.58394 0.00000 0.00001 -0.00001 0.00001 2.58395 R30 2.03355 0.00000 -0.00002 0.00001 -0.00001 2.03354 R31 2.77044 -0.00001 0.00004 -0.00005 -0.00001 2.77043 R32 2.69672 0.00001 -0.00000 0.00003 0.00003 2.69675 R33 2.64344 -0.00000 0.00000 -0.00001 -0.00001 2.64344 R34 2.64233 -0.00001 -0.00003 -0.00001 -0.00004 2.64228 R35 2.60991 -0.00001 0.00004 -0.00003 0.00001 2.60992 R36 2.04206 0.00000 -0.00001 0.00001 0.00000 2.04206 R37 2.64318 -0.00001 -0.00004 0.00000 -0.00004 2.64314 R38 2.04119 0.00000 -0.00002 0.00001 -0.00001 2.04118 R39 2.64085 -0.00001 -0.00003 -0.00000 -0.00003 2.64082 R40 2.61222 -0.00000 0.00004 -0.00002 0.00002 2.61224 R41 2.04142 0.00000 -0.00002 0.00001 -0.00001 2.04141 R42 2.04026 0.00000 -0.00002 0.00002 0.00000 2.04026 R43 2.62874 -0.00000 0.00001 -0.00001 -0.00000 2.62874 R44 2.62667 0.00001 -0.00004 0.00004 -0.00000 2.62666 R45 2.61244 -0.00001 -0.00005 0.00001 -0.00004 2.61241 R46 2.03738 -0.00000 0.00002 -0.00002 0.00000 2.03738 R47 2.61192 -0.00001 0.00003 -0.00004 -0.00001 2.61191 R48 2.62287 0.00001 -0.00002 0.00002 -0.00000 2.62287 R49 2.04021 -0.00000 0.00000 -0.00001 -0.00001 2.04020 R50 2.60856 0.00000 0.00002 -0.00000 0.00002 2.60858 R51 2.04058 0.00000 -0.00001 0.00001 0.00000 2.04058 A1 1.56206 0.00000 -0.00008 0.00007 -0.00001 1.56205 A2 1.85482 -0.00000 0.00010 -0.00012 -0.00002 1.85480 A3 1.91575 0.00000 0.00017 -0.00015 0.00002 1.91577 A4 2.12731 -0.00002 -0.00023 0.00013 -0.00010 2.12722 A5 2.23751 0.00002 0.00005 0.00001 0.00006 2.23757 A6 1.78474 -0.00001 -0.00030 0.00027 -0.00003 1.78471 A7 1.78530 -0.00001 -0.00025 0.00021 -0.00004 1.78526 A8 1.95806 0.00001 -0.00002 0.00005 0.00003 1.95809 A9 2.01159 0.00001 0.00034 -0.00030 0.00003 2.01162 A10 2.12119 -0.00000 -0.00016 0.00018 0.00002 2.12121 A11 2.15038 -0.00001 -0.00018 0.00013 -0.00005 2.15033 A12 1.92738 0.00000 0.00004 -0.00003 0.00001 1.92738 A13 2.13880 0.00001 -0.00003 0.00000 -0.00003 2.13877 A14 2.21693 -0.00001 -0.00001 0.00003 0.00003 2.21696 A15 1.97153 -0.00000 0.00008 -0.00011 -0.00002 1.97151 A16 1.87823 -0.00000 -0.00001 0.00001 -0.00000 1.87823 A17 1.88548 -0.00000 -0.00010 0.00002 -0.00008 1.88539 A18 1.93245 0.00001 0.00002 0.00005 0.00007 1.93252 A19 1.89604 -0.00001 0.00006 -0.00006 -0.00000 1.89604 A20 1.89844 0.00000 -0.00006 0.00010 0.00004 1.89848 A21 1.91384 -0.00000 0.00009 -0.00012 -0.00002 1.91382 A22 1.92786 0.00000 -0.00017 0.00013 -0.00004 1.92781 A23 1.86733 -0.00001 -0.00000 -0.00003 -0.00003 1.86730 A24 1.90084 -0.00001 0.00003 -0.00001 0.00002 1.90086 A25 1.93945 0.00001 0.00007 -0.00004 0.00003 1.93949 A26 1.91458 0.00001 -0.00003 0.00008 0.00005 1.91463 A27 1.94170 0.00000 0.00004 0.00002 0.00006 1.94176 A28 1.91629 0.00001 -0.00028 0.00034 0.00006 1.91635 A29 1.87956 -0.00000 0.00004 -0.00008 -0.00003 1.87953 A30 1.91633 -0.00001 0.00011 -0.00014 -0.00002 1.91631 A31 1.91174 0.00000 0.00006 -0.00006 0.00000 1.91174 A32 1.89737 -0.00000 0.00002 -0.00009 -0.00007 1.89730 A33 1.91837 -0.00001 0.00011 -0.00007 0.00004 1.91842 A34 1.92629 -0.00000 -0.00001 -0.00001 -0.00001 1.92627 A35 1.92864 0.00001 -0.00009 0.00007 -0.00003 1.92862 A36 1.89864 0.00000 -0.00000 -0.00000 -0.00000 1.89863 A37 1.89708 -0.00000 0.00003 -0.00001 0.00002 1.89710 A38 1.89418 -0.00000 -0.00004 0.00002 -0.00002 1.89416 A39 1.98585 -0.00001 0.00007 -0.00008 -0.00001 1.98584 A40 2.15106 -0.00001 -0.00022 0.00002 -0.00020 2.15086 A41 2.14624 0.00002 0.00015 0.00006 0.00021 2.14645 A42 1.92936 -0.00001 0.00010 -0.00007 0.00003 1.92940 A43 2.10546 0.00000 -0.00007 0.00004 -0.00004 2.10542 A44 2.24822 0.00000 -0.00002 0.00004 0.00001 2.24824 A45 1.98939 -0.00000 -0.00006 0.00002 -0.00004 1.98935 A46 2.08556 -0.00001 0.00008 -0.00005 0.00003 2.08559 A47 2.20820 0.00001 -0.00002 0.00003 0.00002 2.20822 A48 2.11564 0.00001 0.00003 0.00000 0.00003 2.11567 A49 2.09188 -0.00000 0.00005 -0.00002 0.00003 2.09191 A50 2.07567 -0.00000 -0.00008 0.00002 -0.00006 2.07561 A51 2.10830 0.00000 0.00004 -0.00002 0.00002 2.10833 A52 2.09855 0.00000 0.00000 0.00003 0.00003 2.09858 A53 2.07625 -0.00000 -0.00004 -0.00001 -0.00005 2.07620 A54 2.08995 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0.00000 0.00053 -0.00015 0.00038 3.09686 D61 -1.09251 0.00000 0.00060 -0.00020 0.00040 -1.09212 D62 1.00273 0.00000 0.00049 -0.00014 0.00035 1.00307 D63 2.29650 0.00001 0.00047 0.00045 0.00093 2.29743 D64 -0.85441 0.00001 0.00065 0.00025 0.00090 -0.85351 D65 -1.84665 0.00001 0.00041 0.00061 0.00102 -1.84562 D66 1.28562 0.00001 0.00059 0.00041 0.00100 1.28662 D67 0.24444 0.00000 0.00056 0.00041 0.00097 0.24541 D68 -2.90647 0.00001 0.00074 0.00021 0.00095 -2.90552 D69 -0.00986 -0.00001 -0.00013 -0.00014 -0.00027 -0.01013 D70 3.14002 -0.00001 -0.00019 -0.00008 -0.00027 3.13975 D71 3.11397 0.00000 0.00002 0.00009 0.00010 3.11408 D72 -0.01933 0.00000 -0.00004 0.00014 0.00010 -0.01923 D73 2.94622 0.00001 0.00101 0.00025 0.00126 2.94748 D74 -0.19425 0.00001 0.00099 0.00027 0.00125 -0.19300 D75 -0.20407 0.00001 0.00107 0.00019 0.00126 -0.20281 D76 2.93864 0.00001 0.00105 0.00021 0.00125 2.93989 D77 3.13752 0.00000 -0.00000 0.00002 0.00002 3.13754 D78 -0.01800 0.00000 0.00004 0.00001 0.00004 -0.01796 D79 -0.00518 0.00000 0.00002 0.00000 0.00003 -0.00516 D80 3.12249 0.00000 0.00006 -0.00002 0.00005 3.12254 D81 -3.14027 -0.00000 0.00005 -0.00005 -0.00000 -3.14027 D82 -0.00564 0.00000 -0.00001 0.00004 0.00002 -0.00562 D83 0.00241 -0.00000 0.00002 -0.00003 -0.00001 0.00241 D84 3.13704 0.00000 -0.00004 0.00006 0.00002 3.13706 D85 0.00456 0.00000 -0.00006 0.00003 -0.00003 0.00453 D86 3.13882 -0.00000 0.00001 -0.00002 -0.00001 3.13881 D87 -3.12329 0.00000 -0.00010 0.00005 -0.00005 -3.12334 D88 0.01098 -0.00000 -0.00003 -0.00000 -0.00003 0.01094 D89 3.13797 -0.00000 0.00004 -0.00005 -0.00000 3.13797 D90 -0.00114 -0.00000 0.00005 -0.00004 0.00001 -0.00113 D91 0.00368 -0.00000 -0.00002 0.00000 -0.00002 0.00366 D92 -3.13543 -0.00000 -0.00002 0.00001 -0.00001 -3.13544 D93 -3.14070 0.00000 0.00000 0.00002 0.00002 -3.14067 D94 0.00347 0.00000 0.00001 -0.00001 -0.00001 0.00346 D95 -0.00159 0.00000 0.00000 0.00001 0.00001 -0.00157 D96 -3.14061 -0.00000 0.00000 -0.00002 -0.00002 -3.14063 D97 0.00092 -0.00000 -0.00004 0.00002 -0.00001 0.00091 D98 -3.13366 -0.00000 0.00003 -0.00007 -0.00004 -3.13370 D99 3.13994 0.00000 -0.00004 0.00005 0.00002 3.13995 D100 0.00535 -0.00000 0.00003 -0.00003 -0.00001 0.00534 D101 3.13379 -0.00000 0.00003 -0.00003 -0.00000 3.13379 D102 -0.00935 -0.00000 0.00008 -0.00007 0.00001 -0.00934 D103 -0.00155 0.00000 -0.00000 -0.00002 -0.00002 -0.00157 D104 3.13850 -0.00000 0.00005 -0.00006 -0.00001 3.13849 D105 0.02863 -0.00000 0.00004 -0.00005 -0.00001 0.02862 D106 -3.13398 0.00000 0.00005 -0.00000 0.00005 -3.13393 D107 -3.11934 -0.00000 0.00007 -0.00006 0.00001 -3.11933 D108 0.00124 -0.00000 0.00009 -0.00001 0.00007 0.00131 D109 3.14140 -0.00000 -0.00001 -0.00001 -0.00002 3.14138 D110 -0.00127 0.00000 -0.00011 0.00007 -0.00004 -0.00131 D111 0.00137 0.00000 -0.00007 0.00003 -0.00004 0.00133 D112 -3.14131 0.00000 -0.00016 0.00011 -0.00005 -3.14136 D113 -3.13829 -0.00000 0.00004 -0.00001 0.00003 -3.13825 D114 -0.00114 0.00000 -0.00001 0.00004 0.00002 -0.00112 D115 0.00440 -0.00000 0.00013 -0.00009 0.00005 0.00444 D116 3.14154 -0.00000 0.00008 -0.00004 0.00004 3.14157 D117 -0.00459 0.00000 -0.00005 0.00005 0.00000 -0.00459 D118 3.13412 0.00000 -0.00007 0.00006 -0.00002 3.13410 D119 3.14151 -0.00000 0.00001 0.00001 0.00001 3.14152 D120 -0.00297 0.00000 -0.00002 0.00001 -0.00000 -0.00297 D121 3.12265 0.00000 -0.00004 0.00005 0.00000 3.12265 D122 0.00189 -0.00000 -0.00006 -0.00000 -0.00006 0.00183 D123 -0.01613 0.00000 -0.00002 0.00004 0.00002 -0.01611 D124 -3.13688 -0.00000 -0.00004 -0.00001 -0.00005 -3.13693 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008992 0.000006 NO RMS Displacement 0.001502 0.000004 NO Predicted change in Energy=-1.124562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901181 8.105491 6.707242 2 9 0 -1.699853 11.029055 3.032570 3 9 0 2.322056 9.172304 -0.074004 4 8 0 1.178070 8.316494 4.491917 5 7 0 1.078424 11.287447 4.981069 6 7 0 2.363626 11.072535 5.328777 7 7 0 2.157509 13.025664 4.212017 8 7 0 -0.480085 7.325552 6.511562 9 7 0 3.575411 4.011198 12.028034 10 6 0 2.966583 12.142112 4.847164 11 6 0 0.976538 12.448223 4.314011 12 6 0 0.046112 10.314124 5.240481 13 6 0 0.063747 9.133853 4.239238 14 6 0 -1.257339 8.318363 4.395473 15 6 0 -1.260177 7.088366 3.487176 16 6 0 -1.427079 7.895156 5.824052 17 6 0 -2.169339 7.377223 8.072817 18 6 0 -0.876552 7.028548 7.795653 19 6 0 2.819514 4.522151 11.312685 20 6 0 0.069391 6.385379 8.712621 21 6 0 -0.206972 6.274944 10.079441 22 6 0 0.688305 5.663057 10.934744 23 6 0 1.889161 5.151346 10.432314 24 6 0 2.178656 5.259052 9.069414 25 6 0 1.273489 5.870697 8.222403 26 6 0 0.192614 9.629940 2.811621 27 6 0 1.221935 9.173076 1.995017 28 6 0 1.318062 9.629363 0.693610 29 6 0 0.423349 10.533656 0.153127 30 6 0 -0.605698 10.999510 0.959654 31 6 0 -0.699018 10.541596 2.258544 32 1 0 4.026903 12.292458 4.965292 33 1 0 0.037229 12.822525 3.942431 34 1 0 0.994139 7.855997 5.328490 35 1 0 -2.084802 8.973405 4.124354 36 1 0 -2.725907 7.235392 8.982826 37 1 0 -1.123075 6.680935 10.483982 38 1 0 0.468182 5.584306 11.989288 39 1 0 3.106050 4.862661 8.682381 40 1 0 1.490949 5.948954 7.167767 41 1 0 1.939163 8.467274 2.382058 42 1 0 0.533757 10.865112 -0.868411 43 1 0 -1.331000 11.711884 0.595657 44 1 0 -0.908730 10.831166 5.208471 45 1 0 0.198080 9.921555 6.243056 46 1 0 -0.409449 6.451700 3.722548 47 1 0 -2.175403 6.516239 3.627137 48 1 0 -1.194701 7.385974 2.442189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847023 0.000000 3 F 8.625869 5.410553 0.000000 4 O 4.646771 4.215462 4.784220 0.000000 5 N 5.379756 3.403268 5.619094 3.012601 0.000000 6 N 6.198525 4.667582 5.727359 3.114745 1.348641 7 N 7.484958 4.500754 5.765886 4.818084 2.185695 8 N 2.551138 5.225624 7.391358 2.794710 4.524154 9 N 9.328468 12.569689 13.216174 9.004214 10.432567 10 C 7.361037 5.129062 5.783863 4.237964 2.076904 11 C 6.294727 3.289255 5.638860 4.140466 1.342665 12 C 3.964339 2.904202 5.892998 2.414996 1.442332 13 C 3.992415 2.856243 4.868829 1.404862 2.493562 14 C 2.844611 3.066133 5.789431 2.437318 3.822848 15 C 3.754499 3.991116 5.464175 2.909098 5.033195 16 C 1.731255 4.205722 7.104519 2.956165 4.300675 17 C 1.711947 6.241825 9.474474 4.991014 5.949515 18 C 2.538418 6.274459 8.761181 4.098164 5.466447 19 C 8.171706 11.459702 12.309674 7.975854 9.428149 20 C 3.975503 7.546981 9.489270 4.772076 6.242828 21 C 4.688431 8.630681 10.857400 6.107920 7.264354 22 C 6.059841 9.845891 11.669469 6.985027 8.199525 23 C 6.749112 10.108644 11.257807 6.768465 8.247733 24 C 6.283853 9.207564 9.946668 5.594872 7.366588 25 C 4.971708 7.898340 8.990577 4.461788 6.315495 26 C 5.203016 2.363847 3.615355 2.349396 2.870277 27 C 6.351763 3.613589 2.343313 2.640107 3.661648 28 C 7.502531 4.066656 1.343926 4.021239 4.603148 29 C 7.739827 3.611731 2.347330 4.930569 4.930146 30 C 6.832230 2.344148 3.602621 4.780930 4.369319 31 C 5.529471 1.355877 4.054952 3.669128 3.335826 32 H 8.280304 6.174733 6.167363 4.914084 3.115096 33 H 6.207161 2.657412 5.888658 4.680574 2.125869 34 H 4.139653 4.753644 5.716902 0.972492 3.450022 35 H 2.844479 2.359211 6.089842 3.348577 4.011826 36 H 2.442555 7.130933 10.547973 6.047981 6.848806 37 H 4.410758 8.646523 11.381868 6.623832 7.506571 38 H 6.753443 10.703665 12.721383 8.011202 9.056122 39 H 7.106613 9.645801 9.790912 5.762470 7.686928 40 H 4.914625 7.286185 7.970193 3.586546 5.783713 41 H 6.501310 4.497591 2.583780 2.248000 3.930535 42 H 8.763837 4.498172 2.587411 5.970236 5.889944 43 H 7.267944 2.557510 4.499192 5.744993 5.021683 44 H 3.693979 2.323699 6.410487 3.345409 2.051508 45 H 3.622013 3.890492 6.706557 2.569648 2.057493 46 H 4.225181 4.805558 5.410787 2.567021 5.213644 47 H 3.541119 4.576589 6.401584 3.903146 5.931690 48 H 4.649780 3.725019 4.678652 3.270671 5.180202 6 7 8 9 10 6 N 0.000000 7 N 2.259281 0.000000 8 N 4.850314 6.688504 0.000000 9 N 9.808718 12.015039 7.606803 0.000000 10 C 1.318903 1.355978 6.152154 10.864959 0.000000 11 C 2.201427 1.318534 5.761314 11.723638 2.082843 12 C 2.440052 3.587225 3.289999 9.912301 3.467765 13 C 3.199222 4.419363 2.954516 9.961863 4.224412 14 C 4.644125 5.818378 2.463256 10.008153 5.715470 15 C 5.691840 6.888939 3.132365 10.285822 6.727215 16 C 4.970963 6.462975 1.301506 8.865632 6.188313 17 C 6.460097 8.095201 2.300819 7.744418 7.712762 18 C 5.739169 7.616651 1.376331 6.843788 7.043566 19 C 8.883834 11.098084 6.465075 1.159387 9.994418 20 C 6.219593 8.289093 2.455709 5.377814 7.515016 21 C 7.224518 9.251468 3.729361 4.819542 8.477727 22 C 7.968439 10.077778 4.867603 3.501328 9.177545 23 C 7.831454 10.038376 5.070778 2.586446 9.012522 24 C 6.915429 9.160514 4.228703 3.501642 8.113245 25 C 6.051495 8.249742 2.849315 4.820727 7.320482 26 C 3.623596 4.165677 4.410475 11.311757 4.260206 27 C 4.003168 4.542337 5.168113 11.525852 4.471433 28 C 4.965956 4.961726 6.510718 12.850236 5.126748 29 C 5.553595 5.068727 7.178984 13.910117 5.575764 30 C 5.283129 4.724244 6.658636 13.741442 5.401802 31 C 4.368983 4.259859 5.336575 12.504390 4.764372 32 H 2.094474 2.144679 6.882880 10.893366 1.077421 33 H 3.224367 2.146981 6.089726 12.471375 3.140480 34 H 3.495942 5.415293 1.963254 8.144283 4.742678 35 H 5.064138 5.867341 3.315011 10.914654 6.006634 36 H 7.347046 8.951850 3.340508 7.705539 8.578115 37 H 7.617045 9.505544 4.075425 5.620263 8.850055 38 H 8.836049 10.895576 5.825515 3.482965 10.012830 39 H 7.096505 9.355133 4.861960 3.484061 8.229141 40 H 5.513123 7.698090 2.492107 5.632235 6.776275 41 H 3.956097 4.916843 4.920273 10.750757 4.542772 42 H 6.465028 5.754590 8.247446 14.917979 6.341701 43 H 6.038332 5.193628 7.413629 14.631222 6.060497 44 H 3.283450 3.900072 3.764454 10.636067 4.106967 45 H 2.617298 4.195232 2.696523 8.933345 3.813659 46 H 5.623346 7.074309 2.923560 9.529756 6.711419 47 H 6.652683 7.841481 3.442238 10.484377 7.718740 48 H 5.880884 6.795270 4.132084 11.226375 6.761733 11 12 13 14 15 11 C 0.000000 12 C 2.505678 0.000000 13 C 3.438580 1.547850 0.000000 14 C 4.696018 2.529048 1.560353 0.000000 15 C 5.866397 3.896919 2.549978 1.529021 0.000000 16 C 5.365447 2.891756 2.503711 1.499584 2.477852 17 C 7.052674 4.642816 4.771662 3.903889 4.683814 18 C 6.702884 4.263241 4.238462 3.656480 4.325935 19 C 10.733155 8.838007 8.882325 8.881428 9.190643 20 C 7.545115 5.243218 5.250266 4.912678 5.437574 21 C 8.529376 6.308293 6.508043 6.130768 6.725240 22 C 9.484496 7.380343 7.567450 7.321082 7.829071 23 C 9.566134 7.550247 7.585953 7.508255 7.867993 24 C 8.703053 6.690458 6.543510 6.558289 6.806860 25 C 7.656864 5.490206 5.289354 5.200149 5.506773 26 C 3.288531 2.527633 1.516838 2.516184 3.004426 27 C 4.020515 3.635600 2.525760 3.555211 3.568394 28 C 4.601078 4.770827 3.793457 4.696297 4.572526 29 C 4.613517 5.106042 4.334174 5.072449 5.081355 30 C 3.981702 4.384072 3.832037 4.406591 4.702527 31 C 3.266138 3.082030 2.546900 3.133840 3.707996 32 H 3.123004 4.453788 5.119623 6.636364 7.564430 33 H 1.077254 2.824374 3.700690 4.708358 5.896703 34 H 4.702980 2.636075 1.919639 2.480616 3.010255 35 H 4.634883 2.753917 2.157593 1.089624 2.153920 36 H 7.917041 5.582815 5.821336 4.936935 5.689652 37 H 8.702789 6.485473 6.813383 6.306277 7.009999 38 H 10.309300 8.252013 8.533822 8.253394 8.805414 39 H 9.008787 7.136410 6.873151 7.025569 7.141979 40 H 7.116814 4.985649 4.555959 4.566486 4.734311 41 H 4.528471 3.894237 2.722246 3.780693 3.654921 42 H 5.436892 6.153044 5.413524 6.115753 6.037645 43 H 4.437689 5.042277 4.676242 5.095097 5.453697 44 H 2.639918 1.086315 2.183117 2.663958 4.134601 45 H 3.272807 1.087365 2.157269 2.846407 4.212879 46 H 6.182967 4.174922 2.772152 2.157818 1.088340 47 H 6.752405 4.686357 3.498624 2.163524 1.088374 48 H 5.817590 4.236049 2.805023 2.165315 1.088511 16 17 18 19 20 16 C 0.000000 17 C 2.424078 0.000000 18 C 2.222904 1.367366 0.000000 19 C 7.715945 6.598244 5.684404 0.000000 20 C 3.586458 2.530812 1.466051 4.218427 0.000000 21 C 4.714031 3.015367 2.496386 3.708476 1.398846 22 C 5.964586 4.392621 3.763939 2.446744 2.417154 23 C 6.305713 5.195495 4.257351 1.427059 2.791369 24 C 5.521118 4.938107 3.753382 2.446628 2.417625 25 C 4.140482 3.760991 2.478994 3.709261 1.398236 26 C 3.835051 6.191425 5.722843 10.259542 6.735292 27 C 4.828236 7.187871 6.530699 10.535762 7.363818 28 C 6.071632 8.466806 7.875252 11.878667 8.739974 29 C 6.522665 8.911038 8.507863 12.900214 9.518320 30 C 5.828726 8.134066 7.910296 12.683592 9.047345 31 C 4.499618 6.780920 6.559924 11.427653 7.714901 32 H 7.058303 8.497626 7.730689 10.105684 8.037285 33 H 5.473908 7.181947 7.018012 11.443687 8.012029 34 H 2.471723 4.215229 3.204849 7.089225 3.803974 35 H 2.117591 4.259731 4.326751 9.774358 5.691275 36 H 3.478519 1.076104 2.207323 6.598607 2.934148 37 H 4.825111 2.719044 2.721896 4.570678 2.155701 38 H 6.851436 5.050723 4.634729 2.667344 3.396660 39 H 6.157543 5.875740 4.619359 2.667686 3.397188 40 H 3.756083 4.031968 2.676719 4.580523 2.144263 41 H 4.848322 7.103009 6.269385 9.802811 6.921442 42 H 7.579880 9.970841 9.579885 13.922533 10.586776 43 H 6.474006 8.683319 8.601168 13.556316 9.809069 44 H 3.044303 4.660830 4.599397 9.537552 5.744633 45 H 2.631160 3.927636 3.454690 7.856629 4.315073 46 H 2.745078 4.783163 4.140184 8.471100 5.013433 47 H 2.699599 4.528290 4.396135 9.380471 5.560429 48 H 3.427865 5.714365 5.374806 10.148945 6.474367 21 22 23 24 25 21 C 0.000000 22 C 1.381112 0.000000 23 C 2.404322 1.398691 0.000000 24 C 2.782699 2.421532 1.397463 0.000000 25 C 2.409102 2.782507 2.404210 1.382340 0.000000 26 C 8.014791 9.053562 9.000613 7.887268 6.676583 27 C 8.706254 9.618924 9.370564 8.141375 7.049021 28 C 10.083238 11.000409 10.734111 9.486534 8.415004 29 C 10.819688 11.833689 11.695279 10.507270 9.358373 30 C 10.278669 11.386597 11.408621 10.318609 9.087552 31 C 8.922604 10.049938 10.127387 9.087036 7.827879 32 H 8.960507 9.525206 9.244119 8.350367 7.709025 33 H 8.977380 10.028675 10.217398 9.384977 8.256780 34 H 5.149169 6.027653 5.845102 4.705499 3.520538 35 H 6.802279 8.064114 8.377999 7.511798 6.139944 36 H 2.910336 4.235454 5.267173 5.288492 4.293693 37 H 1.080613 2.126114 3.378738 3.863182 3.393337 38 H 2.140170 1.080148 2.151930 3.399584 3.862636 39 H 3.862957 3.399891 2.150912 1.080269 2.141495 40 H 3.386303 3.862135 3.384083 2.136625 1.079662 41 H 8.286248 9.087173 8.706577 7.420968 6.426115 42 H 11.894276 12.899602 12.735408 11.527964 10.398764 43 H 10.989354 12.147535 12.254383 11.214333 9.953395 44 H 6.706562 7.877187 8.208354 7.448979 6.200977 45 H 5.308455 6.355082 6.569972 5.800854 4.635059 46 H 6.362573 7.337765 7.210789 6.058850 4.839270 47 H 6.750198 7.894926 8.043261 7.082141 5.781699 48 H 7.780592 8.867786 8.851319 7.734561 6.465206 26 27 28 29 30 26 C 0.000000 27 C 1.391068 0.000000 28 C 2.398459 1.382425 0.000000 29 C 2.817363 2.425176 1.382165 0.000000 30 C 2.437787 2.783538 2.376749 1.387964 0.000000 31 C 1.389971 2.373259 2.711052 2.385907 1.380402 32 H 5.140921 5.140128 5.716394 6.263857 6.259220 33 H 3.390498 4.302840 4.731983 4.443741 3.554391 34 H 3.181814 3.591466 4.973114 5.854916 5.614969 35 H 2.709415 3.938078 4.876451 4.949329 4.038339 36 H 7.234320 8.256485 9.528688 9.937804 9.112363 37 H 8.324229 9.152724 10.512077 11.133797 10.470463 38 H 10.033576 10.645790 12.028180 12.829371 12.334118 39 H 8.104375 8.176210 9.473058 10.587977 10.539379 40 H 5.849046 6.101203 7.449162 8.447748 8.273132 41 H 2.141670 1.078134 2.141746 3.396434 3.861577 42 H 3.896751 3.396439 2.140589 1.079626 2.158296 43 H 3.400939 3.862801 3.371056 2.159118 1.079829 44 H 2.898412 4.197057 5.175607 5.236358 4.262935 45 H 3.443808 4.433321 5.668870 6.124757 5.451824 46 H 3.360577 3.612708 4.717658 5.486044 5.324911 47 H 3.995961 4.611346 5.522810 5.912859 5.447859 48 H 2.663926 3.038721 3.795300 4.214949 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720693 0.000000 33 H 2.929193 4.152675 0.000000 34 H 4.416310 5.386256 5.244353 0.000000 35 H 2.803724 7.005442 4.399073 3.489760 0.000000 36 H 7.762424 9.344246 8.016019 5.251482 5.199659 37 H 9.096283 9.405711 9.047504 5.695829 6.828265 38 H 10.982916 10.344095 10.831872 7.057155 8.936492 39 H 9.380540 8.358625 9.759315 4.966772 8.038580 40 H 7.070275 7.177882 7.730593 2.695658 5.585307 41 H 3.358284 5.065944 5.002033 3.154075 4.414075 42 H 3.376721 6.947767 5.217491 6.904224 5.946689 43 H 2.129358 6.938147 3.782390 6.532521 4.529811 44 H 2.971515 5.153152 2.542284 3.533688 2.451476 45 H 4.131050 4.681212 3.705992 2.395135 3.255678 46 H 4.353666 7.439091 6.390249 2.553656 3.054055 47 H 4.500696 8.580441 6.690621 3.838692 2.508605 48 H 3.199590 7.596365 5.772735 3.652762 2.478285 36 37 38 39 40 36 H 0.000000 37 H 2.264942 0.000000 38 H 4.686908 2.449620 0.000000 39 H 6.303320 4.943418 4.291241 0.000000 40 H 4.767728 4.285579 4.942274 2.466301 0.000000 41 H 8.176218 8.843612 10.137758 7.351798 5.426402 42 H 10.993050 12.211849 13.900059 11.569950 9.469160 43 H 9.608816 11.096515 13.061358 11.488880 9.185172 44 H 5.520641 6.715756 8.683600 7.988089 5.782153 45 H 4.824055 5.498411 7.204433 6.324477 4.278803 46 H 5.800920 6.802852 8.358325 6.283607 3.966585 47 H 5.431725 6.939081 8.819445 7.495570 5.128354 48 H 6.719166 8.072957 9.856890 7.987713 5.622173 41 42 43 44 45 41 H 0.000000 42 H 4.276721 0.000000 43 H 4.940919 2.517506 0.000000 44 H 4.656940 6.245832 4.715085 0.000000 45 H 4.478125 7.181639 6.118535 1.767141 0.000000 46 H 3.372747 6.437759 6.188395 4.651556 4.331506 47 H 4.720849 6.816319 6.074341 4.766936 4.906387 48 H 3.315709 5.104120 4.705502 4.427577 4.776567 46 47 48 46 H 0.000000 47 H 1.769708 0.000000 48 H 1.768843 1.767008 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389597 0.0703956 0.0657447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6193356124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5794839610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000144 -0.000467 0.000609 Rot= 1.000000 0.000019 -0.000006 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3439. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3556 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3439. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 436. Error on total polarization charges = 0.01026 SCF Done: E(RPW6B95D3) = -1797.55918435 A.U. after 7 cycles NFock= 7 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 -0.000005336 -0.000008076 -0.000000204 2 9 0.000002196 0.000010696 0.000007106 3 9 -0.000000526 -0.000003147 -0.000005681 4 8 0.000026478 -0.000008523 -0.000003676 5 7 -0.000005396 -0.000011270 -0.000000079 6 7 0.000010580 -0.000008135 0.000009219 7 7 0.000008925 -0.000016627 0.000003329 8 7 -0.000014657 0.000010818 -0.000001494 9 7 -0.000020604 -0.000006527 -0.000009888 10 6 -0.000002474 0.000013536 -0.000009150 11 6 0.000003927 -0.000012969 -0.000010204 12 6 0.000001559 -0.000000676 -0.000002894 13 6 -0.000031202 -0.000002986 -0.000002930 14 6 0.000031446 0.000032483 0.000006645 15 6 -0.000020621 0.000000964 0.000002818 16 6 0.000006775 -0.000011578 0.000016773 17 6 -0.000001229 0.000008528 0.000004915 18 6 -0.000002657 -0.000002856 0.000001691 19 6 0.000022742 -0.000002095 0.000000492 20 6 -0.000004239 0.000002564 -0.000006100 21 6 0.000001813 -0.000005921 0.000012188 22 6 -0.000018305 0.000007691 -0.000012438 23 6 -0.000005384 -0.000009541 0.000001996 24 6 -0.000011132 0.000000941 -0.000010386 25 6 0.000008200 -0.000007325 -0.000000781 26 6 0.000010273 0.000001551 -0.000003178 27 6 0.000005920 -0.000010120 0.000011685 28 6 -0.000015526 0.000008791 -0.000007153 29 6 0.000016862 -0.000003653 -0.000005668 30 6 -0.000002165 0.000001869 0.000012995 31 6 -0.000008107 0.000001790 -0.000016693 32 1 0.000006449 -0.000006145 -0.000000922 33 1 0.000015646 0.000016614 0.000012291 34 1 -0.000009041 -0.000000714 0.000000089 35 1 -0.000001266 0.000005623 0.000003085 36 1 0.000000150 0.000009927 0.000006014 37 1 0.000000430 -0.000001521 0.000003304 38 1 -0.000003558 -0.000001258 0.000003173 39 1 0.000000328 -0.000006726 -0.000006411 40 1 0.000002826 -0.000004867 -0.000001169 41 1 -0.000005903 0.000003671 -0.000000121 42 1 0.000000004 0.000000855 0.000001538 43 1 0.000000857 0.000004632 0.000001730 44 1 0.000001162 0.000007545 -0.000003046 45 1 0.000005430 -0.000006730 -0.000002156 46 1 0.000001341 0.000004238 0.000002519 47 1 0.000000309 0.000005919 0.000002118 48 1 -0.000003298 -0.000001259 -0.000005293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032483 RMS 0.000009262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019194 RMS 0.000005391 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= -1.15D-07 DEPred=-1.12D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.99D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00316 0.00414 0.00465 0.00789 Eigenvalues --- 0.01094 0.01221 0.01357 0.01674 0.01746 Eigenvalues --- 0.01845 0.01881 0.01930 0.02119 0.02122 Eigenvalues --- 0.02183 0.02191 0.02223 0.02227 0.02234 Eigenvalues --- 0.02247 0.02256 0.02261 0.02267 0.02281 Eigenvalues --- 0.02297 0.02301 0.02314 0.02317 0.02334 Eigenvalues --- 0.02396 0.02505 0.02555 0.02755 0.03371 Eigenvalues --- 0.03731 0.04567 0.04979 0.05191 0.05429 Eigenvalues --- 0.05547 0.05667 0.05698 0.06024 0.06952 Eigenvalues --- 0.07270 0.07784 0.08099 0.09672 0.12729 Eigenvalues --- 0.15644 0.15856 0.15948 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16008 Eigenvalues --- 0.16013 0.16089 0.16175 0.16467 0.16870 Eigenvalues --- 0.19006 0.19877 0.21108 0.22017 0.22368 Eigenvalues --- 0.22584 0.22966 0.23273 0.23558 0.23851 Eigenvalues --- 0.23968 0.24348 0.24600 0.24990 0.25016 Eigenvalues --- 0.25122 0.25235 0.25620 0.25859 0.26236 Eigenvalues --- 0.29523 0.29627 0.30080 0.30952 0.31166 Eigenvalues --- 0.32819 0.33534 0.34554 0.34929 0.34994 Eigenvalues --- 0.35066 0.35127 0.35200 0.35478 0.35832 Eigenvalues --- 0.35950 0.35991 0.36003 0.36016 0.36038 Eigenvalues --- 0.36269 0.36346 0.36456 0.36495 0.37271 Eigenvalues --- 0.38894 0.40540 0.41209 0.42159 0.42922 Eigenvalues --- 0.43333 0.44000 0.45341 0.46102 0.46693 Eigenvalues --- 0.47287 0.47482 0.47717 0.47872 0.48434 Eigenvalues --- 0.48651 0.49099 0.50036 0.50702 0.53107 Eigenvalues --- 0.53557 0.53940 0.54503 0.56455 0.60235 Eigenvalues --- 0.64281 0.66622 1.28660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.22981628D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67336 -0.28152 -0.50262 0.00616 0.13892 RFO-DIIS coefs: 0.00214 -0.08039 0.03612 0.00783 0.00000 Iteration 1 RMS(Cart)= 0.00168771 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27160 0.00001 0.00002 0.00001 0.00003 3.27163 R2 3.23511 0.00000 -0.00003 0.00000 -0.00002 3.23509 R3 2.56224 0.00001 -0.00001 0.00000 -0.00001 2.56223 R4 2.53965 0.00000 0.00006 -0.00001 0.00005 2.53970 R5 2.65480 0.00002 0.00005 0.00004 0.00009 2.65489 R6 1.83774 0.00000 -0.00001 0.00000 -0.00001 1.83774 R7 2.54856 0.00001 -0.00000 0.00002 0.00002 2.54858 R8 2.53727 0.00000 -0.00004 0.00002 -0.00003 2.53724 R9 2.72561 -0.00001 0.00005 -0.00003 0.00002 2.72563 R10 2.49237 0.00001 -0.00001 0.00001 0.00000 2.49237 R11 2.56243 -0.00002 0.00000 -0.00002 -0.00002 2.56241 R12 2.49167 -0.00001 0.00003 -0.00001 0.00002 2.49168 R13 2.45949 -0.00002 -0.00004 -0.00001 -0.00005 2.45944 R14 2.60089 -0.00000 0.00003 -0.00001 0.00002 2.60091 R15 2.19092 -0.00002 -0.00001 -0.00000 -0.00001 2.19091 R16 2.03603 0.00000 -0.00001 0.00000 -0.00000 2.03603 R17 2.03571 -0.00001 -0.00000 -0.00001 -0.00001 2.03571 R18 2.92501 -0.00001 -0.00002 -0.00003 -0.00005 2.92496 R19 2.05284 0.00001 0.00002 0.00001 0.00002 2.05286 R20 2.05482 0.00000 -0.00000 -0.00000 -0.00000 2.05482 R21 2.94864 -0.00002 -0.00002 -0.00007 -0.00010 2.94854 R22 2.86641 0.00001 -0.00009 0.00007 -0.00002 2.86638 R23 2.88943 0.00000 -0.00005 0.00004 -0.00001 2.88942 R24 2.83380 0.00002 -0.00001 0.00005 0.00004 2.83384 R25 2.05909 0.00000 0.00001 0.00001 0.00002 2.05911 R26 2.05666 0.00000 -0.00001 0.00001 0.00000 2.05666 R27 2.05673 -0.00000 0.00003 -0.00003 0.00000 2.05673 R28 2.05699 0.00000 -0.00001 0.00002 0.00001 2.05699 R29 2.58395 0.00000 0.00001 0.00000 0.00001 2.58396 R30 2.03354 0.00000 -0.00001 0.00001 -0.00000 2.03354 R31 2.77043 -0.00001 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00004 -0.00002 0.00002 2.69677 R33 2.64344 0.00001 -0.00002 0.00003 0.00001 2.64345 R34 2.64228 0.00001 -0.00006 0.00006 0.00000 2.64228 R35 2.60992 -0.00002 0.00002 -0.00004 -0.00002 2.60990 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64314 0.00001 -0.00005 0.00005 -0.00000 2.64314 R38 2.04118 0.00000 -0.00001 0.00001 0.00001 2.04119 R39 2.64082 0.00000 -0.00004 0.00003 -0.00001 2.64081 R40 2.61224 -0.00001 0.00003 -0.00004 -0.00000 2.61224 R41 2.04141 0.00001 -0.00002 0.00002 0.00001 2.04142 R42 2.04026 0.00000 -0.00000 -0.00001 -0.00001 2.04026 R43 2.62874 -0.00000 -0.00002 0.00002 -0.00000 2.62874 R44 2.62666 0.00001 0.00003 -0.00003 0.00000 2.62667 R45 2.61241 0.00001 -0.00005 0.00005 -0.00000 2.61240 R46 2.03738 -0.00001 0.00001 -0.00003 -0.00001 2.03736 R47 2.61191 -0.00001 -0.00002 -0.00000 -0.00002 2.61189 R48 2.62287 0.00001 0.00000 0.00002 0.00002 2.62289 R49 2.04020 -0.00000 -0.00001 0.00000 -0.00001 2.04019 R50 2.60858 -0.00001 0.00002 -0.00002 0.00000 2.60858 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 -0.00001 0.00000 -0.00001 1.56204 A2 1.85480 -0.00001 -0.00004 -0.00005 -0.00009 1.85472 A3 1.91577 -0.00000 0.00005 -0.00003 0.00001 1.91578 A4 2.12722 -0.00000 -0.00012 0.00006 -0.00005 2.12716 A5 2.23757 0.00001 0.00005 -0.00002 0.00003 2.23760 A6 1.78471 -0.00000 -0.00008 0.00004 -0.00004 1.78467 A7 1.78526 0.00001 -0.00008 0.00006 -0.00002 1.78524 A8 1.95809 0.00001 0.00005 -0.00001 0.00003 1.95813 A9 2.01162 0.00000 0.00009 -0.00005 0.00004 2.01166 A10 2.12121 -0.00000 -0.00001 0.00001 -0.00000 2.12120 A11 2.15033 -0.00000 -0.00008 0.00004 -0.00004 2.15029 A12 1.92738 0.00000 0.00002 -0.00001 0.00001 1.92739 A13 2.13877 0.00001 -0.00002 0.00007 0.00005 2.13882 A14 2.21696 -0.00001 -0.00000 -0.00006 -0.00006 2.21690 A15 1.97151 0.00000 0.00002 -0.00003 -0.00001 1.97150 A16 1.87823 0.00000 -0.00000 -0.00002 -0.00002 1.87820 A17 1.88539 -0.00000 -0.00011 0.00008 -0.00003 1.88536 A18 1.93252 0.00000 0.00010 -0.00006 0.00005 1.93256 A19 1.89604 -0.00001 -0.00004 0.00001 -0.00003 1.89600 A20 1.89848 0.00000 0.00003 0.00002 0.00006 1.89853 A21 1.91382 -0.00000 -0.00007 0.00006 -0.00001 1.91381 A22 1.92781 0.00000 -0.00012 0.00008 -0.00004 1.92778 A23 1.86730 -0.00000 -0.00019 0.00022 0.00003 1.86733 A24 1.90086 -0.00001 0.00010 -0.00013 -0.00003 1.90083 A25 1.93949 0.00001 0.00013 -0.00012 0.00001 1.93950 A26 1.91463 0.00001 0.00014 -0.00010 0.00004 1.91467 A27 1.94176 -0.00001 0.00006 -0.00005 0.00001 1.94177 A28 1.91635 0.00001 0.00003 0.00009 0.00012 1.91647 A29 1.87953 0.00000 0.00001 -0.00001 -0.00000 1.87953 A30 1.91631 -0.00001 -0.00005 -0.00003 -0.00008 1.91622 A31 1.91174 0.00000 0.00001 -0.00001 -0.00000 1.91174 A32 1.89730 -0.00000 -0.00006 0.00001 -0.00005 1.89726 A33 1.91842 -0.00001 0.00005 -0.00008 -0.00002 1.91840 A34 1.92627 0.00000 -0.00000 0.00000 -0.00000 1.92627 A35 1.92862 0.00001 -0.00005 0.00009 0.00004 1.92866 A36 1.89863 0.00000 -0.00000 0.00000 -0.00000 1.89863 A37 1.89710 -0.00000 0.00002 -0.00002 -0.00001 1.89709 A38 1.89416 -0.00000 -0.00002 0.00001 -0.00001 1.89416 A39 1.98584 -0.00000 -0.00002 0.00001 -0.00001 1.98583 A40 2.15086 0.00000 -0.00017 0.00005 -0.00012 2.15075 A41 2.14645 -0.00000 0.00019 -0.00006 0.00013 2.14658 A42 1.92940 -0.00001 0.00004 -0.00002 0.00002 1.92942 A43 2.10542 0.00000 -0.00006 0.00001 -0.00005 2.10537 A44 2.24824 0.00000 0.00002 0.00001 0.00003 2.24827 A45 1.98935 0.00000 -0.00007 0.00003 -0.00004 1.98931 A46 2.08559 -0.00001 0.00004 -0.00003 0.00000 2.08559 A47 2.20822 0.00001 0.00003 0.00000 0.00004 2.20826 A48 2.11567 -0.00000 0.00004 -0.00004 0.00000 2.11567 A49 2.09191 0.00000 0.00003 0.00001 0.00004 2.09195 A50 2.07561 0.00000 -0.00008 0.00003 -0.00005 2.07556 A51 2.10833 -0.00000 0.00004 -0.00002 0.00002 2.10835 A52 2.09858 0.00000 0.00003 0.00003 0.00006 2.09863 A53 2.07620 -0.00000 -0.00006 -0.00001 -0.00008 2.07612 A54 2.08998 0.00000 0.00004 -0.00002 0.00002 2.09000 A55 2.09995 -0.00000 -0.00000 -0.00002 -0.00002 2.09993 A56 2.09323 0.00000 -0.00003 0.00003 -0.00000 2.09323 A57 2.09373 0.00000 0.00004 -0.00002 0.00002 2.09375 A58 2.09507 -0.00000 0.00003 -0.00002 0.00001 2.09508 A59 2.09438 0.00000 -0.00007 0.00004 -0.00003 2.09435 A60 2.08982 -0.00000 0.00003 -0.00002 0.00001 2.08984 A61 2.09321 0.00000 -0.00002 0.00003 0.00001 2.09322 A62 2.10015 -0.00000 -0.00001 -0.00001 -0.00002 2.10012 A63 2.10824 -0.00000 0.00004 -0.00002 0.00003 2.10826 A64 2.08201 0.00001 -0.00001 0.00005 0.00005 2.08206 A65 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09284 A66 2.10361 -0.00001 -0.00010 0.00014 0.00004 2.10364 A67 2.13473 0.00001 0.00008 -0.00014 -0.00005 2.13467 A68 2.04484 -0.00000 0.00002 -0.00000 0.00002 2.04485 A69 2.08942 -0.00000 -0.00002 -0.00001 -0.00003 2.08938 A70 2.09038 -0.00000 0.00006 -0.00002 0.00004 2.09041 A71 2.10339 0.00000 -0.00004 0.00003 -0.00001 2.10339 A72 2.06848 0.00000 -0.00003 0.00001 -0.00002 2.06847 A73 2.07459 -0.00000 -0.00002 -0.00001 -0.00003 2.07456 A74 2.14011 0.00000 0.00005 -0.00001 0.00004 2.14016 A75 2.06269 -0.00000 -0.00003 0.00000 -0.00003 2.06267 A76 2.09979 0.00000 0.00003 -0.00001 0.00003 2.09982 A77 2.12069 0.00000 -0.00000 0.00001 0.00000 2.12069 A78 2.07779 0.00000 0.00002 -0.00001 0.00001 2.07780 A79 2.12179 -0.00000 -0.00001 0.00001 0.00000 2.12180 A80 2.08359 -0.00000 -0.00001 0.00000 -0.00001 2.08358 A81 2.07390 0.00000 0.00007 -0.00010 -0.00003 2.07387 A82 2.05760 0.00000 -0.00003 0.00007 0.00004 2.05763 A83 2.15150 -0.00000 -0.00004 0.00003 -0.00001 2.15150 A84 3.14151 -0.00001 -0.00048 0.00037 -0.00011 3.14141 A85 3.14134 0.00001 0.00011 0.00001 0.00012 3.14146 D1 0.00040 0.00000 0.00007 0.00012 0.00019 0.00060 D2 3.13343 0.00000 -0.00010 -0.00005 -0.00015 3.13328 D3 0.00546 -0.00000 -0.00006 -0.00016 -0.00022 0.00523 D4 -3.12039 -0.00000 -0.00021 -0.00009 -0.00031 -3.12070 D5 1.24216 -0.00000 -0.00025 -0.00004 -0.00029 1.24187 D6 -0.85285 0.00001 -0.00025 0.00003 -0.00022 -0.85307 D7 -2.93591 0.00000 -0.00024 -0.00002 -0.00026 -2.93617 D8 0.00647 -0.00000 0.00002 -0.00004 -0.00003 0.00644 D9 3.07614 0.00000 -0.00020 0.00011 -0.00009 3.07605 D10 -0.00822 0.00000 -0.00001 0.00003 0.00003 -0.00820 D11 -3.13779 0.00001 -0.00010 0.00032 0.00022 -3.13756 D12 -3.07209 0.00000 0.00024 -0.00013 0.00010 -3.07199 D13 0.08153 0.00001 0.00014 0.00016 0.00030 0.08183 D14 -1.34951 0.00001 0.00020 -0.00013 0.00006 -1.34945 D15 2.79513 0.00000 0.00006 -0.00003 0.00003 2.79516 D16 0.74811 -0.00000 0.00008 -0.00009 -0.00001 0.74810 D17 1.70592 0.00001 -0.00006 0.00005 -0.00002 1.70590 D18 -0.43263 0.00000 -0.00020 0.00015 -0.00005 -0.43268 D19 -2.47964 -0.00000 -0.00018 0.00009 -0.00009 -2.47973 D20 -0.00287 0.00000 -0.00003 0.00004 0.00002 -0.00285 D21 3.13051 0.00000 -0.00009 0.00007 -0.00002 3.13050 D22 -0.00183 0.00000 0.00002 -0.00002 -0.00000 -0.00183 D23 -3.13505 0.00000 0.00009 -0.00005 0.00003 -3.13502 D24 0.00593 -0.00000 -0.00001 -0.00001 -0.00001 0.00591 D25 3.13482 -0.00001 0.00009 -0.00031 -0.00022 3.13460 D26 -0.00618 -0.00000 -0.00006 -0.00005 -0.00010 -0.00628 D27 -3.13923 -0.00000 0.00011 0.00013 0.00024 -3.13899 D28 0.01062 -0.00000 0.00001 -0.00008 -0.00008 0.01054 D29 -3.13862 0.00000 0.00016 -0.00006 0.00010 -3.13852 D30 1.24939 -0.00000 -0.00039 0.00003 -0.00036 1.24902 D31 -2.92243 -0.00001 -0.00052 0.00008 -0.00044 -2.92286 D32 -0.81136 -0.00000 -0.00019 -0.00020 -0.00040 -0.81176 D33 -2.92587 -0.00000 -0.00031 -0.00006 -0.00037 -2.92624 D34 -0.81450 -0.00001 -0.00044 -0.00000 -0.00044 -0.81494 D35 1.29657 0.00000 -0.00011 -0.00029 -0.00041 1.29616 D36 -0.84213 -0.00000 -0.00023 -0.00006 -0.00029 -0.84242 D37 1.26925 -0.00000 -0.00036 -0.00000 -0.00036 1.26888 D38 -2.90288 0.00000 -0.00003 -0.00029 -0.00033 -2.90320 D39 -0.98000 0.00000 0.00001 -0.00004 -0.00003 -0.98003 D40 1.14499 -0.00000 0.00000 -0.00005 -0.00005 1.14494 D41 -3.07514 0.00000 -0.00005 0.00001 -0.00004 -3.07518 D42 -3.08277 0.00001 0.00011 -0.00008 0.00002 -3.08275 D43 -0.95779 0.00000 0.00010 -0.00009 0.00001 -0.95778 D44 1.10527 0.00001 0.00005 -0.00003 0.00002 1.10529 D45 1.07419 0.00000 -0.00021 0.00021 0.00000 1.07419 D46 -3.08401 -0.00000 -0.00021 0.00020 -0.00001 -3.08402 D47 -1.02095 -0.00000 -0.00027 0.00026 -0.00000 -1.02095 D48 0.08488 0.00000 -0.00014 0.00014 -0.00000 0.08488 D49 -3.06327 0.00000 -0.00006 0.00006 0.00000 -3.06327 D50 2.17357 0.00000 -0.00027 0.00028 0.00001 2.17358 D51 -0.97458 0.00000 -0.00018 0.00020 0.00001 -0.97457 D52 -2.00666 -0.00000 0.00003 -0.00003 0.00000 -2.00666 D53 1.12837 -0.00000 0.00012 -0.00011 0.00001 1.12838 D54 1.02090 0.00000 0.00038 -0.00027 0.00011 1.02101 D55 3.11511 -0.00000 0.00041 -0.00031 0.00009 3.11520 D56 -1.07289 0.00000 0.00035 -0.00024 0.00011 -1.07278 D57 -1.10411 -0.00001 0.00034 -0.00033 0.00001 -1.10411 D58 0.99010 -0.00001 0.00037 -0.00038 -0.00001 0.99009 D59 3.08529 -0.00000 0.00032 -0.00031 0.00001 3.08529 D60 3.09686 0.00000 0.00044 -0.00032 0.00012 3.09698 D61 -1.09212 -0.00000 0.00046 -0.00037 0.00010 -1.09202 D62 1.00307 0.00000 0.00041 -0.00030 0.00011 1.00319 D63 2.29743 0.00001 0.00087 0.00029 0.00116 2.29860 D64 -0.85351 0.00001 0.00069 0.00010 0.00079 -0.85272 D65 -1.84562 0.00001 0.00093 0.00027 0.00120 -1.84442 D66 1.28662 0.00000 0.00075 0.00008 0.00083 1.28745 D67 0.24541 0.00000 0.00088 0.00024 0.00112 0.24654 D68 -2.90552 0.00000 0.00069 0.00006 0.00075 -2.90477 D69 -0.01013 0.00000 0.00004 0.00017 0.00022 -0.00991 D70 3.13975 0.00000 -0.00012 0.00015 0.00003 3.13977 D71 3.11408 0.00000 0.00021 0.00010 0.00031 3.11439 D72 -0.01923 0.00000 0.00004 0.00007 0.00012 -0.01911 D73 2.94748 0.00000 0.00155 0.00012 0.00167 2.94915 D74 -0.19300 0.00000 0.00158 0.00010 0.00168 -0.19132 D75 -0.20281 0.00001 0.00172 0.00015 0.00188 -0.20093 D76 2.93989 0.00001 0.00176 0.00012 0.00188 2.94177 D77 3.13754 0.00000 0.00008 0.00002 0.00009 3.13763 D78 -0.01796 0.00000 0.00010 0.00006 0.00016 -0.01779 D79 -0.00516 0.00000 0.00004 0.00005 0.00009 -0.00507 D80 3.12254 0.00000 0.00007 0.00009 0.00016 3.12270 D81 -3.14027 -0.00000 -0.00005 -0.00003 -0.00008 -3.14035 D82 -0.00562 -0.00000 -0.00002 -0.00001 -0.00003 -0.00565 D83 0.00241 -0.00000 -0.00002 -0.00006 -0.00008 0.00233 D84 3.13706 0.00000 0.00001 -0.00004 -0.00003 3.13703 D85 0.00453 0.00000 -0.00004 -0.00000 -0.00004 0.00449 D86 3.13881 -0.00000 -0.00002 0.00001 -0.00000 3.13881 D87 -3.12334 -0.00000 -0.00006 -0.00005 -0.00011 -3.12345 D88 0.01094 -0.00000 -0.00005 -0.00003 -0.00007 0.01087 D89 3.13797 -0.00000 -0.00001 0.00002 0.00001 3.13798 D90 -0.00113 -0.00000 0.00001 -0.00002 -0.00002 -0.00115 D91 0.00366 -0.00000 -0.00003 -0.00000 -0.00003 0.00363 D92 -3.13544 -0.00000 -0.00001 -0.00004 -0.00006 -3.13549 D93 -3.14067 0.00000 0.00003 -0.00003 0.00000 -3.14067 D94 0.00346 -0.00000 -0.00000 -0.00002 -0.00002 0.00344 D95 -0.00157 0.00000 0.00002 0.00001 0.00003 -0.00155 D96 -3.14063 -0.00000 -0.00002 0.00002 0.00000 -3.14062 D97 0.00091 0.00000 -0.00001 0.00003 0.00002 0.00093 D98 -3.13370 -0.00000 -0.00004 0.00001 -0.00003 -3.13373 D99 3.13995 0.00000 0.00003 0.00002 0.00005 3.14000 D100 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13379 -0.00000 0.00001 -0.00002 -0.00001 3.13378 D102 -0.00934 -0.00000 0.00003 -0.00005 -0.00001 -0.00935 D103 -0.00157 -0.00000 -0.00007 0.00005 -0.00001 -0.00159 D104 3.13849 -0.00000 -0.00005 0.00003 -0.00002 3.13847 D105 0.02862 0.00000 -0.00001 0.00010 0.00010 0.02871 D106 -3.13393 -0.00000 0.00004 -0.00005 -0.00000 -3.13393 D107 -3.11933 0.00000 0.00008 0.00002 0.00010 -3.11923 D108 0.00131 -0.00000 0.00013 -0.00012 0.00000 0.00131 D109 3.14138 0.00000 -0.00001 0.00001 0.00000 3.14139 D110 -0.00131 0.00000 -0.00003 0.00006 0.00002 -0.00129 D111 0.00133 0.00000 -0.00002 0.00003 0.00001 0.00134 D112 -3.14136 0.00000 -0.00005 0.00008 0.00003 -3.14133 D113 -3.13825 -0.00000 0.00005 -0.00005 -0.00000 -3.13825 D114 -0.00112 -0.00000 0.00001 0.00000 0.00001 -0.00111 D115 0.00444 -0.00000 0.00008 -0.00010 -0.00002 0.00442 D116 3.14157 -0.00000 0.00003 -0.00004 -0.00001 3.14156 D117 -0.00459 0.00000 -0.00002 0.00003 0.00001 -0.00458 D118 3.13410 -0.00000 -0.00005 0.00004 -0.00001 3.13409 D119 3.14152 -0.00000 0.00002 -0.00003 -0.00000 3.14152 D120 -0.00297 -0.00000 -0.00001 -0.00001 -0.00002 -0.00299 D121 3.12265 -0.00000 -0.00003 -0.00007 -0.00010 3.12255 D122 0.00183 0.00000 -0.00008 0.00008 0.00000 0.00183 D123 -0.01611 -0.00000 -0.00000 -0.00008 -0.00008 -0.01619 D124 -3.13693 0.00000 -0.00005 0.00007 0.00002 -3.13691 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.010482 0.000006 NO RMS Displacement 0.001688 0.000004 NO Predicted change in Energy=-6.017619D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901805 8.104236 6.706742 2 9 0 -1.699663 11.029545 3.033139 3 9 0 2.320902 9.172210 -0.074824 4 8 0 1.177776 8.315930 4.491349 5 7 0 1.079338 11.286589 4.981204 6 7 0 2.364400 11.070850 5.328963 7 7 0 2.159503 13.024254 4.212421 8 7 0 -0.480178 7.325859 6.511606 9 7 0 3.575975 4.013337 12.028795 10 6 0 2.967997 12.140132 4.847490 11 6 0 0.978177 12.447504 4.314305 12 6 0 0.046480 10.313766 5.240379 13 6 0 0.063599 9.133663 4.238972 14 6 0 -1.257617 8.318521 4.395421 15 6 0 -1.261006 7.088631 3.486989 16 6 0 -1.427268 7.895084 5.823963 17 6 0 -2.169859 7.376289 8.072418 18 6 0 -0.876818 7.028312 7.795528 19 6 0 2.820039 4.523919 11.313232 20 6 0 0.069283 6.385573 8.712631 21 6 0 -0.208285 6.272891 10.079031 22 6 0 0.687191 5.661534 10.934486 23 6 0 1.889472 5.152569 10.432684 24 6 0 2.180150 5.262470 9.070218 25 6 0 1.274778 5.873572 8.223038 26 6 0 0.192300 9.629912 2.811411 27 6 0 1.221308 9.172915 1.994487 28 6 0 1.317201 9.629405 0.693135 29 6 0 0.422617 10.534023 0.153009 30 6 0 -0.606115 11.000007 0.959879 31 6 0 -0.699236 10.541896 2.258714 32 1 0 4.028396 12.289857 4.965693 33 1 0 0.039108 12.822553 3.942883 34 1 0 0.993904 7.855604 5.328025 35 1 0 -2.084985 8.973816 4.124579 36 1 0 -2.726563 7.234203 8.982302 37 1 0 -1.125544 6.676638 10.483192 38 1 0 0.466091 5.581061 11.988699 39 1 0 3.108638 4.868208 8.683624 40 1 0 1.493255 5.953498 7.168741 41 1 0 1.938464 8.466877 2.381208 42 1 0 0.532853 10.865623 -0.868497 43 1 0 -1.331315 11.712645 0.596193 44 1 0 -0.908081 10.831353 5.208387 45 1 0 0.198221 9.920937 6.242885 46 1 0 -0.410445 6.451671 3.722172 47 1 0 -2.176394 6.516781 3.627043 48 1 0 -1.195597 7.386294 2.442010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847467 0.000000 3 F 8.625942 5.410552 0.000000 4 O 4.647124 4.215417 4.784338 0.000000 5 N 5.380925 3.403509 5.619208 3.012384 0.000000 6 N 6.199354 4.667882 5.727796 3.114363 1.348653 7 N 7.486325 4.501415 5.765828 4.817666 2.185695 8 N 2.551123 5.225338 7.391625 2.794725 4.523450 9 N 9.328523 12.569063 13.216912 9.004263 10.430816 10 C 7.362055 5.129555 5.784157 4.237481 2.076884 11 C 6.296189 3.289806 5.638699 4.140180 1.342651 12 C 3.965429 2.904008 5.893007 2.415000 1.442343 13 C 3.992897 2.856133 4.868854 1.404910 2.493536 14 C 2.844552 3.066083 5.789445 2.437283 3.822816 15 C 3.753729 3.991140 5.464236 2.909065 5.033163 16 C 1.731272 4.205680 7.104613 2.956218 4.300654 17 C 1.711935 6.241930 9.474694 4.991356 5.950070 18 C 2.538433 6.274336 8.761516 4.098404 5.466251 19 C 8.171776 11.459093 12.310303 7.975867 9.426469 20 C 3.975520 7.546673 9.489705 4.772238 6.242092 21 C 4.688412 8.631023 10.858343 6.108793 7.265189 22 C 6.059827 9.846009 11.670423 6.985736 8.199792 23 C 6.749172 10.108115 11.258391 6.768517 8.246281 24 C 6.283942 9.206434 9.946742 5.594140 7.363547 25 C 4.971807 7.897240 8.990546 4.460944 6.312562 26 C 5.203343 2.363823 3.615355 2.349448 2.870438 27 C 6.351967 3.613578 2.343322 2.640197 3.661728 28 C 7.502640 4.066630 1.343951 4.021329 4.603299 29 C 7.739965 3.611753 2.347324 4.930659 4.930426 30 C 6.832431 2.344169 3.602621 4.780985 4.369661 31 C 5.529778 1.355872 4.054957 3.669163 3.336142 32 H 8.281206 6.175258 6.167825 4.913566 3.115081 33 H 6.208897 2.658164 5.888426 4.680494 2.125882 34 H 4.139955 4.753494 5.717093 0.972489 3.449527 35 H 2.844456 2.359181 6.089843 3.348573 4.011940 36 H 2.442507 7.131037 10.548190 6.048359 6.849489 37 H 4.410750 8.647583 11.383214 6.625310 7.508996 38 H 6.753385 10.704136 12.722628 8.012257 9.057268 39 H 7.106713 9.644160 9.790576 5.761092 7.682551 40 H 4.914842 7.284517 7.969589 3.584556 5.779144 41 H 6.501535 4.497583 2.583766 2.248139 3.930502 42 H 8.763925 4.498196 2.587408 5.970328 5.890234 43 H 7.268140 2.557540 4.499196 5.745037 5.022060 44 H 3.695561 2.323270 6.410258 3.345488 2.051508 45 H 3.622945 3.890173 6.706700 2.569719 2.057477 46 H 4.224394 4.805598 5.410986 2.567010 5.213544 47 H 3.539883 4.576574 6.401624 3.903129 5.931661 48 H 4.649142 3.725157 4.678645 3.270614 5.180264 6 7 8 9 10 6 N 0.000000 7 N 2.259300 0.000000 8 N 4.849249 6.687740 0.000000 9 N 9.806332 12.012440 7.606875 0.000000 10 C 1.318905 1.355968 6.151131 10.862116 0.000000 11 C 2.201436 1.318542 5.760744 11.721650 2.082822 12 C 2.440036 3.587243 3.289524 9.911373 3.467743 13 C 3.199134 4.419301 2.954439 9.961720 4.224297 14 C 4.643901 5.818429 2.463336 10.008327 5.715321 15 C 5.691617 6.888959 3.132774 10.286703 6.727042 16 C 4.970640 6.463001 1.301480 8.865683 6.188077 17 C 6.460327 8.095830 2.300804 7.744480 7.713101 18 C 5.738602 7.616379 1.376341 6.843828 7.043028 19 C 8.881519 11.095653 6.465130 1.159381 9.991717 20 C 6.218407 8.288124 2.455719 5.377856 7.513774 21 C 7.225113 9.252266 3.729503 4.819521 8.478343 22 C 7.968414 10.077872 4.867710 3.501305 9.177463 23 C 7.829404 10.036334 5.070827 2.586448 9.010196 24 C 6.911455 9.156632 4.228642 3.501691 8.108906 25 C 6.047698 8.246214 2.849212 4.820764 7.316495 26 C 3.623864 4.165847 4.410479 11.311735 4.260437 27 C 4.003443 4.542275 5.168271 11.526189 4.471570 28 C 4.966416 4.961840 6.510875 12.850660 5.127138 29 C 5.554206 5.069206 7.179074 13.910331 5.576442 30 C 5.283737 4.724961 6.658596 13.741337 5.402563 31 C 4.369449 4.260453 5.336475 12.504159 4.764947 32 H 2.094475 2.144649 6.881741 10.890036 1.077421 33 H 3.224386 2.146953 6.089469 12.469711 3.140447 34 H 3.495149 5.414623 1.963265 8.144349 4.741850 35 H 5.064101 5.867661 3.314976 10.914643 6.006728 36 H 7.347425 8.952659 3.340507 7.705652 8.578626 37 H 7.619375 9.508225 4.075718 5.620172 8.852569 38 H 8.837049 10.896755 5.825658 3.482921 10.013881 39 H 7.090868 9.349524 4.861822 3.484161 8.222930 40 H 5.507356 7.692809 2.491915 5.632235 6.770341 41 H 3.956180 4.916492 4.920563 10.751344 4.542608 42 H 6.465694 5.755121 8.247550 14.918262 6.342461 43 H 6.038984 5.194539 7.413530 14.630968 6.061383 44 H 3.283448 3.900107 3.764302 10.635321 4.106961 45 H 2.617228 4.195234 2.695713 8.932285 3.813609 46 H 5.623020 7.074166 2.924040 9.530845 6.711095 47 H 6.652434 7.841548 3.442740 10.485533 7.718570 48 H 5.880819 6.795414 4.132443 11.227252 6.761718 11 12 13 14 15 11 C 0.000000 12 C 2.505696 0.000000 13 C 3.438557 1.547822 0.000000 14 C 4.696153 2.528957 1.560302 0.000000 15 C 5.866507 3.896843 2.549943 1.529016 0.000000 16 C 5.365609 2.891804 2.503789 1.499604 2.477792 17 C 7.053422 4.643422 4.772002 3.903881 4.683472 18 C 6.702803 4.263270 4.238630 3.656552 4.326054 19 C 10.731292 8.837109 8.882165 8.881575 9.191450 20 C 7.544426 5.242876 5.250300 4.912764 5.437949 21 C 8.530275 6.309209 6.508781 6.130996 6.725226 22 C 9.484770 7.380828 7.567989 7.321286 7.829258 23 C 9.564574 7.549477 7.585841 7.508392 7.868705 24 C 8.699894 6.688483 6.542695 6.558308 6.808000 25 C 7.653937 5.488196 5.288471 5.200139 5.507879 26 C 3.288635 2.527609 1.516825 2.516166 3.004432 27 C 4.020399 3.635599 2.525776 3.555213 3.568428 28 C 4.601032 4.770798 3.793446 4.696277 4.572559 29 C 4.613723 5.106009 4.334166 5.072445 5.081411 30 C 3.982136 4.384004 3.831998 4.406560 4.702555 31 C 3.266575 3.081957 2.546853 3.133800 3.708002 32 H 3.122979 4.453768 5.119502 6.636162 7.564197 33 H 1.077250 2.824458 3.700835 4.708778 5.897117 34 H 4.702491 2.635878 1.919619 2.480602 3.010362 35 H 4.635242 2.753837 2.157556 1.089635 2.153923 36 H 7.917942 5.583499 5.821695 4.936904 5.689245 37 H 8.705383 6.487636 6.814786 6.306677 7.009632 38 H 10.310509 8.253144 8.534709 8.253649 8.805379 39 H 9.004196 7.133502 6.871776 7.025491 7.143464 40 H 7.112329 4.982336 4.554219 4.566392 4.736009 41 H 4.528179 3.894286 2.722317 3.780741 3.654986 42 H 5.437104 6.153006 5.413513 6.115746 6.037703 43 H 4.438257 5.042187 4.676192 5.095060 5.453728 44 H 2.639942 1.086327 2.183135 2.664096 4.134698 45 H 3.272811 1.087363 2.157219 2.846107 4.212631 46 H 6.182953 4.174866 2.772161 2.157799 1.088340 47 H 6.752564 4.686268 3.498584 2.163521 1.088376 48 H 5.817786 4.236003 2.804986 2.165343 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424074 0.000000 18 C 2.222917 1.367374 0.000000 19 C 7.715986 6.598331 5.684450 0.000000 20 C 3.586459 2.530839 1.466048 4.218476 0.000000 21 C 4.714131 3.015254 2.496394 3.708490 1.398853 22 C 5.964657 4.392557 3.763942 2.446765 2.417164 23 C 6.305748 5.195571 4.257389 1.427067 2.791410 24 C 5.521077 4.938261 3.753410 2.446636 2.417641 25 C 4.140425 3.761166 2.479023 3.709271 1.398236 26 C 3.835114 6.191672 5.723003 10.259490 6.735375 27 C 4.828322 7.188123 6.530967 10.536039 7.364095 28 C 6.071686 8.466990 7.875493 11.879013 8.740255 29 C 6.522714 8.911187 8.508034 12.900370 9.518488 30 C 5.828736 8.134177 7.910357 12.683460 9.047338 31 C 4.499627 6.781073 6.559963 11.427407 7.714835 32 H 7.057970 8.497838 7.730003 10.102533 8.035838 33 H 5.474365 7.182923 7.018193 11.442156 8.011624 34 H 2.471758 4.215547 3.205088 7.089259 3.804139 35 H 2.117583 4.259662 4.326722 9.774332 5.691229 36 H 3.478510 1.076103 2.207346 6.598762 2.934220 37 H 4.825356 2.718812 2.721961 4.570644 2.155740 38 H 6.851531 5.050578 4.634719 2.667373 3.396663 39 H 6.157442 5.875932 4.619375 2.667707 3.397193 40 H 3.756014 4.032291 2.676814 4.580486 2.144290 41 H 4.848471 7.103349 6.269781 9.803323 6.921892 42 H 7.579921 9.970961 9.580056 13.922749 10.586962 43 H 6.473991 8.683379 8.601161 13.556048 9.808972 44 H 3.044695 4.661783 4.599717 9.536862 5.744556 45 H 2.630930 3.928133 3.454518 7.855581 4.314518 46 H 2.744977 4.782792 4.140320 8.472098 5.013900 47 H 2.699511 4.527709 4.396229 9.381542 5.560889 48 H 3.427849 5.714086 5.374936 10.149734 6.474724 21 22 23 24 25 21 C 0.000000 22 C 1.381100 0.000000 23 C 2.404324 1.398689 0.000000 24 C 2.782675 2.421503 1.397457 0.000000 25 C 2.409074 2.782475 2.404210 1.382338 0.000000 26 C 8.015508 9.054132 9.000600 7.886619 6.675894 27 C 8.707108 9.619702 9.370848 8.141064 7.048643 28 C 10.084063 11.001190 10.734447 9.486322 8.414720 29 C 10.820406 11.834331 11.695444 10.506893 9.357956 30 C 10.279243 11.387042 11.408528 10.317955 9.086890 31 C 8.923160 10.050330 10.127193 9.086241 7.827077 32 H 8.961002 9.524957 9.241421 8.345496 7.704637 33 H 8.978395 10.029094 10.216164 9.382349 8.254389 34 H 5.149981 6.028302 5.845168 4.704841 3.519722 35 H 6.802389 8.064180 8.377972 7.511645 6.139779 36 H 2.910096 4.235330 5.267313 5.288789 4.294010 37 H 1.080612 2.126055 3.378707 3.863157 3.393339 38 H 2.140150 1.080151 2.151930 3.399564 3.862608 39 H 3.862936 3.399876 2.150916 1.080272 2.141481 40 H 3.386301 3.862100 3.384050 2.136576 1.079659 41 H 8.287254 9.088136 8.707083 7.420882 6.425939 42 H 11.894992 12.900263 12.735623 11.527661 10.398415 43 H 10.989828 12.147864 12.254167 11.213574 9.952651 44 H 6.707642 7.877825 8.207811 7.447373 6.199402 45 H 5.309379 6.355528 6.569024 5.798549 4.632618 46 H 6.362585 7.338024 7.211675 6.060278 4.840658 47 H 6.749895 7.894953 8.044196 7.083849 5.783379 48 H 7.780652 8.868024 8.852008 7.735596 6.466171 26 27 28 29 30 26 C 0.000000 27 C 1.391067 0.000000 28 C 2.398435 1.382423 0.000000 29 C 2.817368 2.425193 1.382155 0.000000 30 C 2.437785 2.783550 2.376730 1.387972 0.000000 31 C 1.389973 2.373271 2.711032 2.385919 1.380403 32 H 5.141194 5.140344 5.716934 6.264704 6.260108 33 H 3.390671 4.302755 4.731868 4.443826 3.554757 34 H 3.181837 3.591586 4.973237 5.855005 5.614982 35 H 2.709409 3.938084 4.876420 4.949311 4.038296 36 H 7.234575 8.256745 9.528867 9.937935 9.112456 37 H 8.325549 9.154082 10.513374 11.135030 10.471620 38 H 10.034480 10.646879 12.029266 12.830327 12.334889 39 H 8.103194 8.175394 9.472389 10.587141 10.538244 40 H 5.847635 6.100124 7.448272 8.446773 8.271915 41 H 2.141685 1.078126 2.141735 3.396433 3.861580 42 H 3.896752 3.396455 2.140592 1.079623 2.158301 43 H 3.400936 3.862815 3.371042 2.159129 1.079831 44 H 2.898240 4.196888 5.175331 5.236029 4.262564 45 H 3.443799 4.433411 5.668936 6.124771 5.451743 46 H 3.360655 3.612849 4.717818 5.486211 5.325026 47 H 3.995942 4.611362 5.522811 5.912867 5.447830 48 H 2.663933 3.038703 3.795294 4.215014 3.950079 31 32 33 34 35 31 C 0.000000 32 H 5.721329 0.000000 33 H 2.929671 4.152629 0.000000 34 H 4.416283 5.385353 5.244124 0.000000 35 H 2.803681 7.005500 4.399723 3.489733 0.000000 36 H 7.762572 9.344638 8.017128 5.251834 5.199553 37 H 9.097471 9.408194 9.050101 5.697172 6.828580 38 H 10.983646 10.345075 10.833129 7.058096 8.936619 39 H 9.379238 8.351637 9.755421 4.965550 8.038322 40 H 7.068860 7.171458 7.726877 2.693622 5.585073 41 H 3.358299 5.065822 5.001829 3.154295 4.414122 42 H 3.376728 6.948743 5.217541 6.904322 5.946665 43 H 2.129355 6.939179 3.782894 6.532506 4.529758 44 H 2.971190 5.153149 2.542350 3.533687 2.451568 45 H 4.130936 4.681158 3.706036 2.394929 3.255347 46 H 4.353740 7.438687 6.390535 2.553818 3.054052 47 H 4.500652 8.580198 6.691110 3.838824 2.508569 48 H 3.199656 7.596315 5.773216 3.652841 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.264246 0.000000 38 H 4.686613 2.449519 0.000000 39 H 6.303706 4.943396 4.291240 0.000000 40 H 4.768235 4.285630 4.942243 2.466209 0.000000 41 H 8.176577 8.845069 10.139019 7.351202 5.425473 42 H 10.993145 12.213055 13.901027 11.569212 9.468291 43 H 9.608849 11.097587 13.062013 11.487647 9.183918 44 H 5.521667 6.718074 8.684846 7.985637 5.779522 45 H 4.824656 5.500730 7.205599 6.321219 4.274915 46 H 5.800494 6.802453 8.358334 6.285484 3.968764 47 H 5.431038 6.938055 8.819047 7.497891 5.131007 48 H 6.718810 8.072740 9.856944 7.989052 5.623595 41 42 43 44 45 41 H 0.000000 42 H 4.276717 0.000000 43 H 4.940925 2.517516 0.000000 44 H 4.656877 6.245477 4.714672 0.000000 45 H 4.478313 7.181655 6.118401 1.767186 0.000000 46 H 3.372923 6.437936 6.188505 4.651676 4.331314 47 H 4.720915 6.816328 6.074307 4.767053 4.906088 48 H 3.315674 5.104187 4.705610 4.427633 4.776379 46 47 48 46 H 0.000000 47 H 1.769708 0.000000 48 H 1.768841 1.767009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389502 0.0704054 0.0657410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6204467938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5805955675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000367 -0.000555 0.000671 Rot= 1.000000 0.000021 -0.000010 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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2294 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 944. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3008 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918441 A.U. after 7 cycles NFock= 7 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 0.000002846 0.000010776 0.000004416 2 9 -0.000003492 0.000013040 -0.000004133 3 9 -0.000012139 0.000001685 0.000004729 4 8 0.000006156 0.000006099 -0.000014774 5 7 -0.000006349 -0.000031959 0.000006259 6 7 0.000003934 0.000005793 -0.000004012 7 7 -0.000000871 -0.000020880 0.000007892 8 7 0.000002116 0.000004833 0.000002544 9 7 -0.000005966 -0.000009943 -0.000003197 10 6 0.000017656 0.000013866 -0.000003975 11 6 0.000005803 0.000000775 -0.000011624 12 6 0.000007725 0.000020127 0.000007156 13 6 -0.000009037 -0.000018503 0.000012944 14 6 0.000015588 0.000025934 0.000006804 15 6 -0.000020753 -0.000006478 -0.000004958 16 6 -0.000017754 -0.000010869 0.000004388 17 6 -0.000002543 -0.000009069 0.000002194 18 6 -0.000003637 0.000011838 0.000000164 19 6 -0.000002242 0.000002047 -0.000006561 20 6 -0.000004031 0.000001718 -0.000002296 21 6 -0.000000112 -0.000001933 0.000012026 22 6 -0.000015280 0.000005368 -0.000001867 23 6 0.000004024 -0.000010809 0.000001022 24 6 -0.000007904 -0.000000959 -0.000010489 25 6 0.000009452 -0.000007422 -0.000005673 26 6 0.000009849 -0.000000058 -0.000002178 27 6 -0.000003153 -0.000005445 0.000010819 28 6 0.000009558 -0.000001243 -0.000023009 29 6 0.000002968 -0.000001387 0.000004614 30 6 -0.000004220 0.000004566 0.000011064 31 6 0.000002271 0.000004623 -0.000016590 32 1 0.000007880 -0.000008500 -0.000000745 33 1 0.000009705 0.000009341 0.000005467 34 1 -0.000006050 0.000001159 -0.000000080 35 1 0.000002771 0.000000511 0.000003540 36 1 -0.000000465 0.000005045 0.000003364 37 1 0.000000474 -0.000000060 0.000000825 38 1 -0.000002350 -0.000001648 0.000001426 39 1 -0.000001287 -0.000006510 -0.000005124 40 1 -0.000000719 -0.000004775 0.000000646 41 1 -0.000003455 -0.000000903 0.000003861 42 1 0.000001260 0.000000803 -0.000000126 43 1 0.000002215 0.000004136 0.000001487 44 1 0.000008088 -0.000003999 0.000002441 45 1 0.000002889 -0.000001108 -0.000000760 46 1 0.000001129 0.000003740 0.000001659 47 1 0.000001490 0.000006197 0.000001379 48 1 -0.000004037 0.000000440 -0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031959 RMS 0.000008226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035083 RMS 0.000005455 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= -5.83D-08 DEPred=-6.02D-08 R= 9.69D-01 Trust test= 9.69D-01 RLast= 4.60D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00311 0.00387 0.00488 0.00787 Eigenvalues --- 0.01080 0.01217 0.01355 0.01677 0.01759 Eigenvalues --- 0.01842 0.01884 0.01936 0.02119 0.02122 Eigenvalues --- 0.02183 0.02192 0.02223 0.02227 0.02235 Eigenvalues --- 0.02246 0.02256 0.02261 0.02269 0.02281 Eigenvalues --- 0.02298 0.02302 0.02317 0.02318 0.02335 Eigenvalues --- 0.02395 0.02506 0.02561 0.02699 0.03651 Eigenvalues --- 0.03779 0.04570 0.04967 0.05247 0.05475 Eigenvalues --- 0.05638 0.05697 0.05895 0.05966 0.06924 Eigenvalues --- 0.07341 0.07917 0.08189 0.09650 0.12736 Eigenvalues --- 0.15635 0.15840 0.15930 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16025 0.16084 0.16180 0.16252 0.16844 Eigenvalues --- 0.18985 0.19629 0.21183 0.22019 0.22376 Eigenvalues --- 0.22520 0.22961 0.23467 0.23575 0.23861 Eigenvalues --- 0.24072 0.24366 0.24603 0.24990 0.25019 Eigenvalues --- 0.25065 0.25259 0.25669 0.25869 0.26424 Eigenvalues --- 0.29679 0.29727 0.30290 0.30971 0.31228 Eigenvalues --- 0.33476 0.34065 0.34666 0.34980 0.35032 Eigenvalues --- 0.35106 0.35214 0.35295 0.35831 0.35950 Eigenvalues --- 0.35969 0.35994 0.36019 0.36036 0.36113 Eigenvalues --- 0.36298 0.36412 0.36487 0.36723 0.37195 Eigenvalues --- 0.38945 0.40659 0.41332 0.42161 0.42921 Eigenvalues --- 0.43508 0.44011 0.45821 0.46102 0.46695 Eigenvalues --- 0.47281 0.47515 0.47739 0.47879 0.48403 Eigenvalues --- 0.48827 0.49753 0.50163 0.50756 0.53128 Eigenvalues --- 0.53360 0.53742 0.54573 0.56815 0.60288 Eigenvalues --- 0.64322 0.66790 1.28545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.28546207D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07598 0.25896 -0.44992 0.16374 -0.04875 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052478 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00001 0.00000 0.00001 3.27164 R2 3.23509 0.00000 -0.00001 0.00001 -0.00000 3.23509 R3 2.56223 0.00000 -0.00000 0.00001 0.00000 2.56223 R4 2.53970 -0.00001 0.00002 -0.00002 -0.00000 2.53970 R5 2.65489 -0.00001 0.00003 -0.00002 0.00002 2.65491 R6 1.83774 0.00000 -0.00000 -0.00000 -0.00000 1.83773 R7 2.54858 0.00001 0.00001 0.00001 0.00002 2.54860 R8 2.53724 0.00001 -0.00001 0.00002 0.00000 2.53725 R9 2.72563 -0.00001 0.00001 -0.00002 -0.00001 2.72563 R10 2.49237 0.00001 -0.00000 0.00001 0.00001 2.49238 R11 2.56241 -0.00001 -0.00000 -0.00002 -0.00002 2.56239 R12 2.49168 -0.00001 0.00001 -0.00001 -0.00000 2.49168 R13 2.45944 -0.00000 -0.00002 0.00000 -0.00001 2.45943 R14 2.60091 -0.00000 0.00001 -0.00001 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 -0.00000 0.00000 0.00000 2.03603 R17 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92496 0.00000 -0.00003 0.00004 0.00001 2.92497 R19 2.05286 -0.00001 0.00001 -0.00002 -0.00001 2.05285 R20 2.05482 -0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94854 -0.00000 -0.00003 -0.00001 -0.00004 2.94850 R22 2.86638 0.00002 -0.00002 0.00005 0.00003 2.86641 R23 2.88942 0.00001 -0.00001 0.00004 0.00003 2.88945 R24 2.83384 0.00001 0.00000 0.00002 0.00003 2.83387 R25 2.05911 -0.00001 0.00001 -0.00001 -0.00000 2.05911 R26 2.05666 0.00000 -0.00000 0.00001 0.00001 2.05667 R27 2.05673 -0.00001 0.00001 -0.00002 -0.00001 2.05672 R28 2.05699 0.00000 -0.00000 0.00001 0.00001 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 0.00001 0.00000 2.77043 R32 2.69677 -0.00001 0.00001 -0.00002 -0.00001 2.69676 R33 2.64345 0.00001 -0.00000 0.00002 0.00001 2.64346 R34 2.64228 0.00001 -0.00001 0.00003 0.00002 2.64230 R35 2.60990 -0.00001 0.00000 -0.00002 -0.00002 2.60989 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64314 0.00001 -0.00001 0.00002 0.00001 2.64315 R38 2.04119 0.00000 -0.00000 0.00001 0.00001 2.04119 R39 2.64081 0.00001 -0.00001 0.00001 0.00001 2.64082 R40 2.61224 -0.00001 0.00000 -0.00002 -0.00001 2.61223 R41 2.04142 0.00000 -0.00000 0.00001 0.00001 2.04143 R42 2.04026 -0.00000 0.00000 -0.00001 -0.00001 2.04025 R43 2.62874 -0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62667 0.00002 -0.00001 0.00003 0.00002 2.62669 R45 2.61240 0.00001 -0.00001 0.00002 0.00001 2.61242 R46 2.03736 0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61189 -0.00000 -0.00000 -0.00001 -0.00001 2.61188 R48 2.62289 0.00000 0.00000 0.00000 0.00001 2.62290 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60858 -0.00001 0.00000 -0.00001 -0.00001 2.60857 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56204 0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.85472 -0.00001 -0.00000 -0.00006 -0.00006 1.85465 A3 1.91578 -0.00001 0.00001 -0.00002 -0.00002 1.91577 A4 2.12716 0.00001 -0.00003 0.00005 0.00002 2.12718 A5 2.23760 -0.00000 0.00001 -0.00001 -0.00000 2.23760 A6 1.78467 0.00001 -0.00001 0.00003 0.00002 1.78469 A7 1.78524 0.00001 -0.00001 0.00003 0.00002 1.78526 A8 1.95813 0.00000 0.00001 -0.00001 0.00000 1.95813 A9 2.01166 -0.00001 0.00001 -0.00003 -0.00002 2.01164 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12121 A11 2.15029 0.00001 -0.00002 0.00003 0.00002 2.15031 A12 1.92739 -0.00000 0.00000 -0.00001 -0.00000 1.92739 A13 2.13882 0.00001 -0.00000 0.00004 0.00004 2.13886 A14 2.21690 -0.00001 -0.00000 -0.00004 -0.00004 2.21686 A15 1.97150 -0.00000 -0.00001 0.00002 0.00001 1.97151 A16 1.87820 0.00000 -0.00001 0.00003 0.00002 1.87822 A17 1.88536 0.00000 -0.00001 0.00000 -0.00001 1.88535 A18 1.93256 -0.00000 0.00002 -0.00001 0.00001 1.93257 A19 1.89600 -0.00000 0.00000 -0.00003 -0.00003 1.89598 A20 1.89853 -0.00000 0.00002 -0.00002 0.00001 1.89854 A21 1.91381 -0.00000 -0.00000 -0.00003 -0.00003 1.91377 A22 1.92778 0.00000 0.00000 -0.00001 -0.00000 1.92777 A23 1.86733 -0.00001 0.00002 -0.00010 -0.00008 1.86725 A24 1.90083 -0.00000 -0.00001 0.00003 0.00002 1.90085 A25 1.93950 0.00001 -0.00001 0.00008 0.00007 1.93957 A26 1.91467 0.00000 -0.00000 0.00003 0.00003 1.91469 A27 1.94177 -0.00000 0.00002 -0.00001 0.00000 1.94178 A28 1.91647 0.00001 0.00003 0.00005 0.00008 1.91655 A29 1.87953 0.00000 -0.00002 0.00003 0.00001 1.87954 A30 1.91622 -0.00001 -0.00002 -0.00004 -0.00006 1.91616 A31 1.91174 0.00000 0.00000 -0.00001 -0.00001 1.91173 A32 1.89726 -0.00000 -0.00002 -0.00001 -0.00002 1.89723 A33 1.91840 -0.00001 0.00000 -0.00005 -0.00004 1.91835 A34 1.92627 0.00000 -0.00000 0.00002 0.00002 1.92629 A35 1.92866 0.00001 0.00000 0.00004 0.00004 1.92870 A36 1.89863 0.00000 -0.00000 0.00000 0.00000 1.89863 A37 1.89709 -0.00000 0.00000 -0.00002 -0.00001 1.89707 A38 1.89416 -0.00000 -0.00000 0.00001 0.00000 1.89416 A39 1.98583 -0.00000 -0.00000 0.00000 -0.00000 1.98583 A40 2.15075 0.00001 -0.00005 0.00003 -0.00002 2.15072 A41 2.14658 -0.00001 0.00006 -0.00004 0.00002 2.14660 A42 1.92942 -0.00000 0.00001 -0.00001 0.00000 1.92942 A43 2.10537 0.00000 -0.00001 0.00000 -0.00000 2.10536 A44 2.24827 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 -0.00001 0.00001 -0.00000 1.98931 A46 2.08559 -0.00000 0.00001 -0.00000 0.00000 2.08560 A47 2.20826 -0.00000 0.00001 -0.00001 -0.00000 2.20825 A48 2.11567 -0.00000 0.00001 -0.00002 -0.00002 2.11565 A49 2.09195 0.00000 0.00001 0.00001 0.00002 2.09197 A50 2.07556 0.00000 -0.00001 0.00001 -0.00000 2.07556 A51 2.10835 -0.00000 0.00001 -0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00001 0.00000 0.00001 2.09865 A53 2.07612 -0.00000 -0.00001 -0.00000 -0.00001 2.07611 A54 2.09000 -0.00000 0.00001 -0.00001 -0.00000 2.09000 A55 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A56 2.09323 0.00000 -0.00001 0.00001 0.00000 2.09323 A57 2.09375 -0.00000 0.00001 -0.00001 0.00000 2.09376 A58 2.09508 -0.00000 0.00000 -0.00001 -0.00000 2.09507 A59 2.09435 0.00000 -0.00001 0.00001 0.00000 2.09435 A60 2.08984 -0.00000 0.00001 -0.00000 0.00000 2.08984 A61 2.09322 0.00000 -0.00000 0.00001 0.00001 2.09323 A62 2.10012 -0.00000 -0.00000 -0.00000 -0.00001 2.10012 A63 2.10826 -0.00000 0.00001 -0.00001 -0.00000 2.10826 A64 2.08206 0.00001 0.00000 0.00003 0.00003 2.08209 A65 2.09284 -0.00000 -0.00001 -0.00002 -0.00003 2.09281 A66 2.10364 -0.00003 0.00003 -0.00009 -0.00006 2.10359 A67 2.13467 0.00004 -0.00004 0.00011 0.00007 2.13474 A68 2.04485 -0.00001 0.00001 -0.00002 -0.00001 2.04484 A69 2.08938 0.00000 -0.00001 0.00002 0.00000 2.08939 A70 2.09041 -0.00001 0.00002 -0.00004 -0.00002 2.09040 A71 2.10339 0.00000 -0.00001 0.00002 0.00001 2.10340 A72 2.06847 0.00000 -0.00001 0.00001 0.00000 2.06847 A73 2.07456 0.00000 -0.00001 0.00001 -0.00000 2.07456 A74 2.14016 -0.00000 0.00002 -0.00002 0.00000 2.14016 A75 2.06267 0.00000 -0.00001 0.00001 -0.00000 2.06267 A76 2.09982 -0.00000 0.00001 -0.00001 -0.00000 2.09981 A77 2.12069 -0.00000 -0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12180 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08358 -0.00000 -0.00000 0.00000 -0.00000 2.08358 A81 2.07387 0.00002 -0.00002 0.00004 0.00002 2.07390 A82 2.05763 -0.00001 0.00002 -0.00004 -0.00002 2.05761 A83 2.15150 -0.00000 -0.00000 0.00000 0.00000 2.15150 A84 3.14141 -0.00000 -0.00007 -0.00005 -0.00013 3.14128 A85 3.14146 0.00001 0.00033 -0.00019 0.00013 3.14159 D1 0.00060 -0.00000 -0.00015 0.00003 -0.00012 0.00048 D2 3.13328 -0.00000 -0.00016 -0.00004 -0.00020 3.13308 D3 0.00523 0.00001 0.00015 -0.00002 0.00012 0.00536 D4 -3.12070 0.00000 0.00002 -0.00003 -0.00002 -3.12072 D5 1.24187 -0.00000 -0.00013 0.00002 -0.00011 1.24176 D6 -0.85307 0.00000 -0.00012 0.00001 -0.00011 -0.85318 D7 -2.93617 0.00000 -0.00013 0.00004 -0.00009 -2.93627 D8 0.00644 0.00000 0.00002 -0.00002 -0.00000 0.00644 D9 3.07605 0.00000 -0.00005 0.00007 0.00001 3.07606 D10 -0.00820 -0.00000 -0.00003 0.00003 0.00000 -0.00819 D11 -3.13756 0.00000 -0.00001 0.00015 0.00014 -3.13743 D12 -3.07199 -0.00000 0.00005 -0.00006 -0.00001 -3.07200 D13 0.08183 0.00000 0.00007 0.00005 0.00012 0.08195 D14 -1.34945 -0.00000 -0.00010 0.00006 -0.00004 -1.34949 D15 2.79516 0.00000 -0.00010 0.00003 -0.00007 2.79508 D16 0.74810 -0.00000 -0.00012 0.00004 -0.00008 0.74802 D17 1.70590 0.00000 -0.00019 0.00016 -0.00003 1.70588 D18 -0.43268 0.00000 -0.00019 0.00014 -0.00005 -0.43273 D19 -2.47973 -0.00000 -0.00020 0.00014 -0.00006 -2.47980 D20 -0.00285 -0.00000 -0.00000 -0.00000 -0.00000 -0.00285 D21 3.13050 0.00000 -0.00003 0.00006 0.00003 3.13053 D22 -0.00183 0.00000 -0.00002 0.00002 0.00000 -0.00182 D23 -3.13502 -0.00000 0.00001 -0.00004 -0.00003 -3.13505 D24 0.00591 -0.00000 0.00003 -0.00003 -0.00000 0.00591 D25 3.13460 -0.00001 0.00001 -0.00015 -0.00015 3.13445 D26 -0.00628 0.00000 0.00011 -0.00004 0.00008 -0.00620 D27 -3.13899 0.00000 0.00012 0.00004 0.00016 -3.13883 D28 0.01054 0.00000 0.00000 0.00002 0.00002 0.01056 D29 -3.13852 -0.00000 -0.00002 -0.00000 -0.00002 -3.13854 D30 1.24902 -0.00000 -0.00003 0.00010 0.00007 1.24910 D31 -2.92286 -0.00000 -0.00003 0.00009 0.00006 -2.92280 D32 -0.81176 0.00001 -0.00005 0.00020 0.00015 -0.81161 D33 -2.92624 -0.00000 -0.00004 0.00014 0.00011 -2.92613 D34 -0.81494 -0.00000 -0.00004 0.00014 0.00010 -0.81484 D35 1.29616 0.00001 -0.00006 0.00024 0.00018 1.29634 D36 -0.84242 -0.00000 -0.00000 0.00010 0.00010 -0.84232 D37 1.26888 -0.00000 -0.00001 0.00009 0.00009 1.26897 D38 -2.90320 0.00001 -0.00003 0.00020 0.00018 -2.90303 D39 -0.98003 0.00000 -0.00003 0.00001 -0.00001 -0.98004 D40 1.14494 0.00000 -0.00001 -0.00002 -0.00003 1.14491 D41 -3.07518 0.00000 -0.00003 0.00001 -0.00001 -3.07519 D42 -3.08275 0.00001 -0.00002 0.00003 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-0.00019 3.09679 D61 -1.09202 -0.00000 0.00007 -0.00027 -0.00020 -1.09222 D62 1.00319 0.00000 0.00007 -0.00023 -0.00016 1.00303 D63 2.29860 0.00000 0.00035 0.00021 0.00055 2.29915 D64 -0.85272 0.00001 0.00034 0.00013 0.00047 -0.85225 D65 -1.84442 0.00000 0.00038 0.00019 0.00057 -1.84385 D66 1.28745 0.00000 0.00037 0.00011 0.00048 1.28793 D67 0.24654 -0.00000 0.00036 0.00015 0.00051 0.24705 D68 -2.90477 0.00000 0.00035 0.00007 0.00042 -2.90435 D69 -0.00991 -0.00000 -0.00012 0.00001 -0.00011 -0.01002 D70 3.13977 -0.00000 -0.00010 0.00003 -0.00006 3.13971 D71 3.11439 0.00000 0.00003 0.00002 0.00005 3.11444 D72 -0.01911 0.00000 0.00005 0.00004 0.00009 -0.01902 D73 2.94915 0.00000 0.00031 -0.00002 0.00029 2.94944 D74 -0.19132 0.00000 0.00031 -0.00004 0.00027 -0.19106 D75 -0.20093 -0.00000 0.00029 -0.00005 0.00024 -0.20069 D76 2.94177 -0.00000 0.00029 -0.00006 0.00022 2.94200 D77 3.13763 0.00000 -0.00000 0.00000 0.00000 3.13763 D78 -0.01779 0.00000 0.00000 0.00002 0.00002 -0.01777 D79 -0.00507 0.00000 0.00001 0.00002 0.00002 -0.00504 D80 3.12270 0.00000 0.00001 0.00003 0.00004 3.12274 D81 -3.14035 -0.00000 0.00000 0.00000 0.00001 -3.14035 D82 -0.00565 -0.00000 0.00001 -0.00002 -0.00000 -0.00565 D83 0.00233 -0.00000 -0.00000 -0.00001 -0.00002 0.00231 D84 3.13703 -0.00000 0.00001 -0.00003 -0.00003 3.13700 D85 0.00449 -0.00000 -0.00000 -0.00001 -0.00001 0.00447 D86 3.13881 0.00000 -0.00000 0.00001 0.00000 3.13881 D87 -3.12345 -0.00000 -0.00001 -0.00003 -0.00003 -3.12348 D88 0.01087 -0.00000 -0.00001 -0.00001 -0.00002 0.01085 D89 3.13798 -0.00000 -0.00001 0.00002 0.00001 3.13799 D90 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D91 0.00363 -0.00000 -0.00001 0.00000 -0.00001 0.00362 D92 -3.13549 -0.00000 -0.00000 -0.00002 -0.00002 -3.13551 D93 -3.14067 0.00000 0.00001 -0.00002 -0.00000 -3.14068 D94 0.00344 0.00000 0.00000 -0.00001 -0.00001 0.00343 D95 -0.00155 0.00000 0.00001 -0.00000 0.00001 -0.00154 D96 -3.14062 0.00000 -0.00000 0.00001 0.00001 -3.14062 D97 0.00093 -0.00000 -0.00001 0.00001 0.00000 0.00093 D98 -3.13373 0.00000 -0.00002 0.00003 0.00001 -3.13372 D99 3.14000 0.00000 0.00001 -0.00000 0.00000 3.14000 D100 0.00534 0.00000 -0.00000 0.00001 0.00001 0.00535 D101 3.13378 -0.00000 -0.00000 -0.00002 -0.00002 3.13376 D102 -0.00935 -0.00000 -0.00000 -0.00003 -0.00003 -0.00939 D103 -0.00159 -0.00000 -0.00000 0.00001 0.00001 -0.00158 D104 3.13847 -0.00000 -0.00001 -0.00000 -0.00001 3.13846 D105 0.02871 0.00000 0.00000 0.00006 0.00006 0.02877 D106 -3.13393 -0.00000 0.00001 -0.00002 -0.00000 -3.13393 D107 -3.11923 0.00000 0.00000 0.00003 0.00003 -3.11920 D108 0.00131 -0.00000 0.00002 -0.00005 -0.00003 0.00128 D109 3.14139 0.00000 -0.00001 0.00002 0.00001 3.14140 D110 -0.00129 0.00000 -0.00001 0.00002 0.00002 -0.00127 D111 0.00134 0.00000 -0.00000 0.00003 0.00003 0.00137 D112 -3.14133 0.00000 -0.00001 0.00004 0.00003 -3.14130 D113 -3.13825 -0.00000 0.00001 -0.00002 -0.00002 -3.13827 D114 -0.00111 -0.00000 0.00001 -0.00001 -0.00001 -0.00112 D115 0.00442 -0.00000 0.00001 -0.00003 -0.00002 0.00440 D116 3.14156 -0.00000 0.00001 -0.00002 -0.00001 3.14155 D117 -0.00458 -0.00000 0.00000 -0.00000 0.00000 -0.00458 D118 3.13409 0.00000 -0.00000 0.00000 0.00000 3.13410 D119 3.14152 -0.00000 0.00000 -0.00001 -0.00001 3.14151 D120 -0.00299 0.00000 -0.00000 -0.00000 -0.00001 -0.00300 D121 3.12255 -0.00000 -0.00000 -0.00003 -0.00003 3.12252 D122 0.00183 0.00000 -0.00001 0.00004 0.00003 0.00185 D123 -0.01619 -0.00000 0.00000 -0.00004 -0.00004 -0.01622 D124 -3.13691 0.00000 -0.00001 0.00003 0.00002 -3.13689 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003014 0.000006 NO RMS Displacement 0.000525 0.000004 NO Predicted change in Energy=-2.036323D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902106 8.103658 6.706659 2 9 0 -1.699446 11.030027 3.033112 3 9 0 2.320612 9.171686 -0.074910 4 8 0 1.177625 8.315785 4.491174 5 7 0 1.079613 11.286460 4.981212 6 7 0 2.364722 11.070610 5.328759 7 7 0 2.159804 13.024090 4.212389 8 7 0 -0.480195 7.326114 6.511705 9 7 0 3.576080 4.013853 12.029022 10 6 0 2.968336 12.139880 4.847270 11 6 0 0.978446 12.447432 4.314410 12 6 0 0.046710 10.313716 5.240486 13 6 0 0.063520 9.133688 4.238975 14 6 0 -1.257764 8.318719 4.395518 15 6 0 -1.261430 7.088884 3.486983 16 6 0 -1.427387 7.895112 5.824027 17 6 0 -2.170142 7.375590 8.072260 18 6 0 -0.876920 7.028172 7.795511 19 6 0 2.820235 4.524397 11.313339 20 6 0 0.069271 6.385588 8.712631 21 6 0 -0.208641 6.272245 10.078913 22 6 0 0.686900 5.661048 10.934401 23 6 0 1.889599 5.152894 10.432758 24 6 0 2.180616 5.263443 9.070414 25 6 0 1.275178 5.874384 8.223197 26 6 0 0.192216 9.629938 2.811397 27 6 0 1.221096 9.172699 1.994452 28 6 0 1.317043 9.629127 0.693074 29 6 0 0.422647 10.533927 0.152955 30 6 0 -0.605965 11.000152 0.959845 31 6 0 -0.699157 10.542092 2.258687 32 1 0 4.028771 12.289500 4.965301 33 1 0 0.039354 12.822675 3.943246 34 1 0 0.993780 7.855534 5.327895 35 1 0 -2.085086 8.974133 4.124829 36 1 0 -2.726926 7.233154 8.982041 37 1 0 -1.126240 6.675330 10.482962 38 1 0 0.465525 5.580062 11.988520 39 1 0 3.109421 4.869803 8.683937 40 1 0 1.493942 5.954784 7.168999 41 1 0 1.938117 8.466535 2.381190 42 1 0 0.532929 10.865477 -0.868562 43 1 0 -1.331019 11.712942 0.596162 44 1 0 -0.907810 10.831386 5.208742 45 1 0 0.198626 9.920765 6.242915 46 1 0 -0.410796 6.451920 3.721913 47 1 0 -2.176771 6.517020 3.627250 48 1 0 -1.196290 7.386583 2.441994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848193 0.000000 3 F 8.625958 5.410554 0.000000 4 O 4.647319 4.215519 4.784152 0.000000 5 N 5.381587 3.403531 5.619316 3.012417 0.000000 6 N 6.200072 4.667880 5.727782 3.114452 1.348660 7 N 7.486987 4.501199 5.766091 4.817731 2.185694 8 N 2.551124 5.225530 7.391492 2.794703 4.523246 9 N 9.328503 12.569180 13.216831 9.004352 10.430474 10 C 7.362779 5.129438 5.784252 4.237589 2.076907 11 C 6.296818 3.289661 5.638976 4.140221 1.342653 12 C 3.966048 2.904250 5.893071 2.414987 1.442339 13 C 3.993165 2.856267 4.868830 1.404920 2.493550 14 C 2.844554 3.066337 5.789391 2.437269 3.822807 15 C 3.753385 3.991299 5.464080 2.909068 5.033175 16 C 1.731280 4.206057 7.104547 2.956272 4.300770 17 C 1.711935 6.242554 9.474661 4.991561 5.950663 18 C 2.538435 6.274699 8.761415 4.098505 5.466381 19 C 8.171769 11.459184 12.310123 7.975883 9.426086 20 C 3.975521 7.546927 9.489560 4.772296 6.242021 21 C 4.688382 8.631472 10.858361 6.109060 7.265570 22 C 6.059795 9.846368 11.670412 6.985958 8.199996 23 C 6.749168 10.108250 11.258222 6.768546 8.245973 24 C 6.283966 9.206378 9.946402 5.593945 7.362779 25 C 4.971846 7.897217 8.990201 4.460711 6.311836 26 C 5.203597 2.363852 3.615361 2.349400 2.870476 27 C 6.352050 3.613593 2.343330 2.640040 3.661794 28 C 7.502764 4.066633 1.343951 4.021177 4.603395 29 C 7.740234 3.611744 2.347316 4.930547 4.930514 30 C 6.832848 2.344148 3.602618 4.780932 4.369730 31 C 5.530226 1.355874 4.054958 3.669163 3.336203 32 H 8.281947 6.175119 6.167843 4.913679 3.115104 33 H 6.209489 2.658073 5.888925 4.680592 2.125904 34 H 4.140107 4.753620 5.716908 0.972487 3.449465 35 H 2.844484 2.359506 6.089911 3.348569 4.011928 36 H 2.442505 7.131741 10.548171 6.048595 6.850232 37 H 4.410702 8.648250 11.383376 6.625739 7.509831 38 H 6.753335 10.704604 12.722714 8.012581 9.057729 39 H 7.106752 9.643931 9.790088 5.760720 7.681392 40 H 4.914943 7.284325 7.969068 3.584009 5.777962 41 H 6.501471 4.497595 2.583789 2.247912 3.930537 42 H 8.764193 4.498181 2.587397 5.970204 5.890326 43 H 7.268659 2.557505 4.499192 5.745006 5.022120 44 H 3.696142 2.323686 6.410483 3.345473 2.051515 45 H 3.623738 3.890498 6.706628 2.569630 2.057464 46 H 4.224165 4.805636 5.410507 2.566872 5.213437 47 H 3.539250 4.576907 6.401539 3.903062 5.931678 48 H 4.648803 3.725221 4.678675 3.270784 5.180386 6 7 8 9 10 6 N 0.000000 7 N 2.259282 0.000000 8 N 4.849141 6.687554 0.000000 9 N 9.806056 12.012076 7.606920 0.000000 10 C 1.318908 1.355959 6.151021 10.861825 0.000000 11 C 2.201432 1.318541 5.760525 11.721272 2.082832 12 C 2.440053 3.587238 3.289285 9.911052 3.467765 13 C 3.199192 4.419315 2.954362 9.961708 4.224355 14 C 4.643948 5.818404 2.463357 10.008412 5.715354 15 C 5.691684 6.888957 3.132978 10.287068 6.727100 16 C 4.970832 6.463105 1.301473 8.865710 6.188254 17 C 6.461035 8.096455 2.300804 7.744438 7.713818 18 C 5.738852 7.616528 1.376342 6.843826 7.043273 19 C 8.881194 11.095244 6.465148 1.159379 9.991375 20 C 6.218450 8.288077 2.455723 5.377852 7.513819 21 C 7.225682 9.252732 3.729525 4.819479 8.478940 22 C 7.968794 10.078158 4.867730 3.501259 9.177874 23 C 7.829171 10.036022 5.070845 2.586444 9.009957 24 C 6.910649 9.155789 4.228654 3.501737 8.108072 25 C 6.046953 8.245449 2.849221 4.820792 7.315744 26 C 3.623869 4.165867 4.410445 11.311744 4.260449 27 C 4.003442 4.542425 5.168157 11.526155 4.471642 28 C 4.966395 4.962015 6.510791 12.850613 5.127182 29 C 5.554154 5.069282 7.179059 13.910301 5.576397 30 C 5.283688 4.724918 6.658644 13.741345 5.402470 31 C 4.369443 4.260390 5.336537 12.504200 4.764892 32 H 2.094481 2.144652 6.881667 10.889785 1.077422 33 H 3.224393 2.146932 6.089261 12.469304 3.140447 34 H 3.495168 5.414604 1.963237 8.144440 4.741887 35 H 5.064134 5.867615 3.314939 10.914644 6.006742 36 H 7.348295 8.953472 3.340509 7.705575 8.579529 37 H 7.620441 9.509202 4.075755 5.620105 8.853694 38 H 8.837731 10.897355 5.825683 3.482845 10.014626 39 H 7.089557 9.348204 4.861831 3.484252 8.221554 40 H 5.506035 7.691554 2.491947 5.632259 6.769023 41 H 3.956181 4.916680 4.920361 10.751278 4.542727 42 H 6.465627 5.755206 8.247536 14.918217 6.342401 43 H 6.038920 5.194425 7.413623 14.630990 6.061242 44 H 3.283458 3.900119 3.763974 10.634860 4.106985 45 H 2.617212 4.195221 2.695415 8.931844 3.813607 46 H 5.622966 7.074035 2.924375 9.531391 6.711025 47 H 6.652479 7.841571 3.442830 10.485748 7.718623 48 H 5.881010 6.795524 4.132675 11.227731 6.761901 11 12 13 14 15 11 C 0.000000 12 C 2.505693 0.000000 13 C 3.438558 1.547828 0.000000 14 C 4.696114 2.528959 1.560279 0.000000 15 C 5.866492 3.896863 2.549943 1.529034 0.000000 16 C 5.365687 2.891907 2.503850 1.499618 2.477765 17 C 7.053980 4.643917 4.772235 3.903890 4.683239 18 C 6.702898 4.263338 4.238700 3.656571 4.326078 19 C 10.730875 8.836752 8.882098 8.881622 9.191759 20 C 7.544329 5.242756 5.250303 4.912788 5.438087 21 C 8.530628 6.309443 6.508979 6.131044 6.725237 22 C 9.484951 7.380910 7.568128 7.321334 7.829351 23 C 9.564240 7.549173 7.585792 7.508437 7.868980 24 C 8.699109 6.687836 6.542453 6.558340 6.808423 25 C 7.653210 5.487564 5.288213 5.200163 5.508277 26 C 3.288689 2.527686 1.516840 2.516183 3.004407 27 C 4.020567 3.635634 2.525745 3.555158 3.568315 28 C 4.601257 4.770886 3.793440 4.696263 4.572448 29 C 4.613905 5.106152 4.334189 5.072501 5.081356 30 C 3.982221 4.384184 3.832048 4.406674 4.702562 31 C 3.266599 3.082142 2.546924 3.133923 3.708033 32 H 3.122992 4.453791 5.119562 6.636204 7.564262 33 H 1.077248 2.824493 3.700901 4.708787 5.897166 34 H 4.702437 2.635761 1.919585 2.480588 3.010429 35 H 4.635189 2.753857 2.157544 1.089634 2.153932 36 H 7.918666 5.584099 5.821967 4.936911 5.688951 37 H 8.706199 6.488237 6.815162 6.306743 7.009496 38 H 10.310957 8.253414 8.534946 8.253705 8.805399 39 H 9.003016 7.132583 6.871384 7.025516 7.144018 40 H 7.111181 4.981358 4.553743 4.566429 4.736613 41 H 4.528339 3.894235 2.722236 3.780611 3.654833 42 H 5.437303 6.153154 5.413536 6.115806 6.037644 43 H 4.438296 5.042391 4.676256 5.095215 5.453769 44 H 2.639962 1.086323 2.183142 2.664075 4.134709 45 H 3.272812 1.087361 2.157202 2.846138 4.212657 46 H 6.182816 4.174786 2.772040 2.157785 1.088345 47 H 6.752583 4.686288 3.498580 2.163545 1.088371 48 H 5.817870 4.236120 2.805109 2.165390 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424075 0.000000 18 C 2.222914 1.367374 0.000000 19 C 7.715993 6.598314 5.684449 0.000000 20 C 3.586457 2.530839 1.466049 4.218473 0.000000 21 C 4.714138 3.015213 2.496387 3.708486 1.398860 22 C 5.964660 4.392516 3.763933 2.446771 2.417165 23 C 6.305756 5.195559 4.257390 1.427064 2.791410 24 C 5.521086 4.938276 3.753421 2.446633 2.417643 25 C 4.140436 3.761201 2.479046 3.709264 1.398245 26 C 3.835189 6.191890 5.723079 10.259437 6.735390 27 C 4.828285 7.188174 6.530923 10.535920 7.364008 28 C 6.071686 8.467070 7.875471 11.878883 8.740181 29 C 6.522808 8.911399 8.508105 12.900273 9.518489 30 C 5.828918 8.134529 7.910524 12.683418 9.047422 31 C 4.499830 6.781458 6.560157 11.427401 7.714947 32 H 7.058166 8.498601 7.730295 10.102226 8.035938 33 H 5.474444 7.183408 7.018245 11.441721 8.011492 34 H 2.471793 4.215720 3.205180 7.089284 3.804195 35 H 2.117576 4.259670 4.326700 9.774303 5.691199 36 H 3.478512 1.076104 2.207350 6.598735 2.934223 37 H 4.825374 2.718746 2.721958 4.570635 2.155753 38 H 6.851536 5.050520 4.634706 2.667388 3.396666 39 H 6.157451 5.875960 4.619391 2.667712 3.397197 40 H 3.756059 4.032379 2.676876 4.580460 2.144314 41 H 4.848326 7.103255 6.269625 9.803156 6.921710 42 H 7.580016 9.971168 9.580122 13.922635 10.586956 43 H 6.474232 8.683823 8.601389 13.556030 9.809106 44 H 3.044706 4.662161 4.599648 9.536379 5.744305 45 H 2.631094 3.928801 3.454627 7.855114 4.314360 46 H 2.745021 4.782675 4.140475 8.472582 5.014193 47 H 2.699360 4.527173 4.396053 9.381714 5.560852 48 H 3.427850 5.713878 5.374998 10.150140 6.474915 21 22 23 24 25 21 C 0.000000 22 C 1.381092 0.000000 23 C 2.404323 1.398696 0.000000 24 C 2.782679 2.421513 1.397460 0.000000 25 C 2.409086 2.782483 2.404210 1.382333 0.000000 26 C 8.015708 9.054280 9.000566 7.886400 6.675670 27 C 8.707198 9.619758 9.370739 8.140774 7.048338 28 C 10.084163 11.001250 10.734334 9.486030 8.414427 29 C 10.820587 11.834456 11.695376 10.506642 9.357721 30 C 10.279513 11.387243 11.408522 10.317761 9.086720 31 C 8.923460 10.050560 10.127219 9.086080 7.826933 32 H 8.961699 9.525472 9.241228 8.344645 7.703886 33 H 8.978643 10.029180 10.215807 9.381622 8.253725 34 H 5.150223 6.028504 5.845202 4.704675 3.519505 35 H 6.802379 8.064162 8.377945 7.511607 6.139742 36 H 2.910023 4.235261 5.267292 5.288813 4.294059 37 H 1.080611 2.126039 3.378701 3.863161 3.393356 38 H 2.140143 1.080154 2.151942 3.399577 3.862618 39 H 3.862945 3.399892 2.150926 1.080276 2.141475 40 H 3.386322 3.862105 3.384036 2.136552 1.079655 41 H 8.287245 9.088109 8.706913 7.420534 6.425557 42 H 11.895163 12.900377 12.735541 11.527398 10.398174 43 H 10.990154 12.148111 12.254192 11.213410 9.952521 44 H 6.707694 7.877732 8.207381 7.446668 6.198729 45 H 5.309656 6.355599 6.568620 5.797731 4.631812 46 H 6.362751 7.338283 7.212124 6.060887 4.841241 47 H 6.749622 7.894793 8.044324 7.084229 5.783741 48 H 7.780729 8.868194 8.852367 7.736095 6.466623 26 27 28 29 30 26 C 0.000000 27 C 1.391065 0.000000 28 C 2.398443 1.382431 0.000000 29 C 2.817376 2.425195 1.382149 0.000000 30 C 2.437792 2.783550 2.376728 1.387977 0.000000 31 C 1.389986 2.373274 2.711034 2.385920 1.380397 32 H 5.141178 5.140372 5.716902 6.264569 6.259941 33 H 3.390872 4.303096 4.732320 4.444275 3.555096 34 H 3.181788 3.591439 4.973096 5.854910 5.614950 35 H 2.709482 3.938118 4.876519 4.949492 4.038525 36 H 7.234834 8.256823 9.528974 9.938193 9.112870 37 H 8.325920 9.154324 10.513632 11.135388 10.472084 38 H 10.034728 10.647033 12.029426 12.830557 12.335199 39 H 8.102820 8.174956 9.471941 10.586723 10.537879 40 H 5.847216 6.099619 7.447797 8.446365 8.271574 41 H 2.141671 1.078125 2.141748 3.396437 3.861579 42 H 3.896760 3.396457 2.140585 1.079622 2.158306 43 H 3.400944 3.862815 3.371040 2.159133 1.079832 44 H 2.898413 4.197040 5.175582 5.236371 4.262948 45 H 3.443826 4.433338 5.668919 6.124848 5.451906 46 H 3.360426 3.612455 4.717407 5.485879 5.324803 47 H 3.995995 4.611308 5.522801 5.912973 5.448024 48 H 2.664029 3.038793 3.795335 4.215024 3.950080 31 32 33 34 35 31 C 0.000000 32 H 5.721232 0.000000 33 H 2.929880 4.152628 0.000000 34 H 4.416295 5.385415 5.244108 0.000000 35 H 2.803887 7.005519 4.399715 3.489706 0.000000 36 H 7.763016 9.345602 8.017762 5.252029 5.199565 37 H 9.097965 9.409443 9.050765 5.697551 6.828597 38 H 10.983983 10.345960 10.833443 7.058382 8.936608 39 H 9.378911 8.350171 9.754365 4.965234 8.038277 40 H 7.068539 7.170095 7.725880 2.693080 5.585058 41 H 3.358297 5.065918 5.002127 3.154071 4.414079 42 H 3.376729 6.948576 5.218020 6.904217 5.946859 43 H 2.129349 6.938958 3.783173 6.532501 4.530031 44 H 2.971541 5.153172 2.542406 3.533544 2.451578 45 H 4.131118 4.681155 3.706066 2.394726 3.255417 46 H 4.353583 7.438622 6.390472 2.553849 3.054038 47 H 4.500835 8.580247 6.691214 3.838777 2.508664 48 H 3.199684 7.596508 5.773358 3.653046 2.478348 36 37 38 39 40 36 H 0.000000 37 H 2.264095 0.000000 38 H 4.686509 2.449496 0.000000 39 H 6.303749 4.943404 4.291261 0.000000 40 H 4.768342 4.285662 4.942251 2.466170 0.000000 41 H 8.176497 8.845192 10.139085 7.350719 5.424878 42 H 10.993399 12.213405 13.901248 11.568779 9.467884 43 H 9.609372 11.098120 13.062373 11.487305 9.183625 44 H 5.522159 6.718475 8.684920 7.984710 5.778604 45 H 4.825445 5.501465 7.205894 6.320090 4.273696 46 H 5.800322 6.802467 8.358520 6.286232 3.969581 47 H 5.430406 6.937540 8.818755 7.498482 5.131688 48 H 6.718527 8.072668 9.857043 7.989693 5.624231 41 42 43 44 45 41 H 0.000000 42 H 4.276723 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656916 6.245840 4.715097 0.000000 45 H 4.478118 7.181737 6.118621 1.767185 0.000000 46 H 3.372477 6.437590 6.188334 4.651602 4.331251 47 H 4.720760 6.816442 6.074570 4.767088 4.906087 48 H 3.315796 5.104182 4.705595 4.427729 4.776492 46 47 48 46 H 0.000000 47 H 1.769708 0.000000 48 H 1.768838 1.767008 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389376 0.0704070 0.0657394 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6001480985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5602973620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000018 -0.000226 0.000256 Rot= 1.000000 0.000008 -0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3554 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2468 519. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918443 A.U. after 6 cycles NFock= 6 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 0.000001902 0.000001699 -0.000000060 2 9 0.000000210 0.000002302 0.000006021 3 9 -0.000010406 0.000001045 0.000004814 4 8 0.000001227 0.000003558 -0.000003868 5 7 0.000001956 -0.000022399 0.000002994 6 7 0.000001411 -0.000000971 -0.000003409 7 7 -0.000000641 -0.000010745 0.000004130 8 7 0.000002247 -0.000001679 0.000002725 9 7 0.000001779 -0.000007963 -0.000004103 10 6 0.000009600 0.000003292 -0.000004229 11 6 0.000008048 0.000005092 -0.000006275 12 6 0.000008800 0.000015081 0.000001717 13 6 0.000003365 -0.000016353 0.000007388 14 6 0.000006619 0.000017543 0.000004125 15 6 -0.000012243 -0.000003488 -0.000004189 16 6 -0.000014551 0.000004907 0.000001426 17 6 0.000001715 0.000001184 0.000004963 18 6 -0.000003598 0.000004149 -0.000000675 19 6 -0.000014744 -0.000003386 -0.000000440 20 6 -0.000002530 -0.000001110 -0.000001287 21 6 -0.000000139 -0.000000092 0.000004850 22 6 -0.000007121 0.000000355 0.000001370 23 6 0.000006526 -0.000006669 -0.000003933 24 6 -0.000005462 -0.000002362 -0.000004977 25 6 0.000000597 -0.000004008 -0.000003891 26 6 -0.000000690 0.000006502 -0.000001509 27 6 -0.000002857 -0.000001991 0.000002160 28 6 0.000010344 -0.000003636 -0.000016252 29 6 -0.000001388 -0.000000217 0.000004375 30 6 -0.000001133 0.000003723 0.000005183 31 6 0.000006039 0.000004532 -0.000005078 32 1 0.000006460 -0.000008026 -0.000000076 33 1 0.000009061 0.000004796 0.000002176 34 1 -0.000001878 -0.000000791 0.000002033 35 1 0.000001292 0.000005008 -0.000000065 36 1 -0.000000001 0.000005536 0.000002147 37 1 0.000000680 0.000000964 -0.000000160 38 1 -0.000000768 -0.000001745 -0.000000321 39 1 -0.000003421 -0.000005753 -0.000003195 40 1 -0.000002805 -0.000003116 -0.000000814 41 1 -0.000003124 -0.000001268 0.000001012 42 1 0.000000989 0.000001094 -0.000000467 43 1 0.000002686 0.000003890 0.000001851 44 1 0.000003837 0.000000414 -0.000001160 45 1 0.000000216 -0.000000846 0.000000087 46 1 -0.000001834 0.000003154 0.000000789 47 1 -0.000001801 0.000005797 0.000001896 48 1 -0.000004471 0.000002999 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022399 RMS 0.000005474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010405 RMS 0.000002437 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= -1.88D-08 DEPred=-2.04D-08 R= 9.23D-01 Trust test= 9.23D-01 RLast= 1.66D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00262 0.00369 0.00509 0.00801 Eigenvalues --- 0.01071 0.01225 0.01370 0.01676 0.01751 Eigenvalues --- 0.01845 0.01894 0.01937 0.02117 0.02122 Eigenvalues --- 0.02183 0.02192 0.02219 0.02227 0.02236 Eigenvalues --- 0.02243 0.02256 0.02261 0.02268 0.02281 Eigenvalues --- 0.02297 0.02301 0.02315 0.02317 0.02340 Eigenvalues --- 0.02413 0.02504 0.02575 0.02661 0.03772 Eigenvalues --- 0.04283 0.04561 0.05003 0.05288 0.05481 Eigenvalues --- 0.05606 0.05698 0.05944 0.06240 0.07004 Eigenvalues --- 0.07433 0.08106 0.08704 0.09613 0.12741 Eigenvalues --- 0.15464 0.15710 0.15872 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16013 Eigenvalues --- 0.16021 0.16055 0.16121 0.16197 0.16855 Eigenvalues --- 0.19046 0.19496 0.21089 0.22024 0.22367 Eigenvalues --- 0.22593 0.22960 0.23453 0.23571 0.23868 Eigenvalues --- 0.23993 0.24538 0.24613 0.24989 0.25017 Eigenvalues --- 0.25030 0.25266 0.25744 0.25946 0.26543 Eigenvalues --- 0.29556 0.29760 0.30412 0.30983 0.31254 Eigenvalues --- 0.33344 0.34227 0.34785 0.34981 0.35015 Eigenvalues --- 0.35076 0.35116 0.35363 0.35832 0.35949 Eigenvalues --- 0.35961 0.35995 0.36023 0.36038 0.36163 Eigenvalues --- 0.36320 0.36439 0.36496 0.36819 0.38092 Eigenvalues --- 0.39491 0.40176 0.41317 0.42172 0.42922 Eigenvalues --- 0.43483 0.44290 0.46059 0.46112 0.46815 Eigenvalues --- 0.47174 0.47342 0.47608 0.47843 0.48273 Eigenvalues --- 0.48836 0.49278 0.50101 0.52088 0.52762 Eigenvalues --- 0.53435 0.53749 0.54617 0.56816 0.60301 Eigenvalues --- 0.64431 0.67343 1.28687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.19173288D-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: 1.61246 -0.55220 -0.20189 0.14163 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029614 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 3.27164 -0.00000 0.00000 -0.00001 -0.00000 3.27164 R2 3.23509 0.00000 0.00000 0.00001 0.00001 3.23510 R3 2.56223 0.00000 0.00000 0.00000 0.00001 2.56224 R4 2.53970 -0.00001 -0.00001 -0.00001 -0.00002 2.53968 R5 2.65491 -0.00000 0.00001 -0.00000 0.00000 2.65492 R6 1.83773 0.00000 -0.00000 0.00001 0.00000 1.83774 R7 2.54860 -0.00000 0.00001 -0.00001 0.00000 2.54860 R8 2.53725 0.00001 0.00001 0.00001 0.00001 2.53726 R9 2.72563 -0.00001 -0.00001 -0.00002 -0.00003 2.72560 R10 2.49238 0.00000 0.00001 -0.00000 0.00001 2.49238 R11 2.56239 -0.00000 -0.00001 0.00000 -0.00001 2.56238 R12 2.49168 -0.00001 -0.00001 -0.00000 -0.00001 2.49167 R13 2.45943 0.00000 -0.00000 0.00001 0.00000 2.45943 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 0.00000 -0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92497 -0.00000 0.00001 -0.00002 -0.00001 2.92496 R19 2.05285 -0.00000 -0.00001 0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94850 -0.00000 -0.00003 0.00000 -0.00003 2.94848 R22 2.86641 0.00000 0.00003 -0.00001 0.00001 2.86643 R23 2.88945 0.00001 0.00003 0.00000 0.00003 2.88948 R24 2.83387 0.00001 0.00002 -0.00000 0.00002 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05667 0.00000 0.00001 -0.00000 0.00001 2.05668 R27 2.05672 -0.00000 -0.00001 0.00000 -0.00001 2.05672 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69676 -0.00000 -0.00001 -0.00000 -0.00001 2.69675 R33 2.64346 0.00000 0.00001 -0.00000 0.00001 2.64347 R34 2.64230 0.00000 0.00002 -0.00001 0.00001 2.64230 R35 2.60989 -0.00000 -0.00001 0.00001 -0.00001 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64315 0.00000 0.00001 -0.00001 0.00001 2.64316 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00001 -0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00001 0.00001 -0.00000 2.61223 R41 2.04143 0.00000 0.00001 -0.00000 0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00002 -0.00001 0.00000 2.62669 R45 2.61242 0.00001 0.00001 -0.00000 0.00001 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61188 0.00000 -0.00001 0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00001 0.00000 0.00001 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60857 -0.00000 -0.00001 -0.00000 -0.00001 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56204 0.00000 -0.00000 0.00001 0.00001 1.56204 A2 1.85465 -0.00000 -0.00004 0.00002 -0.00002 1.85463 A3 1.91577 -0.00000 -0.00001 -0.00000 -0.00001 1.91576 A4 2.12718 0.00000 0.00002 -0.00001 0.00002 2.12720 A5 2.23760 -0.00000 -0.00001 0.00000 -0.00000 2.23760 A6 1.78469 0.00000 0.00001 0.00000 0.00001 1.78470 A7 1.78526 0.00000 0.00002 -0.00000 0.00002 1.78528 A8 1.95813 0.00000 -0.00000 0.00001 0.00001 1.95814 A9 2.01164 -0.00000 -0.00001 0.00000 -0.00001 2.01162 A10 2.12121 -0.00000 -0.00000 -0.00001 -0.00001 2.12120 A11 2.15031 0.00000 0.00002 0.00001 0.00002 2.15033 A12 1.92739 -0.00000 -0.00000 -0.00000 -0.00000 1.92739 A13 2.13886 0.00000 0.00003 0.00001 0.00004 2.13889 A14 2.21686 -0.00000 -0.00003 -0.00001 -0.00004 2.21683 A15 1.97151 -0.00001 0.00001 -0.00004 -0.00003 1.97148 A16 1.87822 0.00000 0.00001 0.00001 0.00002 1.87824 A17 1.88535 0.00000 0.00000 0.00002 0.00003 1.88538 A18 1.93257 -0.00000 -0.00000 -0.00001 -0.00001 1.93256 A19 1.89598 0.00000 -0.00002 0.00001 -0.00001 1.89597 A20 1.89854 -0.00000 0.00000 0.00001 0.00001 1.89855 A21 1.91377 -0.00000 -0.00002 0.00001 -0.00001 1.91377 A22 1.92777 0.00000 0.00000 0.00005 0.00005 1.92783 A23 1.86725 0.00000 -0.00004 0.00004 -0.00001 1.86724 A24 1.90085 0.00000 0.00001 0.00000 0.00001 1.90086 A25 1.93957 -0.00001 0.00004 -0.00008 -0.00004 1.93953 A26 1.91469 -0.00000 0.00001 -0.00002 -0.00001 1.91468 A27 1.94178 -0.00000 -0.00000 0.00001 0.00000 1.94178 A28 1.91655 0.00001 0.00005 0.00001 0.00006 1.91660 A29 1.87954 -0.00000 0.00001 -0.00001 0.00000 1.87954 A30 1.91616 -0.00000 -0.00004 -0.00001 -0.00005 1.91611 A31 1.91173 0.00000 -0.00001 -0.00001 -0.00001 1.91172 A32 1.89723 -0.00000 -0.00001 0.00001 0.00000 1.89724 A33 1.91835 -0.00000 -0.00004 -0.00000 -0.00004 1.91831 A34 1.92629 0.00000 0.00001 -0.00000 0.00001 1.92630 A35 1.92870 0.00000 0.00003 -0.00001 0.00002 1.92871 A36 1.89863 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0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D98 -3.13372 -0.00000 0.00001 -0.00001 -0.00000 -3.13372 D99 3.14000 0.00000 0.00000 0.00000 0.00001 3.14001 D100 0.00535 0.00000 0.00001 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00001 -0.00000 -0.00002 3.13374 D102 -0.00939 -0.00000 -0.00002 -0.00000 -0.00003 -0.00941 D103 -0.00158 -0.00000 0.00001 -0.00001 -0.00001 -0.00159 D104 3.13846 -0.00000 -0.00000 -0.00001 -0.00002 3.13845 D105 0.02877 -0.00000 0.00004 -0.00008 -0.00004 0.02874 D106 -3.13393 -0.00000 -0.00001 0.00001 0.00000 -3.13393 D107 -3.11920 -0.00000 0.00002 -0.00007 -0.00004 -3.11924 D108 0.00128 -0.00000 -0.00003 0.00003 -0.00000 0.00128 D109 3.14140 0.00000 0.00001 -0.00000 0.00001 3.14141 D110 -0.00127 0.00000 0.00002 -0.00001 0.00001 -0.00126 D111 0.00137 0.00000 0.00002 -0.00000 0.00002 0.00139 D112 -3.14130 0.00000 0.00003 -0.00001 0.00002 -3.14128 D113 -3.13827 -0.00000 -0.00001 0.00001 -0.00000 -3.13827 D114 -0.00112 -0.00000 -0.00001 -0.00000 -0.00001 -0.00113 D115 0.00440 -0.00000 -0.00002 0.00002 -0.00000 0.00440 D116 3.14155 -0.00000 -0.00001 0.00000 -0.00001 3.14154 D117 -0.00458 -0.00000 0.00000 -0.00001 -0.00001 -0.00459 D118 3.13410 0.00000 0.00000 0.00001 0.00001 3.13410 D119 3.14151 -0.00000 -0.00001 0.00001 -0.00000 3.14151 D120 -0.00300 0.00000 -0.00000 0.00002 0.00001 -0.00298 D121 3.12252 0.00000 -0.00003 0.00008 0.00005 3.12257 D122 0.00185 0.00000 0.00002 -0.00001 0.00001 0.00187 D123 -0.01622 0.00000 -0.00003 0.00007 0.00004 -0.01619 D124 -3.13689 -0.00000 0.00002 -0.00003 -0.00000 -3.13689 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001430 0.000006 NO RMS Displacement 0.000296 0.000004 NO Predicted change in Energy=-5.704487D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902393 8.103075 6.706477 2 9 0 -1.699422 11.030136 3.033220 3 9 0 2.320435 9.171626 -0.074970 4 8 0 1.177560 8.315729 4.491143 5 7 0 1.079782 11.286259 4.981265 6 7 0 2.364843 11.070246 5.328889 7 7 0 2.160250 13.023766 4.212557 8 7 0 -0.480273 7.326165 6.511683 9 7 0 3.576420 4.014567 12.029070 10 6 0 2.968632 12.139452 4.847471 11 6 0 0.978817 12.447255 4.314459 12 6 0 0.046728 10.313681 5.240489 13 6 0 0.063462 9.133656 4.238980 14 6 0 -1.257865 8.318778 4.395504 15 6 0 -1.261652 7.088995 3.486872 16 6 0 -1.427532 7.895014 5.823971 17 6 0 -2.170382 7.375044 8.072079 18 6 0 -0.877042 7.027998 7.795422 19 6 0 2.820433 4.524943 11.313416 20 6 0 0.069229 6.385579 8.712574 21 6 0 -0.208732 6.272174 10.078845 22 6 0 0.686883 5.661154 10.934377 23 6 0 1.889715 5.153246 10.432791 24 6 0 2.180780 5.263861 9.070459 25 6 0 1.275267 5.874622 8.223195 26 6 0 0.192163 9.629956 2.811413 27 6 0 1.220987 9.172665 1.994431 28 6 0 1.316934 9.629122 0.693055 29 6 0 0.422591 10.534010 0.153001 30 6 0 -0.605966 11.000295 0.959935 31 6 0 -0.699158 10.542196 2.258757 32 1 0 4.029074 12.288933 4.965604 33 1 0 0.039809 12.822695 3.943286 34 1 0 0.993729 7.855516 5.327889 35 1 0 -2.085147 8.974266 4.124875 36 1 0 -2.727210 7.232397 8.981801 37 1 0 -1.126430 6.675082 10.482841 38 1 0 0.465474 5.580121 11.988486 39 1 0 3.109689 4.870415 8.684031 40 1 0 1.494079 5.955069 7.169012 41 1 0 1.937964 8.466447 2.381151 42 1 0 0.532875 10.865585 -0.868508 43 1 0 -1.330978 11.713147 0.596293 44 1 0 -0.907722 10.831473 5.208658 45 1 0 0.198506 9.920699 6.242926 46 1 0 -0.410891 6.452111 3.721578 47 1 0 -2.176898 6.517033 3.627321 48 1 0 -1.196774 7.386758 2.441885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848468 0.000000 3 F 8.625993 5.410560 0.000000 4 O 4.647466 4.215515 4.784152 0.000000 5 N 5.382075 3.403594 5.619289 3.012280 0.000000 6 N 6.200454 4.667971 5.727864 3.114293 1.348661 7 N 7.487535 4.501384 5.766067 4.817562 2.185693 8 N 2.551118 5.225460 7.391460 2.794679 4.523085 9 N 9.328501 12.568931 13.216677 9.004159 10.429874 10 C 7.363231 5.129601 5.784338 4.237424 2.076919 11 C 6.297415 3.289796 5.638863 4.140075 1.342660 12 C 3.966512 2.904201 5.893058 2.414977 1.442326 13 C 3.993361 2.856266 4.868833 1.404921 2.493511 14 C 2.844573 3.066310 5.789363 2.437304 3.822781 15 C 3.753164 3.991245 5.464011 2.909156 5.033145 16 C 1.731278 4.206092 7.104541 2.956338 4.300851 17 C 1.711940 6.242724 9.474679 4.991663 5.950991 18 C 2.538432 6.274710 8.761397 4.098524 5.466390 19 C 8.171760 11.458982 12.310036 7.975745 9.425571 20 C 3.975520 7.546860 9.489516 4.772249 6.241838 21 C 4.688377 8.631407 10.858336 6.109037 7.265441 22 C 6.059787 9.846253 11.670374 6.985900 8.199739 23 C 6.749164 10.108085 11.258150 6.768430 8.245543 24 C 6.283964 9.206202 9.946306 5.593790 7.362268 25 C 4.971849 7.897084 8.990115 4.460579 6.311429 26 C 5.203764 2.363852 3.615358 2.349402 2.870447 27 C 6.352138 3.613595 2.343332 2.640037 3.661748 28 C 7.502851 4.066647 1.343942 4.021180 4.603378 29 C 7.740349 3.611750 2.347312 4.930539 4.930508 30 C 6.833023 2.344152 3.602621 4.780929 4.369739 31 C 5.530440 1.355879 4.054958 3.669165 3.336212 32 H 8.282348 6.175301 6.168017 4.913511 3.115113 33 H 6.210200 2.658272 5.888798 4.680530 2.125930 34 H 4.140236 4.753607 5.716921 0.972489 3.449283 35 H 2.844562 2.359470 6.089894 3.348594 4.011919 36 H 2.442513 7.131955 10.548195 6.048706 6.850640 37 H 4.410685 8.648218 11.383365 6.625749 7.509838 38 H 6.753329 10.704496 12.722686 8.012538 9.057512 39 H 7.106754 9.643723 9.789967 5.760524 7.680759 40 H 4.914961 7.284197 7.968963 3.583836 5.777496 41 H 6.501503 4.497585 2.583814 2.247887 3.930447 42 H 8.764298 4.498189 2.587387 5.970196 5.890325 43 H 7.268859 2.557512 4.499193 5.745004 5.022149 44 H 3.696800 2.323528 6.410367 3.345473 2.051514 45 H 3.624115 3.890397 6.706676 2.569673 2.057471 46 H 4.224084 4.805462 5.410146 2.566803 5.213243 47 H 3.538796 4.577013 6.401549 3.903061 5.931665 48 H 4.648547 3.725123 4.678790 3.271072 5.180471 6 7 8 9 10 6 N 0.000000 7 N 2.259269 0.000000 8 N 4.848900 6.687376 0.000000 9 N 9.805251 12.011207 7.606905 0.000000 10 C 1.318911 1.355952 6.150795 10.860872 0.000000 11 C 2.201429 1.318535 5.760408 11.720623 2.082837 12 C 2.440053 3.587224 3.289213 9.910722 3.467769 13 C 3.199162 4.419296 2.954293 9.961498 4.224344 14 C 4.643899 5.818410 2.463360 10.008390 5.715339 15 C 5.691647 6.888943 3.133094 10.287283 6.727083 16 C 4.970846 6.463198 1.301475 8.865701 6.188301 17 C 6.461259 8.096810 2.300803 7.744438 7.714087 18 C 5.738761 7.616515 1.376341 6.843820 7.043195 19 C 8.880491 11.094504 6.465148 1.159380 9.990554 20 C 6.218141 8.287825 2.455723 5.377846 7.513496 21 C 7.225431 9.252534 3.729514 4.819497 8.478671 22 C 7.968395 10.077784 4.867724 3.501289 9.177427 23 C 7.828566 10.035416 5.070848 2.586440 9.009270 24 C 6.909945 9.155095 4.228668 3.501704 8.107287 25 C 6.046379 8.244918 2.849240 4.820767 7.315128 26 C 3.623901 4.165876 4.410399 11.311542 4.260503 27 C 4.003478 4.542387 5.168115 11.525972 4.471681 28 C 4.966479 4.962025 6.510759 12.850437 5.127283 29 C 5.554251 5.069353 7.179015 13.910097 5.576541 30 C 5.283783 4.725033 6.658599 13.741125 5.402625 31 C 4.369514 4.260486 5.336492 12.503981 4.765013 32 H 2.094478 2.144659 6.881398 10.888645 1.077422 33 H 3.224400 2.146906 6.089252 12.468787 3.140441 34 H 3.494917 5.414384 1.963227 8.144262 4.741641 35 H 5.064109 5.867669 3.314923 10.914589 6.006766 36 H 7.348595 8.953932 3.340509 7.705584 8.579888 37 H 7.620346 9.509181 4.075724 5.620139 8.853603 38 H 8.837381 10.897026 5.825674 3.482899 10.014226 39 H 7.088701 9.347334 4.861855 3.484193 8.220584 40 H 5.505390 7.690961 2.491997 5.632217 6.768342 41 H 3.956154 4.916566 4.920305 10.751099 4.542684 42 H 6.465735 5.755286 8.247495 14.918014 6.342560 43 H 6.039030 5.194590 7.413579 14.630759 6.061427 44 H 3.283466 3.900105 3.764010 10.634649 4.106992 45 H 2.617238 4.195219 2.695288 8.931527 3.813628 46 H 5.622750 7.073788 2.924632 9.531773 6.710787 47 H 6.652405 7.841616 3.442786 10.485819 7.718604 48 H 5.881156 6.795643 4.132832 11.228053 6.762068 11 12 13 14 15 11 C 0.000000 12 C 2.505685 0.000000 13 C 3.438534 1.547824 0.000000 14 C 4.696130 2.528952 1.560266 0.000000 15 C 5.866477 3.896874 2.549947 1.529050 0.000000 16 C 5.365822 2.892032 2.503895 1.499627 2.477744 17 C 7.054394 4.644251 4.772359 3.903911 4.683133 18 C 6.702959 4.263420 4.238705 3.656580 4.326112 19 C 10.730330 8.836480 8.881934 8.881621 9.191984 20 C 7.544182 5.242697 5.250238 4.912792 5.438198 21 C 8.530535 6.309416 6.508931 6.131038 6.725320 22 C 9.484709 7.380798 7.568042 7.321329 7.829485 23 C 9.563801 7.548953 7.585654 7.508440 7.869181 24 C 8.698586 6.687566 6.542288 6.558353 6.808663 25 C 7.652817 5.487358 5.288075 5.200180 5.508486 26 C 3.288639 2.527655 1.516847 2.516170 3.004381 27 C 4.020463 3.635615 2.525745 3.555135 3.568271 28 C 4.601170 4.770869 3.793450 4.696245 4.572391 29 C 4.613852 5.106109 4.334188 5.072476 5.081289 30 C 3.982219 4.384129 3.832051 4.406659 4.702510 31 C 3.266614 3.082092 2.546932 3.133916 3.708000 32 H 3.123000 4.453792 5.119555 6.636179 7.564244 33 H 1.077246 2.824523 3.700946 4.708898 5.897239 34 H 4.702269 2.635722 1.919573 2.480651 3.010588 35 H 4.635243 2.753820 2.157533 1.089633 2.153935 36 H 7.919183 5.584484 5.822111 4.936934 5.688819 37 H 8.706261 6.488295 6.815147 6.306717 7.009507 38 H 10.310758 8.253327 8.534873 8.253697 8.805515 39 H 9.002349 7.132242 6.871186 7.025539 7.144311 40 H 7.110728 4.981117 4.553588 4.566471 4.736875 41 H 4.528187 3.894208 2.722215 3.780575 3.654796 42 H 5.437251 6.153111 5.413536 6.115783 6.037574 43 H 4.438336 5.042334 4.676261 5.095203 5.453718 44 H 2.639957 1.086322 2.183129 2.664104 4.134725 45 H 3.272820 1.087360 2.157191 2.846074 4.212652 46 H 6.182600 4.174713 2.771894 2.157774 1.088348 47 H 6.752646 4.686295 3.498579 2.163565 1.088367 48 H 5.817935 4.236197 2.805245 2.165416 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424084 0.000000 18 C 2.222920 1.367372 0.000000 19 C 7.715995 6.598301 5.684443 0.000000 20 C 3.586462 2.530836 1.466049 4.218467 0.000000 21 C 4.714131 3.015212 2.496383 3.708480 1.398863 22 C 5.964656 4.392508 3.763929 2.446769 2.417167 23 C 6.305762 5.195549 4.257388 1.427060 2.791408 24 C 5.521101 4.938265 3.753422 2.446633 2.417639 25 C 4.140457 3.761196 2.479053 3.709263 1.398247 26 C 3.835224 6.191998 5.723087 10.259289 6.735339 27 C 4.828294 7.188228 6.530912 10.535797 7.363956 28 C 6.071698 8.467126 7.875467 11.878771 8.740138 29 C 6.522818 8.911473 8.508099 12.900131 9.518436 30 C 5.828944 8.134644 7.910531 12.683255 9.047370 31 C 4.499873 6.781597 6.560174 11.427235 7.714897 32 H 7.058178 8.498808 7.730154 10.101241 8.035530 33 H 5.474678 7.183924 7.018410 11.441301 8.011456 34 H 2.471874 4.215806 3.205197 7.089153 3.804143 35 H 2.117586 4.259717 4.326707 9.774268 5.691188 36 H 3.478521 1.076104 2.207350 6.598717 2.934221 37 H 4.825346 2.718742 2.721942 4.570632 2.155751 38 H 6.851528 5.050518 4.634704 2.667386 3.396670 39 H 6.157477 5.875951 4.619396 2.667711 3.397195 40 H 3.756106 4.032385 2.676898 4.580454 2.144323 41 H 4.848310 7.103261 6.269587 9.803038 6.921640 42 H 7.580024 9.971237 9.580116 13.922498 10.586905 43 H 6.474264 8.683957 8.601403 13.555856 9.809056 44 H 3.044931 4.662659 4.599860 9.536222 5.744374 45 H 2.631145 3.929095 3.454673 7.854843 4.314273 46 H 2.745102 4.782726 4.140670 8.472983 5.014478 47 H 2.699195 4.526820 4.395882 9.381780 5.560770 48 H 3.427839 5.713767 5.375062 10.150468 6.475081 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404321 1.398701 0.000000 24 C 2.782679 2.421520 1.397463 0.000000 25 C 2.409094 2.782493 2.404213 1.382331 0.000000 26 C 8.015671 9.054208 9.000445 7.886256 6.675555 27 C 8.707163 9.619699 9.370637 8.140646 7.048230 28 C 10.084136 11.001200 10.734243 9.485917 8.414334 29 C 10.820544 11.834383 11.695261 10.506510 9.357616 30 C 10.279467 11.387159 11.408392 10.317617 9.086612 31 C 8.923417 10.050476 10.127086 9.085931 7.826821 32 H 8.961340 9.524912 9.240401 8.343720 7.703164 33 H 8.978651 10.029044 10.215492 9.381238 8.253466 34 H 5.150190 6.028439 5.845089 4.704529 3.519375 35 H 6.802352 8.064129 8.377919 7.511594 6.139740 36 H 2.910028 4.235255 5.267279 5.288795 4.294048 37 H 1.080610 2.126038 3.378701 3.863160 3.393359 38 H 2.140145 1.080154 2.151945 3.399584 3.862629 39 H 3.862946 3.399899 2.150928 1.080278 2.141473 40 H 3.386333 3.862114 3.384036 2.136546 1.079655 41 H 8.287196 9.088044 8.706809 7.420402 6.425434 42 H 11.895122 12.900307 12.735430 11.527271 10.398073 43 H 10.990105 12.148019 12.254055 11.213261 9.952413 44 H 6.707795 7.877742 8.207282 7.446520 6.198649 45 H 5.309600 6.355466 6.568391 5.797456 4.631590 46 H 6.363025 7.338610 7.212504 6.061289 4.841610 47 H 6.749503 7.894735 8.044357 7.084317 5.783787 48 H 7.780853 8.868387 8.852659 7.736444 6.466923 26 27 28 29 30 26 C 0.000000 27 C 1.391063 0.000000 28 C 2.398447 1.382439 0.000000 29 C 2.817368 2.425193 1.382147 0.000000 30 C 2.437788 2.783554 2.376738 1.387981 0.000000 31 C 1.389987 2.373277 2.711043 2.385916 1.380391 32 H 5.141263 5.140462 5.717078 6.264793 6.260157 33 H 3.390860 4.303015 4.732225 4.444194 3.555074 34 H 3.181792 3.591444 4.973110 5.854912 5.614952 35 H 2.709475 3.938106 4.876513 4.949478 4.038517 36 H 7.234964 8.256890 9.529044 9.938289 9.113016 37 H 8.325910 9.154311 10.513624 11.135366 10.472063 38 H 10.034666 10.646986 12.029386 12.830493 12.335121 39 H 8.102644 8.174797 9.471798 10.586561 10.537703 40 H 5.847088 6.099491 7.447688 8.446253 8.271465 41 H 2.141658 1.078124 2.141765 3.396443 3.861582 42 H 3.896753 3.396454 2.140577 1.079623 2.158311 43 H 3.400941 3.862819 3.371048 2.159138 1.079832 44 H 2.898305 4.196939 5.175462 5.236208 4.262769 45 H 3.443814 4.433366 5.668947 6.124830 5.451853 46 H 3.360174 3.612129 4.717067 5.485556 5.324538 47 H 3.996054 4.611327 5.522850 5.913065 5.448157 48 H 2.664139 3.038955 3.795435 4.215036 3.950049 31 32 33 34 35 31 C 0.000000 32 H 5.721389 0.000000 33 H 2.929912 4.152623 0.000000 34 H 4.416298 5.385143 5.244040 0.000000 35 H 2.803884 7.005537 4.399866 3.489746 0.000000 36 H 7.763188 9.345895 8.018382 5.252117 5.199623 37 H 9.097950 9.409275 9.050914 5.697546 6.828552 38 H 10.983906 10.345447 10.833342 7.058330 8.936569 39 H 9.378730 8.349035 9.753850 4.965058 8.038273 40 H 7.068424 7.169312 7.725574 2.692913 5.585085 41 H 3.358292 5.065919 5.002015 3.154058 4.414054 42 H 3.376725 6.948827 5.217926 6.904219 5.946848 43 H 2.129345 6.939205 3.783188 6.532503 4.530026 44 H 2.971379 5.153176 2.542429 3.533561 2.451558 45 H 4.131061 4.681168 3.706090 2.394714 3.255296 46 H 4.353359 7.438372 6.390353 2.553965 3.054021 47 H 4.500958 8.580206 6.691412 3.838795 2.508779 48 H 3.199679 7.596708 5.773453 3.653363 2.478274 36 37 38 39 40 36 H 0.000000 37 H 2.264115 0.000000 38 H 4.686513 2.449503 0.000000 39 H 6.303730 4.943405 4.291267 0.000000 40 H 4.768338 4.285669 4.942261 2.466162 0.000000 41 H 8.176509 8.845162 10.139033 7.350557 5.424727 42 H 10.993489 12.213384 13.901186 11.568624 9.467777 43 H 9.609544 11.098098 13.062286 11.487125 9.183520 44 H 5.522725 6.718663 8.684955 7.984487 5.778490 45 H 4.825787 5.501488 7.205786 6.319759 4.273449 46 H 5.800356 6.802676 8.358837 6.286668 3.969983 47 H 5.430013 6.937336 8.818674 7.498645 5.131808 48 H 6.718375 8.072696 9.857210 7.990119 5.624602 41 42 43 44 45 41 H 0.000000 42 H 4.276730 0.000000 43 H 4.940927 2.517529 0.000000 44 H 4.656830 6.245672 4.714913 0.000000 45 H 4.478155 7.181720 6.118550 1.767190 0.000000 46 H 3.372152 6.437261 6.188091 4.651565 4.331243 47 H 4.720725 6.816543 6.074728 4.767161 4.906005 48 H 3.316022 5.104177 4.705515 4.427713 4.776566 46 47 48 46 H 0.000000 47 H 1.769712 0.000000 48 H 1.768839 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389262 0.0704109 0.0657395 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6009917868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5611411537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000349 -0.000133 0.000096 Rot= 1.000000 0.000003 0.000003 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 6 cycles NFock= 6 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 0.000000568 0.000003560 0.000001039 2 9 0.000003234 0.000004623 0.000001901 3 9 -0.000005951 -0.000000674 0.000001523 4 8 -0.000006297 -0.000000808 -0.000001575 5 7 0.000008866 -0.000008910 -0.000001991 6 7 0.000001949 -0.000001828 0.000000609 7 7 0.000003927 -0.000003812 -0.000002665 8 7 0.000003220 0.000000548 0.000002824 9 7 -0.000001532 -0.000007973 -0.000002439 10 6 0.000005000 -0.000004353 -0.000000654 11 6 0.000007353 0.000005561 0.000004213 12 6 0.000005194 0.000005187 0.000002997 13 6 0.000005713 -0.000007873 0.000003573 14 6 -0.000000454 0.000003938 0.000002608 15 6 -0.000004344 0.000001179 -0.000002417 16 6 -0.000004809 0.000007431 0.000000848 17 6 0.000001400 0.000004506 0.000003013 18 6 -0.000003269 0.000000717 -0.000001688 19 6 -0.000007092 -0.000004304 -0.000003436 20 6 -0.000001582 -0.000000604 -0.000000386 21 6 -0.000000853 0.000000208 0.000000890 22 6 -0.000002616 -0.000001544 0.000000438 23 6 -0.000000138 -0.000004607 -0.000002834 24 6 -0.000002776 -0.000004021 -0.000002229 25 6 -0.000002552 -0.000002815 -0.000001587 26 6 -0.000001699 0.000003184 -0.000001421 27 6 -0.000002490 0.000000322 -0.000001038 28 6 0.000004678 -0.000003094 -0.000005846 29 6 -0.000001725 0.000001937 0.000003044 30 6 0.000000953 0.000003205 0.000000841 31 6 0.000001940 0.000000413 -0.000000133 32 1 0.000006107 -0.000007382 -0.000001713 33 1 0.000005743 0.000000322 0.000000255 34 1 -0.000001548 -0.000000058 0.000000397 35 1 0.000001283 0.000005081 0.000000979 36 1 -0.000000496 0.000004780 0.000001499 37 1 0.000000032 0.000001228 0.000000086 38 1 -0.000000863 -0.000001758 -0.000001027 39 1 -0.000004396 -0.000005676 -0.000002709 40 1 -0.000003469 -0.000002702 -0.000001347 41 1 -0.000002452 -0.000002204 -0.000000769 42 1 0.000000163 0.000001214 -0.000000100 43 1 0.000002812 0.000003962 0.000001535 44 1 0.000004796 0.000001334 0.000001135 45 1 0.000001358 0.000001295 0.000001171 46 1 -0.000004220 0.000002136 0.000000197 47 1 -0.000004189 0.000005241 0.000001543 48 1 -0.000004480 0.000003892 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008910 RMS 0.000003389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005302 RMS 0.000001112 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= -6.73D-09 DEPred=-5.70D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.32D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00260 0.00354 0.00532 0.00790 Eigenvalues --- 0.01048 0.01200 0.01358 0.01676 0.01743 Eigenvalues --- 0.01845 0.01897 0.01936 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02228 0.02237 Eigenvalues --- 0.02246 0.02256 0.02262 0.02268 0.02282 Eigenvalues --- 0.02297 0.02303 0.02314 0.02318 0.02359 Eigenvalues --- 0.02451 0.02513 0.02620 0.02818 0.03792 Eigenvalues --- 0.04390 0.04655 0.04992 0.05355 0.05488 Eigenvalues --- 0.05626 0.05699 0.05940 0.06394 0.07160 Eigenvalues --- 0.07554 0.08147 0.08314 0.09628 0.12742 Eigenvalues --- 0.15372 0.15673 0.15862 0.15974 0.15979 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16029 0.16111 0.16160 0.16262 0.16927 Eigenvalues --- 0.19140 0.19450 0.20843 0.22019 0.22303 Eigenvalues --- 0.22569 0.22954 0.23142 0.23564 0.23861 Eigenvalues --- 0.23946 0.24539 0.24687 0.24990 0.25018 Eigenvalues --- 0.25041 0.25330 0.25753 0.25875 0.26884 Eigenvalues --- 0.29395 0.29848 0.30547 0.30950 0.31238 Eigenvalues --- 0.33473 0.34234 0.34658 0.34936 0.35007 Eigenvalues --- 0.35049 0.35122 0.35332 0.35832 0.35947 Eigenvalues --- 0.35962 0.35995 0.36027 0.36029 0.36177 Eigenvalues --- 0.36338 0.36452 0.36501 0.36771 0.38202 Eigenvalues --- 0.39176 0.40377 0.41276 0.42175 0.42924 Eigenvalues --- 0.43447 0.44142 0.46087 0.46136 0.46811 Eigenvalues --- 0.47240 0.47478 0.47686 0.47858 0.48307 Eigenvalues --- 0.48849 0.49428 0.50060 0.52315 0.52977 Eigenvalues --- 0.53537 0.53814 0.54588 0.56426 0.60204 Eigenvalues --- 0.64443 0.67426 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.32913955D-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: 1.29889 -0.29889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011101 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 3.27164 -0.00000 -0.00000 -0.00000 -0.00001 3.27164 R2 3.23510 -0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53968 -0.00000 -0.00000 -0.00001 -0.00001 2.53967 R5 2.65492 -0.00001 0.00000 -0.00001 -0.00001 2.65491 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54860 -0.00000 0.00000 -0.00001 -0.00001 2.54859 R8 2.53726 0.00000 0.00000 0.00000 0.00001 2.53727 R9 2.72560 -0.00000 -0.00001 -0.00000 -0.00001 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49167 -0.00000 -0.00000 -0.00000 -0.00001 2.49166 R13 2.45943 0.00000 0.00000 0.00001 0.00001 2.45944 R14 2.60091 -0.00000 -0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92496 0.00000 -0.00000 0.00002 0.00001 2.92498 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 0.00000 2.05481 R21 2.94848 -0.00000 -0.00001 -0.00001 -0.00002 2.94846 R22 2.86643 0.00000 0.00000 0.00002 0.00002 2.86645 R23 2.88948 0.00000 0.00001 0.00000 0.00001 2.88950 R24 2.83388 0.00000 0.00001 0.00000 0.00001 2.83389 R25 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05672 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R35 2.60988 -0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 -0.00000 0.00000 -0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61222 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62670 R45 2.61243 0.00000 0.00000 0.00000 0.00001 2.61244 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 -0.00000 0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 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-0.00000 0.00000 0.00000 0.00094 D98 -3.13372 0.00000 -0.00000 0.00000 0.00000 -3.13372 D99 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13374 0.00000 -0.00000 0.00001 0.00000 3.13374 D102 -0.00941 0.00000 -0.00001 0.00000 -0.00000 -0.00942 D103 -0.00159 0.00000 -0.00000 0.00001 0.00001 -0.00157 D104 3.13845 0.00000 -0.00001 0.00001 0.00000 3.13845 D105 0.02874 0.00000 -0.00001 0.00002 0.00001 0.02875 D106 -3.13393 -0.00000 0.00000 -0.00001 -0.00001 -3.13394 D107 -3.11924 0.00000 -0.00001 0.00002 0.00000 -3.11924 D108 0.00128 -0.00000 -0.00000 -0.00002 -0.00002 0.00126 D109 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00001 -0.00125 D111 0.00139 -0.00000 0.00001 -0.00000 0.00001 0.00139 D112 -3.14128 0.00000 0.00001 0.00001 0.00001 -3.14127 D113 -3.13827 -0.00000 -0.00000 -0.00001 -0.00001 -3.13828 D114 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D115 0.00440 -0.00000 -0.00000 -0.00001 -0.00001 0.00438 D116 3.14154 -0.00000 -0.00000 -0.00001 -0.00001 3.14153 D117 -0.00459 0.00000 -0.00000 0.00001 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 0.00000 3.13411 D119 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00001 -0.00000 -0.00298 D121 3.12257 -0.00000 0.00002 -0.00003 -0.00001 3.12256 D122 0.00187 0.00000 0.00000 0.00001 0.00001 0.00188 D123 -0.01619 -0.00000 0.00001 -0.00002 -0.00001 -0.01620 D124 -3.13689 0.00000 -0.00000 0.00002 0.00002 -3.13688 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000709 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-1.651352D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902416 8.102995 6.706486 2 9 0 -1.699327 11.030195 3.033229 3 9 0 2.320434 9.171483 -0.074964 4 8 0 1.177585 8.315724 4.491202 5 7 0 1.079791 11.286337 4.981197 6 7 0 2.364893 11.070396 5.328704 7 7 0 2.160088 13.023909 4.212398 8 7 0 -0.480246 7.326229 6.511743 9 7 0 3.576390 4.014473 12.029061 10 6 0 2.968580 12.139629 4.847215 11 6 0 0.978690 12.447362 4.314454 12 6 0 0.046802 10.313724 5.240511 13 6 0 0.063513 9.133671 4.239024 14 6 0 -1.257830 8.318841 4.395560 15 6 0 -1.261665 7.089064 3.486909 16 6 0 -1.427514 7.895060 5.824023 17 6 0 -2.170413 7.374947 8.072085 18 6 0 -0.877053 7.027968 7.795448 19 6 0 2.820393 4.524864 11.313427 20 6 0 0.069212 6.385531 8.712594 21 6 0 -0.208763 6.272104 10.078860 22 6 0 0.686843 5.661070 10.934390 23 6 0 1.889683 5.153175 10.432803 24 6 0 2.180759 5.263809 9.070475 25 6 0 1.275252 5.874580 8.223213 26 6 0 0.192210 9.629945 2.811436 27 6 0 1.221007 9.172601 1.994449 28 6 0 1.316962 9.629027 0.693060 29 6 0 0.422647 10.533943 0.153006 30 6 0 -0.605889 11.000275 0.959938 31 6 0 -0.699090 10.542197 2.258765 32 1 0 4.029031 12.289146 4.965229 33 1 0 0.039626 12.822775 3.943397 34 1 0 0.993737 7.855551 5.327968 35 1 0 -2.085088 8.974359 4.124934 36 1 0 -2.727268 7.232231 8.981781 37 1 0 -1.126467 6.675004 10.482851 38 1 0 0.465427 5.580019 11.988495 39 1 0 3.109672 4.870368 8.684049 40 1 0 1.494072 5.955039 7.169031 41 1 0 1.937961 8.466369 2.381185 42 1 0 0.532938 10.865501 -0.868509 43 1 0 -1.330876 11.713150 0.596287 44 1 0 -0.907668 10.831477 5.208715 45 1 0 0.198638 9.920771 6.242951 46 1 0 -0.410839 6.452229 3.721517 47 1 0 -2.176863 6.517053 3.627460 48 1 0 -1.196922 7.386840 2.441917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848581 0.000000 3 F 8.626000 5.410560 0.000000 4 O 4.647488 4.215527 4.784171 0.000000 5 N 5.382217 3.403482 5.619303 3.012341 0.000000 6 N 6.200669 4.667838 5.727781 3.114375 1.348658 7 N 7.487645 4.501158 5.766140 4.817681 2.185693 8 N 2.551117 5.225474 7.391446 2.794654 4.523133 9 N 9.328491 12.568952 13.216641 9.004130 10.430024 10 C 7.363416 5.129401 5.784275 4.237530 2.076917 11 C 6.297486 3.289632 5.639029 4.140197 1.342664 12 C 3.966648 2.904202 5.893079 2.414982 1.442319 13 C 3.993419 2.856283 4.868841 1.404915 2.493514 14 C 2.844579 3.066318 5.789348 2.437295 3.822758 15 C 3.753105 3.991227 5.463958 2.909165 5.033132 16 C 1.731275 4.206124 7.104535 2.956335 4.300894 17 C 1.711941 6.242822 9.474685 4.991681 5.951167 18 C 2.538428 6.274765 8.761390 4.098523 5.466530 19 C 8.171748 11.459009 12.310015 7.975725 9.425727 20 C 3.975515 7.546908 9.489504 4.772241 6.241994 21 C 4.688372 8.631461 10.858332 6.109032 7.265608 22 C 6.059781 9.846301 11.670368 6.985892 8.199910 23 C 6.749154 10.108118 11.258131 6.768414 8.245702 24 C 6.283955 9.206227 9.946279 5.593772 7.362415 25 C 4.971841 7.897115 8.990089 4.460564 6.311575 26 C 5.203816 2.363854 3.615360 2.349416 2.870418 27 C 6.352162 3.613596 2.343333 2.640056 3.661759 28 C 7.502880 4.066653 1.343936 4.021203 4.603373 29 C 7.740391 3.611749 2.347309 4.930555 4.930453 30 C 6.833087 2.344150 3.602620 4.780944 4.369654 31 C 5.530513 1.355881 4.054956 3.669178 3.336136 32 H 8.282559 6.175085 6.167874 4.913606 3.115108 33 H 6.210201 2.658139 5.889078 4.680656 2.125939 34 H 4.140235 4.753608 5.716946 0.972490 3.449340 35 H 2.844594 2.359469 6.089878 3.348580 4.011844 36 H 2.442513 7.132072 10.548204 6.048730 6.850849 37 H 4.410678 8.648278 11.383364 6.625743 7.510004 38 H 6.753325 10.704549 12.722685 8.012532 9.057689 39 H 7.106746 9.643739 9.789933 5.760504 7.680897 40 H 4.914954 7.284221 7.968930 3.583820 5.777628 41 H 6.501501 4.497581 2.583823 2.247896 3.930487 42 H 8.764340 4.498188 2.587383 5.970212 5.890264 43 H 7.268940 2.557512 4.499190 5.745018 5.022043 44 H 3.696884 2.323565 6.410420 3.345462 2.051501 45 H 3.624322 3.890425 6.706675 2.569657 2.057480 46 H 4.224100 4.805384 5.409941 2.566734 5.213192 47 H 3.538649 4.577074 6.401533 3.903024 5.931650 48 H 4.648455 3.725064 4.678827 3.271189 5.180486 6 7 8 9 10 6 N 0.000000 7 N 2.259269 0.000000 8 N 4.849039 6.687444 0.000000 9 N 9.805537 12.011498 7.606893 0.000000 10 C 1.318912 1.355951 6.150925 10.861239 0.000000 11 C 2.201430 1.318531 5.760432 11.720786 2.082834 12 C 2.440056 3.587213 3.289215 9.910750 3.467766 13 C 3.199165 4.419309 2.954280 9.961484 4.224346 14 C 4.643914 5.818366 2.463361 10.008377 5.715327 15 C 5.691673 6.888913 3.133127 10.287286 6.727081 16 C 4.970961 6.463228 1.301478 8.865693 6.188390 17 C 6.461539 8.096987 2.300806 7.744430 7.714353 18 C 5.739012 7.616678 1.376340 6.843814 7.043440 19 C 8.880787 11.094791 6.465140 1.159380 9.990921 20 C 6.218426 8.288039 2.455720 5.377841 7.513796 21 C 7.225738 9.252768 3.729505 4.819499 8.479002 22 C 7.968712 10.078047 4.867715 3.501296 9.177785 23 C 7.828867 10.035688 5.070842 2.586438 9.009626 24 C 6.910225 9.155353 4.228668 3.501694 8.107619 25 C 6.046652 8.245149 2.849243 4.820759 7.315433 26 C 3.623823 4.165841 4.410394 11.311535 4.260416 27 C 4.003418 4.542438 5.168104 11.525951 4.471637 28 C 4.966377 4.962039 6.510753 12.850415 5.127180 29 C 5.554094 5.069250 7.179010 13.910078 5.576344 30 C 5.283615 4.724852 6.658599 13.741121 5.402397 31 C 4.369384 4.260338 5.336494 12.503984 4.764837 32 H 2.094474 2.144663 6.881557 10.889115 1.077422 33 H 3.224402 2.146899 6.089226 12.468875 3.140438 34 H 3.495040 5.414500 1.963194 8.144239 4.741778 35 H 5.064066 5.867540 3.314922 10.914579 6.006679 36 H 7.348917 8.954150 3.340513 7.705582 8.580202 37 H 7.620649 9.509397 4.075708 5.620148 8.853922 38 H 8.837705 10.897297 5.825664 3.482912 10.014597 39 H 7.088962 9.347599 4.861860 3.484177 8.220910 40 H 5.505635 7.691176 2.492012 5.632205 6.768616 41 H 3.956147 4.916691 4.920280 10.751062 4.542722 42 H 6.465562 5.755168 8.247491 14.917993 6.342339 43 H 6.038841 5.194340 7.413586 14.630762 6.061155 44 H 3.283463 3.900068 3.763952 10.634634 4.106975 45 H 2.617278 4.195223 2.695325 8.931553 3.813658 46 H 5.622740 7.073727 2.924732 9.531839 6.710752 47 H 6.652422 7.841586 3.442726 10.485692 7.718598 48 H 5.881212 6.795636 4.132891 11.228121 6.762091 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438573 1.547831 0.000000 14 C 4.696093 2.528946 1.560256 0.000000 15 C 5.866462 3.896875 2.549939 1.529056 0.000000 16 C 5.365824 2.892063 2.503905 1.499630 2.477748 17 C 7.054505 4.644380 4.772410 3.903918 4.683096 18 C 6.703054 4.263496 4.238726 3.656580 4.326103 19 C 10.730492 8.836516 8.881929 8.881613 9.191991 20 C 7.544308 5.242763 5.250250 4.912790 5.438196 21 C 8.530664 6.309487 6.508947 6.131034 6.725314 22 C 9.484855 7.380860 7.568052 7.321324 7.829484 23 C 9.563957 7.548998 7.585654 7.508434 7.869187 24 C 8.698743 6.687603 6.542284 6.558349 6.808674 25 C 7.652961 5.487404 5.288076 5.200177 5.508493 26 C 3.288685 2.527667 1.516858 2.516160 3.004346 27 C 4.020596 3.635634 2.525752 3.555120 3.568225 28 C 4.601297 4.770893 3.793464 4.696238 4.572343 29 C 4.613893 5.106120 4.334199 5.072469 5.081241 30 C 3.982177 4.384138 3.832065 4.406656 4.702468 31 C 3.266567 3.082104 2.546947 3.133911 3.707959 32 H 3.122998 4.453787 5.119544 6.636170 7.564242 33 H 1.077246 2.824516 3.701007 4.708849 5.897218 34 H 4.702358 2.635707 1.919559 2.480640 3.010621 35 H 4.635127 2.753792 2.157518 1.089632 2.153935 36 H 7.919321 5.584636 5.822171 4.936941 5.688770 37 H 8.706372 6.488372 6.815165 6.306708 7.009488 38 H 10.310905 8.253393 8.534886 8.253692 8.805511 39 H 9.002515 7.132268 6.871177 7.025537 7.144331 40 H 7.110871 4.981156 4.553586 4.566472 4.736890 41 H 4.528358 3.894219 2.722207 3.780549 3.654751 42 H 5.437286 6.153122 5.413547 6.115779 6.037528 43 H 4.438234 5.042341 4.676276 5.095208 5.453683 44 H 2.639912 1.086320 2.183126 2.664052 4.134681 45 H 3.272804 1.087360 2.157199 2.846108 4.212697 46 H 6.182555 4.174676 2.771814 2.157769 1.088349 47 H 6.752632 4.686291 3.498569 2.163571 1.088365 48 H 5.817952 4.236228 2.805300 2.165423 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424087 0.000000 18 C 2.222920 1.367371 0.000000 19 C 7.715990 6.598289 5.684436 0.000000 20 C 3.586462 2.530833 1.466049 4.218461 0.000000 21 C 4.714126 3.015208 2.496380 3.708476 1.398864 22 C 5.964651 4.392502 3.763926 2.446768 2.417165 23 C 6.305758 5.195540 4.257384 1.427058 2.791404 24 C 5.521102 4.938257 3.753420 2.446632 2.417637 25 C 4.140459 3.761190 2.479053 3.709261 1.398248 26 C 3.835233 6.192046 5.723109 10.259291 6.735355 27 C 4.828293 7.188251 6.530918 10.535789 7.363956 28 C 6.071702 8.467153 7.875476 11.878762 8.740141 29 C 6.522824 8.911511 8.508113 12.900124 9.518444 30 C 5.828958 8.134702 7.910560 12.683261 9.047392 31 C 4.499889 6.781663 6.560208 11.427247 7.714925 32 H 7.058286 8.499118 7.730446 10.101708 8.035893 33 H 5.474635 7.183952 7.018431 11.441386 8.011505 34 H 2.471859 4.215804 3.205184 7.089137 3.804129 35 H 2.117592 4.259742 4.326715 9.774262 5.691192 36 H 3.478525 1.076104 2.207352 6.598709 2.934223 37 H 4.825333 2.718737 2.721934 4.570631 2.155749 38 H 6.851522 5.050513 4.634701 2.667384 3.396670 39 H 6.157481 5.875944 4.619397 2.667712 3.397195 40 H 3.756115 4.032381 2.676903 4.580452 2.144326 41 H 4.848293 7.103259 6.269572 9.803014 6.921621 42 H 7.580032 9.971274 9.580130 13.922489 10.586912 43 H 6.474285 8.684030 8.601441 13.555868 9.809087 44 H 3.044895 4.662726 4.599870 9.536210 5.744379 45 H 2.631231 3.929295 3.454803 7.854880 4.314372 46 H 2.745163 4.782777 4.140742 8.473057 5.014553 47 H 2.699132 4.526667 4.395755 9.381656 5.560641 48 H 3.427842 5.713722 5.375072 10.150538 6.475114 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409098 2.782497 2.404213 1.382330 0.000000 26 C 8.015693 9.054226 9.000451 7.886256 6.675558 27 C 8.707171 9.619704 9.370631 8.140634 7.048218 28 C 10.084147 11.001207 10.734238 9.485903 8.414322 29 C 10.820561 11.834396 11.695259 10.506499 9.357609 30 C 10.279497 11.387184 11.408402 10.317619 9.086617 31 C 8.923453 10.050506 10.127103 9.085940 7.826833 32 H 8.961747 9.525360 9.240848 8.344130 7.703533 33 H 8.978691 10.029101 10.215570 9.381329 8.253545 34 H 5.150173 6.028424 5.845074 4.704519 3.519366 35 H 6.802354 8.064129 8.377916 7.511592 6.139740 36 H 2.910033 4.235254 5.267274 5.288788 4.294044 37 H 1.080610 2.126039 3.378702 3.863162 3.393361 38 H 2.140145 1.080154 2.151948 3.399588 3.862634 39 H 3.862949 3.399904 2.150929 1.080278 2.141473 40 H 3.386338 3.862119 3.384036 2.136545 1.079655 41 H 8.287184 9.088031 8.706787 7.420373 6.425406 42 H 11.895138 12.900318 12.735426 11.527258 10.398064 43 H 10.990146 12.148054 12.254073 11.213270 9.952426 44 H 6.707806 7.877748 8.207276 7.446508 6.198642 45 H 5.309703 6.355548 6.568445 5.797498 4.631652 46 H 6.363104 7.338690 7.212580 6.061359 4.841678 47 H 6.749369 7.894602 8.044231 7.084201 5.783668 48 H 7.780874 8.868424 8.852720 7.736522 6.466990 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382442 0.000000 29 C 2.817368 2.425189 1.382147 0.000000 30 C 2.437789 2.783552 2.376742 1.387981 0.000000 31 C 1.389988 2.373274 2.711047 2.385913 1.380389 32 H 5.141145 5.140368 5.716903 6.264522 6.259875 33 H 3.390985 4.303234 4.732473 4.444381 3.555169 34 H 3.181800 3.591465 4.973134 5.854926 5.614961 35 H 2.709457 3.938087 4.876504 4.949469 4.038510 36 H 7.235021 8.256919 9.529077 9.938336 9.113088 37 H 8.325935 9.154321 10.513639 11.135387 10.472098 38 H 10.034688 10.646995 12.029399 12.830511 12.335152 39 H 8.102638 8.174779 9.471776 10.586542 10.537697 40 H 5.847086 6.099473 7.447668 8.446237 8.271463 41 H 2.141651 1.078124 2.141770 3.396442 3.861580 42 H 3.896754 3.396451 2.140575 1.079624 2.158312 43 H 3.400943 3.862816 3.371050 2.159136 1.079832 44 H 2.898337 4.196979 5.175520 5.236264 4.262825 45 H 3.443823 4.433369 5.668955 6.124834 5.451864 46 H 3.360029 3.611940 4.716873 5.485377 5.324386 47 H 3.996060 4.611311 5.522853 5.913095 5.448203 48 H 2.664160 3.039005 3.795459 4.215017 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.721181 0.000000 33 H 2.929970 4.152620 0.000000 34 H 4.416304 5.385291 5.244109 0.000000 35 H 2.803871 7.005452 4.399735 3.489726 0.000000 36 H 7.763267 9.346264 8.018428 5.252119 5.199651 37 H 9.097990 9.409671 9.050929 5.697523 6.828550 38 H 10.983942 10.345914 10.833394 7.058313 8.936569 39 H 9.378731 8.349437 9.753960 4.965055 8.038271 40 H 7.068430 7.169636 7.725667 2.692916 5.585089 41 H 3.358286 5.065913 5.002244 3.154075 4.414027 42 H 3.376723 6.948520 5.218114 6.904235 5.946844 43 H 2.129346 6.938877 3.783211 6.532511 4.530028 44 H 2.971430 5.153162 2.542373 3.533511 2.451487 45 H 4.131081 4.681205 3.706057 2.394684 3.255319 46 H 4.353226 7.438338 6.390305 2.553983 3.054013 47 H 4.500992 8.580199 6.691395 3.838751 2.508835 48 H 3.199634 7.596729 5.773463 3.653487 2.478225 36 37 38 39 40 36 H 0.000000 37 H 2.264128 0.000000 38 H 4.686516 2.449507 0.000000 39 H 6.303722 4.943408 4.291271 0.000000 40 H 4.768332 4.285671 4.942265 2.466161 0.000000 41 H 8.176510 8.845151 10.139023 7.350525 5.424692 42 H 10.993534 12.213405 13.901203 11.568602 9.467760 43 H 9.609632 11.098145 13.062327 11.487124 9.183525 44 H 5.522819 6.718679 8.684965 7.984471 5.778481 45 H 4.826009 5.501605 7.205871 6.319782 4.273500 46 H 5.800398 6.802749 8.358919 6.286733 3.970043 47 H 5.429841 6.937194 8.818539 7.498541 5.131701 48 H 6.718309 8.072688 9.857239 7.990219 5.624688 41 42 43 44 45 41 H 0.000000 42 H 4.276732 0.000000 43 H 4.940925 2.517526 0.000000 44 H 4.656851 6.245731 4.714970 0.000000 45 H 4.478143 7.181722 6.118566 1.767185 0.000000 46 H 3.371960 6.437082 6.187957 4.651495 4.331267 47 H 4.720680 6.816580 6.074794 4.767125 4.906026 48 H 3.316106 5.104157 4.705449 4.427682 4.776636 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768841 1.767011 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389255 0.0704098 0.0657389 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5955254743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5556749068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000023 -0.000027 0.000015 Rot= 1.000000 0.000001 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3088 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1372. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1212 314. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 5 cycles NFock= 5 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 -0.000000326 0.000005470 0.000001245 2 9 0.000002961 0.000003197 0.000001965 3 9 -0.000002781 -0.000002105 -0.000000741 4 8 -0.000003584 -0.000001039 -0.000001452 5 7 0.000006233 0.000002228 0.000003870 6 7 0.000003651 -0.000005595 -0.000005913 7 7 0.000006727 0.000000319 0.000002128 8 7 -0.000000653 0.000000013 0.000001145 9 7 -0.000002798 -0.000007170 -0.000002453 10 6 0.000006385 -0.000005810 0.000000907 11 6 0.000006753 -0.000002116 -0.000002502 12 6 0.000002563 0.000001440 0.000002036 13 6 0.000004043 -0.000000610 0.000000583 14 6 -0.000003942 0.000001030 0.000000863 15 6 -0.000002431 0.000002908 0.000000231 16 6 -0.000000377 0.000005527 0.000000170 17 6 0.000000290 0.000003758 0.000000740 18 6 -0.000000790 0.000002133 0.000000011 19 6 -0.000004025 -0.000006213 -0.000003239 20 6 -0.000001053 -0.000000359 0.000000087 21 6 -0.000001133 0.000000104 -0.000000912 22 6 -0.000000285 -0.000002385 -0.000000113 23 6 -0.000002981 -0.000003331 -0.000002253 24 6 -0.000002256 -0.000004657 -0.000001193 25 6 -0.000003728 -0.000001916 -0.000001076 26 6 -0.000001229 0.000001603 0.000000542 27 6 -0.000001959 0.000000348 -0.000001340 28 6 0.000000509 -0.000001713 0.000000361 29 6 -0.000001592 0.000001697 0.000000828 30 6 0.000001897 0.000002693 -0.000000139 31 6 0.000002246 0.000002053 0.000003318 32 1 0.000006246 -0.000006326 -0.000001764 33 1 0.000005953 -0.000000647 0.000000275 34 1 -0.000000295 -0.000001154 0.000000017 35 1 -0.000000163 0.000005061 0.000001674 36 1 -0.000000103 0.000004470 0.000001287 37 1 -0.000000011 0.000001510 0.000000362 38 1 -0.000000720 -0.000001790 -0.000001055 39 1 -0.000004624 -0.000005581 -0.000002484 40 1 -0.000003740 -0.000002396 -0.000001259 41 1 -0.000001769 -0.000002671 -0.000001305 42 1 -0.000000191 0.000001187 0.000000313 43 1 0.000002559 0.000003992 0.000001782 44 1 0.000003597 0.000002060 0.000001125 45 1 0.000001896 0.000000573 0.000000952 46 1 -0.000005374 0.000001627 -0.000000147 47 1 -0.000005204 0.000004618 0.000001105 48 1 -0.000004394 0.000003966 0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007170 RMS 0.000002907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002761 RMS 0.000000648 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= -1.40D-09 DEPred=-1.65D-09 R= 8.51D-01 Trust test= 8.51D-01 RLast= 6.33D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00261 0.00350 0.00512 0.00790 Eigenvalues --- 0.01011 0.01171 0.01344 0.01680 0.01765 Eigenvalues --- 0.01845 0.01894 0.01930 0.02115 0.02123 Eigenvalues --- 0.02183 0.02192 0.02226 0.02228 0.02237 Eigenvalues --- 0.02253 0.02256 0.02262 0.02267 0.02282 Eigenvalues --- 0.02297 0.02304 0.02313 0.02318 0.02401 Eigenvalues --- 0.02488 0.02539 0.02736 0.03465 0.03929 Eigenvalues --- 0.04530 0.04751 0.04971 0.05391 0.05488 Eigenvalues --- 0.05648 0.05697 0.06007 0.06433 0.06892 Eigenvalues --- 0.07466 0.08259 0.08468 0.09651 0.12739 Eigenvalues --- 0.15638 0.15720 0.15866 0.15964 0.15979 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16037 0.16116 0.16259 0.16295 0.16944 Eigenvalues --- 0.19089 0.19649 0.21304 0.22038 0.22327 Eigenvalues --- 0.22523 0.22960 0.23177 0.23576 0.23906 Eigenvalues --- 0.24073 0.24651 0.24758 0.24990 0.25040 Eigenvalues --- 0.25059 0.25345 0.25788 0.25963 0.26517 Eigenvalues --- 0.29422 0.29920 0.30568 0.30968 0.31767 Eigenvalues --- 0.33524 0.34215 0.34643 0.34951 0.35023 Eigenvalues --- 0.35081 0.35120 0.35320 0.35833 0.35949 Eigenvalues --- 0.35972 0.35995 0.36028 0.36030 0.36200 Eigenvalues --- 0.36359 0.36440 0.36500 0.36852 0.38269 Eigenvalues --- 0.39011 0.40605 0.41237 0.42177 0.42924 Eigenvalues --- 0.43311 0.43944 0.46092 0.46137 0.46800 Eigenvalues --- 0.47260 0.47499 0.47790 0.47855 0.48401 Eigenvalues --- 0.48846 0.49778 0.50052 0.52352 0.53144 Eigenvalues --- 0.53586 0.53720 0.54537 0.56056 0.60183 Eigenvalues --- 0.64341 0.66964 1.28619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.47547882D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27086 -0.27086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27164 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65491 -0.00000 -0.00000 -0.00000 -0.00001 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 -0.00000 0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92498 0.00000 0.00000 0.00000 0.00001 2.92498 R19 2.05285 0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86645 -0.00000 0.00001 -0.00000 0.00000 2.86645 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83389 -0.00000 0.00000 -0.00000 -0.00000 2.83389 R25 2.05911 0.00000 -0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 -0.00000 0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 -0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 -0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 -0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R35 2.60988 0.00000 -0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 -0.00000 0.00000 -0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 0.00000 2.64317 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 0.00000 2.64082 R40 2.61222 0.00000 -0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62670 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61244 -0.00000 0.00000 -0.00000 0.00000 2.61244 R46 2.03736 0.00000 -0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 -0.00000 0.00000 0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 -0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 -0.00000 0.00001 0.00000 1.85462 A3 1.91576 0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 0.00000 -0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 -0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 -0.00000 0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92739 0.00000 -0.00000 0.00000 -0.00000 1.92738 A13 2.13890 -0.00000 0.00000 -0.00001 -0.00000 2.13890 A14 2.21682 0.00000 -0.00000 0.00001 0.00000 2.21683 A15 1.97148 -0.00000 0.00000 -0.00000 0.00000 1.97148 A16 1.87823 0.00000 -0.00000 0.00000 -0.00000 1.87823 A17 1.88539 0.00000 0.00001 0.00000 0.00001 1.88540 A18 1.93255 -0.00000 -0.00000 -0.00000 -0.00001 1.93254 A19 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A20 1.89854 -0.00000 -0.00000 -0.00000 -0.00001 1.89854 A21 1.91377 0.00000 0.00000 0.00001 0.00001 1.91378 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86725 0.00000 0.00000 -0.00000 0.00000 1.86726 A24 1.90085 0.00000 -0.00000 -0.00000 -0.00000 1.90085 A25 1.93952 -0.00000 -0.00000 -0.00001 -0.00001 1.93952 A26 1.91467 -0.00000 -0.00000 -0.00000 -0.00001 1.91467 A27 1.94178 0.00000 -0.00000 0.00000 -0.00000 1.94177 A28 1.91662 -0.00000 0.00000 -0.00001 -0.00000 1.91662 A29 1.87954 0.00000 -0.00000 0.00000 -0.00000 1.87954 A30 1.91611 0.00000 -0.00000 0.00001 0.00001 1.91612 A31 1.91171 -0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 0.00000 -0.00000 0.00000 -0.00000 1.91830 A34 1.92630 0.00000 0.00000 -0.00000 0.00000 1.92630 A35 1.92872 -0.00000 0.00000 -0.00001 -0.00001 1.92871 A36 1.89864 -0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A38 1.89417 0.00000 0.00000 -0.00000 0.00000 1.89417 A39 1.98582 0.00000 -0.00000 0.00000 0.00000 1.98582 A40 2.15075 -0.00000 0.00000 -0.00000 -0.00000 2.15075 A41 2.14658 0.00000 -0.00000 0.00000 0.00000 2.14658 A42 1.92941 0.00000 -0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24829 A45 1.98931 -0.00000 0.00000 -0.00000 0.00000 1.98932 A46 2.08559 0.00000 -0.00000 0.00000 0.00000 2.08560 A47 2.20825 -0.00000 -0.00000 -0.00000 -0.00000 2.20825 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 0.00000 2.07557 A51 2.10835 0.00000 -0.00000 -0.00000 -0.00000 2.10835 A52 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 -0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.994471D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902419 8.102964 6.706475 2 9 0 -1.699309 11.030192 3.033244 3 9 0 2.320438 9.171477 -0.074965 4 8 0 1.177593 8.315703 4.491201 5 7 0 1.079800 11.286343 4.981175 6 7 0 2.364922 11.070396 5.328595 7 7 0 2.160032 13.023977 4.212422 8 7 0 -0.480234 7.326236 6.511750 9 7 0 3.576376 4.014468 12.029081 10 6 0 2.968568 12.139676 4.847157 11 6 0 0.978656 12.447384 4.314465 12 6 0 0.046829 10.313720 5.240515 13 6 0 0.063531 9.133659 4.239030 14 6 0 -1.257822 8.318846 4.395566 15 6 0 -1.261678 7.089076 3.486902 16 6 0 -1.427505 7.895063 5.824027 17 6 0 -2.170416 7.374920 8.072076 18 6 0 -0.877049 7.027961 7.795448 19 6 0 2.820375 4.524853 11.313446 20 6 0 0.069213 6.385525 8.712598 21 6 0 -0.208759 6.272120 10.078868 22 6 0 0.686841 5.661085 10.934402 23 6 0 1.889672 5.153165 10.432816 24 6 0 2.180745 5.263775 9.070485 25 6 0 1.275243 5.874548 8.223219 26 6 0 0.192223 9.629937 2.811441 27 6 0 1.221016 9.172592 1.994449 28 6 0 1.316972 9.629021 0.693061 29 6 0 0.422657 10.533943 0.153015 30 6 0 -0.605876 11.000276 0.959950 31 6 0 -0.699075 10.542193 2.258775 32 1 0 4.029021 12.289204 4.965136 33 1 0 0.039570 12.822787 3.943451 34 1 0 0.993756 7.855547 5.327979 35 1 0 -2.085071 8.974377 4.124946 36 1 0 -2.727280 7.232187 8.981763 37 1 0 -1.126457 6.675039 10.482854 38 1 0 0.465428 5.580050 11.988509 39 1 0 3.109650 4.870313 8.684060 40 1 0 1.494058 5.954987 7.169035 41 1 0 1.937966 8.466355 2.381182 42 1 0 0.532948 10.865506 -0.868499 43 1 0 -1.330859 11.713155 0.596302 44 1 0 -0.907647 10.831462 5.208730 45 1 0 0.198676 9.920775 6.242957 46 1 0 -0.410837 6.452248 3.721472 47 1 0 -2.176866 6.517056 3.627479 48 1 0 -1.196976 7.386869 2.441912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848583 0.000000 3 F 8.626000 5.410560 0.000000 4 O 4.647494 4.215525 4.784173 0.000000 5 N 5.382251 3.403454 5.619288 3.012364 0.000000 6 N 6.200733 4.667786 5.727681 3.114372 1.348656 7 N 7.487662 4.501128 5.766210 4.817753 2.185693 8 N 2.551118 5.225460 7.391447 2.794647 4.523141 9 N 9.328490 12.568942 13.216658 9.004133 10.430054 10 C 7.363463 5.129358 5.784252 4.237578 2.076916 11 C 6.297495 3.289599 5.639064 4.140242 1.342666 12 C 3.966679 2.904200 5.893076 2.414989 1.442318 13 C 3.993429 2.856285 4.868841 1.404912 2.493517 14 C 2.844574 3.066305 5.789350 2.437294 3.822755 15 C 3.753085 3.991205 5.463958 2.909171 5.033132 16 C 1.731273 4.206112 7.104535 2.956333 4.300902 17 C 1.711941 6.242818 9.474686 4.991684 5.951202 18 C 2.538428 6.274754 8.761392 4.098522 5.466553 19 C 8.171746 11.459001 12.310034 7.975732 9.425762 20 C 3.975516 7.546898 9.489511 4.772242 6.242020 21 C 4.688372 8.631442 10.858334 6.109028 7.265623 22 C 6.059780 9.846284 11.670375 6.985891 8.199930 23 C 6.749153 10.108110 11.258146 6.768419 8.245735 24 C 6.283955 9.206229 9.946301 5.593784 7.362462 25 C 4.971842 7.897117 8.990107 4.460575 6.311621 26 C 5.203820 2.363854 3.615360 2.349416 2.870404 27 C 6.352165 3.613595 2.343333 2.640059 3.661750 28 C 7.502883 4.066656 1.343933 4.021206 4.603356 29 C 7.740389 3.611748 2.347310 4.930555 4.930424 30 C 6.833087 2.344151 3.602620 4.780944 4.369622 31 C 5.530514 1.355881 4.054956 3.669178 3.336109 32 H 8.282615 6.175037 6.167828 4.913650 3.115106 33 H 6.210179 2.658115 5.889151 4.680698 2.125938 34 H 4.140247 4.753607 5.716954 0.972491 3.449353 35 H 2.844593 2.359448 6.089878 3.348577 4.011823 36 H 2.442512 7.132071 10.548205 6.048735 6.850894 37 H 4.410675 8.648249 11.383358 6.625733 7.510004 38 H 6.753324 10.704527 12.722689 8.012529 9.057702 39 H 7.106747 9.643750 9.789964 5.760523 7.680956 40 H 4.914954 7.284233 7.968955 3.583842 5.777689 41 H 6.501503 4.497579 2.583823 2.247897 3.930489 42 H 8.764338 4.498188 2.587384 5.970213 5.890233 43 H 7.268940 2.557514 4.499189 5.745019 5.022007 44 H 3.696898 2.323566 6.410423 3.345462 2.051498 45 H 3.624372 3.890425 6.706673 2.569666 2.057486 46 H 4.224108 4.805350 5.409899 2.566721 5.213188 47 H 3.538607 4.577070 6.401546 3.903017 5.931649 48 H 4.648421 3.725025 4.678857 3.271223 5.180489 6 7 8 9 10 6 N 0.000000 7 N 2.259269 0.000000 8 N 4.849072 6.687463 0.000000 9 N 9.805624 12.011554 7.606894 0.000000 10 C 1.318912 1.355952 6.150959 10.861328 0.000000 11 C 2.201429 1.318530 5.760432 11.720816 2.082834 12 C 2.440056 3.587213 3.289208 9.910747 3.467767 13 C 3.199141 4.419343 2.954270 9.961480 4.224357 14 C 4.643904 5.818378 2.463362 10.008381 5.715335 15 C 5.691658 6.888942 3.133146 10.287313 6.727097 16 C 4.970986 6.463238 1.301480 8.865695 6.188414 17 C 6.461620 8.097009 2.300806 7.744427 7.714412 18 C 5.739079 7.616701 1.376340 6.843814 7.043494 19 C 8.880879 11.094850 6.465141 1.159381 9.991015 20 C 6.218503 8.288073 2.455721 5.377840 7.513864 21 C 7.225814 9.252779 3.729503 4.819499 8.479057 22 C 7.968794 10.078069 4.867714 3.501297 9.177852 23 C 7.828957 10.035740 5.070843 2.586438 9.009714 24 C 6.910319 9.155432 4.228673 3.501692 8.107723 25 C 6.046742 8.245221 2.849250 4.820757 7.315529 26 C 3.623756 4.165877 4.410387 11.311536 4.260402 27 C 4.003337 4.542501 5.168102 11.525962 4.471629 28 C 4.966280 4.962094 6.510753 12.850426 5.127151 29 C 5.553990 5.069273 7.179004 13.910084 5.576291 30 C 5.283523 4.724848 6.658591 13.741121 5.402339 31 C 4.369310 4.260339 5.336484 12.503981 4.764796 32 H 2.094473 2.144665 6.881601 10.889236 1.077422 33 H 3.224401 2.146900 6.089205 12.468877 3.140438 34 H 3.495047 5.414548 1.963193 8.144235 4.741818 35 H 5.064040 5.867521 3.314921 10.914579 6.006660 36 H 7.349015 8.954176 3.340513 7.705579 8.580274 37 H 7.620715 9.509382 4.075700 5.620151 8.853958 38 H 8.837785 10.897305 5.825662 3.482914 10.014655 39 H 7.089062 9.347703 4.861867 3.484173 8.221032 40 H 5.505727 7.691274 2.492022 5.632203 6.768728 41 H 3.956079 4.916775 4.920279 10.751075 4.542738 42 H 6.465453 5.755186 8.247487 14.918001 6.342278 43 H 6.038752 5.194314 7.413578 14.630760 6.061086 44 H 3.283469 3.900052 3.763927 10.634616 4.106970 45 H 2.617310 4.195218 2.695329 8.931548 3.813670 46 H 5.622720 7.073756 2.924777 9.531894 6.710766 47 H 6.652409 7.841611 3.442724 10.485688 7.718611 48 H 5.881193 6.795675 4.132914 11.228170 6.762111 11 12 13 14 15 11 C 0.000000 12 C 2.505673 0.000000 13 C 3.438592 1.547835 0.000000 14 C 4.696088 2.528947 1.560256 0.000000 15 C 5.866466 3.896880 2.549940 1.529058 0.000000 16 C 5.365819 2.892066 2.503902 1.499628 2.477755 17 C 7.054516 4.644401 4.772413 3.903915 4.683090 18 C 6.703061 4.263501 4.238722 3.656579 4.326112 19 C 10.730525 8.836517 8.881928 8.881618 9.192018 20 C 7.544323 5.242764 5.250246 4.912791 5.438213 21 C 8.530662 6.309478 6.508936 6.131031 6.725331 22 C 9.484861 7.380852 7.568044 7.321324 7.829505 23 C 9.563985 7.548999 7.585652 7.508438 7.869211 24 C 8.698792 6.687616 6.542289 6.558358 6.808700 25 C 7.653006 5.487419 5.288082 5.200186 5.508516 26 C 3.288703 2.527667 1.516860 2.516156 3.004338 27 C 4.020631 3.635633 2.525753 3.555120 3.568224 28 C 4.601325 4.770892 3.793467 4.696240 4.572341 29 C 4.613898 5.106114 4.334200 5.072466 5.081229 30 C 3.982165 4.384133 3.832066 4.406650 4.702451 31 C 3.266557 3.082101 2.546948 3.133902 3.707941 32 H 3.122998 4.453787 5.119550 6.636178 7.564258 33 H 1.077247 2.824508 3.701027 4.708834 5.897213 34 H 4.702384 2.635704 1.919557 2.480654 3.010652 35 H 4.635096 2.753784 2.157516 1.089632 2.153935 36 H 7.919339 5.584663 5.822177 4.936936 5.688758 37 H 8.706349 6.488353 6.815147 6.306698 7.009498 38 H 10.310900 8.253380 8.534875 8.253689 8.805532 39 H 9.002584 7.132289 6.871190 7.025551 7.144360 40 H 7.110937 4.981185 4.553602 4.566486 4.736912 41 H 4.528405 3.894219 2.722205 3.780550 3.654755 42 H 5.437289 6.153116 5.413548 6.115776 6.037518 43 H 4.438207 5.042336 4.676279 5.095201 5.453664 44 H 2.639897 1.086320 2.183126 2.664037 4.134668 45 H 3.272798 1.087361 2.157206 2.846123 4.212718 46 H 6.182555 4.174675 2.771797 2.157771 1.088349 47 H 6.752633 4.686295 3.498569 2.163572 1.088365 48 H 5.817959 4.236235 2.805315 2.165421 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424086 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715991 6.598285 5.684435 0.000000 20 C 3.586463 2.530832 1.466049 4.218460 0.000000 21 C 4.714123 3.015208 2.496380 3.708474 1.398864 22 C 5.964650 4.392500 3.763926 2.446766 2.417165 23 C 6.305760 5.195537 4.257384 1.427057 2.791403 24 C 5.521108 4.938254 3.753422 2.446632 2.417638 25 C 4.140465 3.761187 2.479054 3.709260 1.398249 26 C 3.835229 6.192047 5.723106 10.259295 6.735354 27 C 4.828292 7.188253 6.530919 10.535802 7.363961 28 C 6.071703 8.467155 7.875477 11.878776 8.740146 29 C 6.522819 8.911509 8.508110 12.900133 9.518444 30 C 5.828951 8.134699 7.910553 12.683264 9.047388 31 C 4.499880 6.781661 6.560201 11.427247 7.714920 32 H 7.058317 8.499193 7.730515 10.101832 8.035980 33 H 5.474608 7.183929 7.018410 11.441390 8.011491 34 H 2.471868 4.215810 3.205185 7.089137 3.804128 35 H 2.117590 4.259740 4.326712 9.774262 5.691190 36 H 3.478522 1.076104 2.207353 6.598703 2.934222 37 H 4.825325 2.718738 2.721931 4.570631 2.155748 38 H 6.851520 5.050513 4.634701 2.667382 3.396670 39 H 6.157490 5.875940 4.619399 2.667712 3.397195 40 H 3.756124 4.032377 2.676904 4.580453 2.144326 41 H 4.848294 7.103260 6.269574 9.803030 6.921627 42 H 7.580027 9.971272 9.580126 13.922499 10.586912 43 H 6.474277 8.684027 8.601435 13.555869 9.809082 44 H 3.044877 4.662726 4.599855 9.536195 5.744363 45 H 2.631250 3.929332 3.454820 7.854880 4.314381 46 H 2.745190 4.782802 4.140782 8.473113 5.014603 47 H 2.699123 4.526634 4.395738 9.381651 5.560630 48 H 3.427843 5.713710 5.375083 10.150584 6.475140 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398704 0.000000 24 C 2.782683 2.421526 1.397463 0.000000 25 C 2.409099 2.782498 2.404212 1.382330 0.000000 26 C 8.015685 9.054221 9.000454 7.886267 6.675568 27 C 8.707170 9.619708 9.370642 8.140652 7.048234 28 C 10.084146 11.001211 10.734249 9.485922 8.414338 29 C 10.820553 11.834393 11.695265 10.506513 9.357620 30 C 10.279486 11.387176 11.408403 10.317629 9.086626 31 C 8.923440 10.050496 10.127101 9.085948 7.826840 32 H 8.961826 9.525453 9.240963 8.344259 7.703648 33 H 8.978655 10.029074 10.215568 9.381352 8.253564 34 H 5.150167 6.028419 5.845074 4.704526 3.519375 35 H 6.802347 8.064124 8.377915 7.511598 6.139747 36 H 2.910037 4.235255 5.267270 5.288783 4.294038 37 H 1.080610 2.126040 3.378703 3.863164 3.393361 38 H 2.140145 1.080154 2.151949 3.399589 3.862634 39 H 3.862950 3.399905 2.150929 1.080278 2.141474 40 H 3.386338 3.862119 3.384036 2.136546 1.079655 41 H 8.287186 9.088037 8.706800 7.420392 6.425422 42 H 11.895132 12.900316 12.735434 11.527273 10.398077 43 H 10.990132 12.148044 12.254072 11.213279 9.952434 44 H 6.707778 7.877722 8.207261 7.446506 6.198641 45 H 5.309698 6.355542 6.568447 5.797513 4.631672 46 H 6.363157 7.338746 7.212634 6.061411 4.841728 47 H 6.749359 7.894594 8.044224 7.084193 5.783658 48 H 7.780895 8.868454 8.852761 7.736570 6.467031 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398457 1.382442 0.000000 29 C 2.817367 2.425188 1.382148 0.000000 30 C 2.437788 2.783550 2.376744 1.387980 0.000000 31 C 1.389987 2.373273 2.711050 2.385913 1.380389 32 H 5.141120 5.140344 5.716853 6.264448 6.259802 33 H 3.391024 4.303295 4.732540 4.444431 3.555198 34 H 3.181804 3.591473 4.973143 5.854931 5.614965 35 H 2.709450 3.938085 4.876504 4.949463 4.038500 36 H 7.235024 8.256922 9.529080 9.938335 9.113086 37 H 8.325918 9.154311 10.513630 11.135371 10.472077 38 H 10.034680 10.646995 12.029399 12.830503 12.335140 39 H 8.102657 8.174805 9.471804 10.586566 10.537716 40 H 5.847106 6.099497 7.447692 8.446258 8.271481 41 H 2.141650 1.078124 2.141771 3.396442 3.861579 42 H 3.896753 3.396450 2.140575 1.079625 2.158311 43 H 3.400943 3.862815 3.371051 2.159134 1.079831 44 H 2.898339 4.196981 5.175525 5.236266 4.262827 45 H 3.443825 4.433370 5.668955 6.124830 5.451861 46 H 3.359992 3.611900 4.716830 5.485329 5.324341 47 H 3.996064 4.611318 5.522865 5.913104 5.448209 48 H 2.664166 3.039032 3.795479 4.215013 3.949977 31 32 33 34 35 31 C 0.000000 32 H 5.721130 0.000000 33 H 2.929990 4.152622 0.000000 34 H 4.416306 5.385332 5.244127 0.000000 35 H 2.803858 7.005434 4.399693 3.489735 0.000000 36 H 7.763267 9.346353 8.018407 5.252126 5.199647 37 H 9.097967 9.409730 9.050868 5.697512 6.828535 38 H 10.983927 10.346000 10.833354 7.058305 8.936561 39 H 9.378747 8.349586 9.754005 4.965068 8.038283 40 H 7.068446 7.169764 7.725710 2.692938 5.585101 41 H 3.358285 5.065916 5.002309 3.154082 4.414026 42 H 3.376723 6.948435 5.218164 6.904241 5.946838 43 H 2.129347 6.938793 3.783221 6.532514 4.530018 44 H 2.971432 5.153158 2.542347 3.533500 2.451464 45 H 4.131080 4.681220 3.706038 2.394682 3.255325 46 H 4.353184 7.438353 6.390298 2.554016 3.054012 47 H 4.500993 8.580212 6.691388 3.838763 2.508850 48 H 3.199611 7.596749 5.773463 3.653540 2.478205 36 37 38 39 40 36 H 0.000000 37 H 2.264139 0.000000 38 H 4.686520 2.449509 0.000000 39 H 6.303715 4.943409 4.291272 0.000000 40 H 4.768324 4.285670 4.942266 2.466163 0.000000 41 H 8.176513 8.845145 10.139026 7.350553 5.424717 42 H 10.993533 12.213389 13.901197 11.568627 9.467781 43 H 9.609631 11.098121 13.062312 11.487142 9.183543 44 H 5.522828 6.718640 8.684934 7.984478 5.778493 45 H 4.826053 5.501592 7.205860 6.319804 4.273535 46 H 5.800420 6.802796 8.358976 6.286782 3.970085 47 H 5.429799 6.937181 8.818533 7.498535 5.131687 48 H 6.718289 8.072696 9.857267 7.990275 5.624735 41 42 43 44 45 41 H 0.000000 42 H 4.276732 0.000000 43 H 4.940924 2.517524 0.000000 44 H 4.656852 6.245733 4.714974 0.000000 45 H 4.478144 7.181717 6.118563 1.767181 0.000000 46 H 3.371925 6.437035 6.187913 4.651480 4.331290 47 H 4.720685 6.816592 6.074801 4.767113 4.906039 48 H 3.316149 5.104153 4.705417 4.427664 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767011 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389255 0.0704095 0.0657388 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5946987257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5548481674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000045 -0.000007 0.000000 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3444. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3444. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2797 2206. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000000 0.000005903 0.000001868 2 9 0.000002801 0.000003427 0.000001895 3 9 -0.000001565 -0.000002594 -0.000001756 4 8 -0.000002117 -0.000001675 -0.000000763 5 7 0.000006163 0.000000033 -0.000002913 6 7 0.000003844 -0.000002594 0.000000850 7 7 0.000008599 -0.000002505 -0.000002041 8 7 -0.000001981 0.000001377 0.000000476 9 7 -0.000003804 -0.000007051 -0.000002914 10 6 0.000006113 -0.000006397 -0.000001124 11 6 0.000004713 0.000000904 0.000004964 12 6 0.000002440 -0.000001388 -0.000000196 13 6 0.000001592 0.000001952 -0.000000385 14 6 -0.000003289 0.000000948 0.000000430 15 6 -0.000002594 0.000003865 0.000001302 16 6 0.000000897 0.000003146 0.000000043 17 6 -0.000000463 0.000003545 0.000000827 18 6 -0.000000537 0.000001694 0.000000680 19 6 -0.000002194 -0.000006348 -0.000002724 20 6 -0.000001235 -0.000000468 -0.000000038 21 6 -0.000001061 0.000000105 -0.000001160 22 6 -0.000000064 -0.000002534 -0.000000775 23 6 -0.000003916 -0.000003258 -0.000001813 24 6 -0.000002702 -0.000004553 -0.000001223 25 6 -0.000003889 -0.000001742 -0.000000937 26 6 -0.000000290 0.000000860 0.000001004 27 6 -0.000001166 -0.000000271 -0.000001213 28 6 -0.000002074 -0.000000663 0.000002080 29 6 -0.000000521 0.000001258 -0.000000127 30 6 0.000001972 0.000002529 0.000000186 31 6 0.000001831 0.000002810 0.000003140 32 1 0.000006210 -0.000006071 -0.000001756 33 1 0.000006216 0.000000005 0.000000790 34 1 -0.000000653 -0.000001161 -0.000000473 35 1 -0.000000444 0.000004895 0.000001811 36 1 0.000000146 0.000004439 0.000001526 37 1 0.000000035 0.000001604 0.000000488 38 1 -0.000000704 -0.000001792 -0.000000919 39 1 -0.000004534 -0.000005556 -0.000002499 40 1 -0.000003602 -0.000002259 -0.000001385 41 1 -0.000001845 -0.000002397 -0.000001430 42 1 -0.000000274 0.000001151 0.000000519 43 1 0.000002359 0.000004056 0.000001881 44 1 0.000003685 0.000002520 0.000000990 45 1 0.000002717 0.000000510 0.000000719 46 1 -0.000005364 0.000001538 -0.000000122 47 1 -0.000005299 0.000004529 0.000001035 48 1 -0.000004151 0.000003674 0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008599 RMS 0.000002816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002038 RMS 0.000000478 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= -4.99D-10 DEPred=-5.99D-10 R= 8.32D-01 Trust test= 8.32D-01 RLast= 2.73D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00262 0.00357 0.00487 0.00769 Eigenvalues --- 0.00944 0.01126 0.01330 0.01680 0.01769 Eigenvalues --- 0.01842 0.01874 0.01930 0.02118 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02229 0.02238 Eigenvalues --- 0.02249 0.02257 0.02262 0.02271 0.02282 Eigenvalues --- 0.02298 0.02307 0.02316 0.02321 0.02483 Eigenvalues --- 0.02505 0.02610 0.02667 0.03764 0.04572 Eigenvalues --- 0.04683 0.04976 0.05384 0.05480 0.05614 Eigenvalues --- 0.05677 0.05698 0.05975 0.06498 0.06903 Eigenvalues --- 0.07511 0.08305 0.08583 0.09693 0.12735 Eigenvalues --- 0.15587 0.15781 0.15843 0.15949 0.15979 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16020 Eigenvalues --- 0.16041 0.16072 0.16145 0.16271 0.16946 Eigenvalues --- 0.19078 0.19561 0.21375 0.22036 0.22402 Eigenvalues --- 0.22711 0.22996 0.23419 0.23616 0.23909 Eigenvalues --- 0.24095 0.24638 0.24801 0.24991 0.25031 Eigenvalues --- 0.25059 0.25340 0.25823 0.25983 0.26375 Eigenvalues --- 0.29540 0.29933 0.30433 0.31018 0.32235 Eigenvalues --- 0.33410 0.34259 0.34702 0.34969 0.35026 Eigenvalues --- 0.35086 0.35157 0.35333 0.35833 0.35950 Eigenvalues --- 0.35975 0.35994 0.36031 0.36044 0.36190 Eigenvalues --- 0.36355 0.36425 0.36493 0.36943 0.38405 Eigenvalues --- 0.39390 0.40343 0.41335 0.42183 0.42921 Eigenvalues --- 0.43362 0.43807 0.46101 0.46200 0.46826 Eigenvalues --- 0.47256 0.47468 0.47699 0.47856 0.48344 Eigenvalues --- 0.48848 0.49635 0.50058 0.52460 0.52872 Eigenvalues --- 0.53331 0.53756 0.54575 0.56287 0.60224 Eigenvalues --- 0.64159 0.67320 1.28628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.37775227D-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= 1.92767002D-03 Quartic linear search produced a step of -0.15986. Iteration 1 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 -0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92498 0.00000 -0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86645 -0.00000 -0.00000 -0.00000 -0.00000 2.86645 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83389 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 -0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R34 2.64231 -0.00000 -0.00000 -0.00000 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1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 0.00000 -0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13890 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 -0.00000 0.00001 0.00000 2.21683 A15 1.97148 0.00000 -0.00000 0.00000 0.00000 1.97148 A16 1.87823 -0.00000 0.00000 -0.00000 -0.00000 1.87822 A17 1.88540 -0.00000 -0.00000 0.00000 0.00000 1.88541 A18 1.93254 -0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89597 -0.00000 -0.00000 0.00000 0.00000 1.89598 A20 1.89854 0.00000 0.00000 -0.00000 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3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00001 0.00001 3.12256 D122 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01620 0.00000 -0.00000 0.00001 0.00001 -0.01619 D124 -3.13687 -0.00000 -0.00000 -0.00000 -0.00001 -3.13688 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.140977D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902428 8.102930 6.706453 2 9 0 -1.699304 11.030181 3.033272 3 9 0 2.320442 9.171510 -0.074966 4 8 0 1.177589 8.315669 4.491184 5 7 0 1.079814 11.286322 4.981174 6 7 0 2.364945 11.070361 5.328547 7 7 0 2.160029 13.023968 4.212425 8 7 0 -0.480232 7.326229 6.511742 9 7 0 3.576379 4.014523 12.029116 10 6 0 2.968582 12.139644 4.847107 11 6 0 0.978650 12.447388 4.314508 12 6 0 0.046845 10.313695 5.240519 13 6 0 0.063536 9.133639 4.239028 14 6 0 -1.257828 8.318837 4.395557 15 6 0 -1.261703 7.089079 3.486878 16 6 0 -1.427507 7.895047 5.824014 17 6 0 -2.170426 7.374888 8.072055 18 6 0 -0.877051 7.027950 7.795438 19 6 0 2.820376 4.524891 11.313471 20 6 0 0.069213 6.385529 8.712598 21 6 0 -0.208764 6.272130 10.078866 22 6 0 0.686837 5.661106 10.934409 23 6 0 1.889673 5.153191 10.432832 24 6 0 2.180752 5.263796 9.070503 25 6 0 1.275250 5.874559 8.223228 26 6 0 0.192228 9.629932 2.811447 27 6 0 1.221020 9.172598 1.994448 28 6 0 1.316976 9.629045 0.693066 29 6 0 0.422659 10.533973 0.153033 30 6 0 -0.605871 11.000297 0.959975 31 6 0 -0.699068 10.542198 2.258796 32 1 0 4.029041 12.289159 4.965046 33 1 0 0.039553 12.822798 3.943531 34 1 0 0.993764 7.855519 5.327969 35 1 0 -2.085070 8.974382 4.124948 36 1 0 -2.727296 7.232143 8.981737 37 1 0 -1.126467 6.675044 10.482845 38 1 0 0.465419 5.580075 11.988516 39 1 0 3.109661 4.870338 8.684085 40 1 0 1.494068 5.954993 7.169045 41 1 0 1.937970 8.466352 2.381168 42 1 0 0.532947 10.865548 -0.868478 43 1 0 -1.330855 11.713180 0.596338 44 1 0 -0.907631 10.831438 5.208742 45 1 0 0.198697 9.920749 6.242960 46 1 0 -0.410869 6.452235 3.721434 47 1 0 -2.176898 6.517069 3.627452 48 1 0 -1.197005 7.386888 2.441894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848563 0.000000 3 F 8.626000 5.410560 0.000000 4 O 4.647496 4.215519 4.784173 0.000000 5 N 5.382270 3.403444 5.619265 3.012380 0.000000 6 N 6.200766 4.667765 5.727615 3.114373 1.348655 7 N 7.487675 4.501116 5.766186 4.817778 2.185693 8 N 2.551119 5.225432 7.391451 2.794640 4.523131 9 N 9.328492 12.568910 13.216683 9.004136 10.430024 10 C 7.363491 5.129335 5.784178 4.237585 2.076916 11 C 6.297499 3.289603 5.639084 4.140277 1.342666 12 C 3.966694 2.904192 5.893065 2.414994 1.442320 13 C 3.993431 2.856278 4.868840 1.404910 2.493521 14 C 2.844568 3.066285 5.789356 2.437296 3.822758 15 C 3.753070 3.991183 5.463974 2.909175 5.033137 16 C 1.731273 4.206089 7.104537 2.956330 4.300905 17 C 1.711941 6.242793 9.474688 4.991684 5.951212 18 C 2.538429 6.274725 8.761396 4.098519 5.466546 19 C 8.171748 11.458971 12.310057 7.975735 9.425736 20 C 3.975517 7.546866 9.489521 4.772239 6.242004 21 C 4.688371 8.631405 10.858342 6.109027 7.265606 22 C 6.059780 9.846248 11.670387 6.985892 8.199908 23 C 6.749155 10.108079 11.258165 6.768420 8.245711 24 C 6.283959 9.206204 9.946323 5.593784 7.362438 25 C 4.971845 7.897092 8.990125 4.460572 6.311600 26 C 5.203817 2.363852 3.615359 2.349414 2.870392 27 C 6.352166 3.613594 2.343332 2.640058 3.661735 28 C 7.502881 4.066656 1.343933 4.021205 4.603334 29 C 7.740381 3.611749 2.347311 4.930553 4.930399 30 C 6.833076 2.344152 3.602620 4.780941 4.369598 31 C 5.530505 1.355881 4.054957 3.669173 3.336088 32 H 8.282650 6.175008 6.167720 4.913649 3.115106 33 H 6.210164 2.658133 5.889201 4.680733 2.125936 34 H 4.140259 4.753602 5.716959 0.972491 3.449359 35 H 2.844586 2.359424 6.089883 3.348579 4.011818 36 H 2.442510 7.132047 10.548207 6.048737 6.850909 37 H 4.410672 8.648208 11.383361 6.625732 7.509990 38 H 6.753323 10.704488 12.722700 8.012530 9.057680 39 H 7.106750 9.643729 9.789991 5.760523 7.680930 40 H 4.914957 7.284214 7.968975 3.583836 5.777669 41 H 6.501509 4.497579 2.583821 2.247899 3.930482 42 H 8.764328 4.498188 2.587386 5.970212 5.890207 43 H 7.268924 2.557517 4.499189 5.745016 5.021984 44 H 3.696905 2.323557 6.410413 3.345464 2.051498 45 H 3.624399 3.890417 6.706665 2.569675 2.057489 46 H 4.224097 4.805332 5.409914 2.566730 5.213202 47 H 3.538587 4.577043 6.401564 3.903022 5.931654 48 H 4.648403 3.724999 4.678877 3.271226 5.180486 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849073 6.687456 0.000000 9 N 9.805613 12.011529 7.606900 0.000000 10 C 1.318912 1.355953 6.150959 10.861320 0.000000 11 C 2.201429 1.318530 5.760420 11.720776 2.082834 12 C 2.440057 3.587214 3.289190 9.910713 3.467767 13 C 3.199129 4.419350 2.954258 9.961470 4.224348 14 C 4.643903 5.818380 2.463364 10.008392 5.715330 15 C 5.691654 6.888947 3.133167 10.287359 6.727090 16 C 4.970996 6.463240 1.301481 8.865700 6.188421 17 C 6.461652 8.097018 2.300804 7.744427 7.714441 18 C 5.739091 7.616697 1.376340 6.843816 7.043505 19 C 8.880873 11.094829 6.465147 1.159381 9.991011 20 C 6.218507 8.288060 2.455723 5.377841 7.513867 21 C 7.225824 9.252764 3.729504 4.819499 8.479066 22 C 7.968800 10.078051 4.867717 3.501296 9.177857 23 C 7.828954 10.035721 5.070848 2.586439 9.009711 24 C 6.910308 9.155415 4.228679 3.501693 8.107714 25 C 6.046733 8.245207 2.849255 4.820758 7.315522 26 C 3.623717 4.165869 4.410378 11.311531 4.260365 27 C 4.003285 4.542490 5.168102 11.525972 4.471577 28 C 4.966217 4.962069 6.510753 12.850439 5.127081 29 C 5.553930 5.069241 7.178998 13.910088 5.576221 30 C 5.283472 4.724816 6.658579 13.741111 5.402280 31 C 4.369268 4.260315 5.336468 12.503965 4.764750 32 H 2.094473 2.144665 6.881605 10.889242 1.077422 33 H 3.224399 2.146904 6.089183 12.468822 3.140440 34 H 3.495046 5.414562 1.963194 8.144232 4.741820 35 H 5.064032 5.867510 3.314920 10.914581 6.006647 36 H 7.349056 8.954190 3.340512 7.705577 8.580312 37 H 7.620732 9.509367 4.075699 5.620150 8.853972 38 H 8.837795 10.897286 5.825664 3.482912 10.014664 39 H 7.089043 9.347686 4.861874 3.484175 8.221016 40 H 5.505710 7.691262 2.492027 5.632206 6.768714 41 H 3.956035 4.916775 4.920286 10.751096 4.542696 42 H 6.465391 5.755150 8.247481 14.918008 6.342204 43 H 6.038705 5.194278 7.413562 14.630745 6.061029 44 H 3.283472 3.900049 3.763903 10.634575 4.106971 45 H 2.617325 4.195220 2.695314 8.931509 3.813681 46 H 5.622726 7.073774 2.924806 9.531955 6.710771 47 H 6.652408 7.841612 3.442752 10.485748 7.718606 48 H 5.881176 6.795670 4.132929 11.228218 6.762090 11 12 13 14 15 11 C 0.000000 12 C 2.505674 0.000000 13 C 3.438614 1.547836 0.000000 14 C 4.696098 2.528951 1.560258 0.000000 15 C 5.866484 3.896884 2.549944 1.529058 0.000000 16 C 5.365819 2.892066 2.503898 1.499626 2.477757 17 C 7.054509 4.644403 4.772410 3.903910 4.683088 18 C 6.703044 4.263486 4.238712 3.656579 4.326127 19 C 10.730489 8.836485 8.881918 8.881628 9.192061 20 C 7.544296 5.242740 5.250235 4.912795 5.438241 21 C 8.530627 6.309452 6.508924 6.131032 6.725354 22 C 9.484823 7.380824 7.568033 7.321328 7.829535 23 C 9.563951 7.548969 7.585641 7.508446 7.869251 24 C 8.698765 6.687586 6.542281 6.558370 6.808745 25 C 7.652983 5.487392 5.288072 5.200197 5.508557 26 C 3.288725 2.527660 1.516858 2.516156 3.004340 27 C 4.020656 3.635625 2.525753 3.555126 3.568237 28 C 4.601344 4.770881 3.793466 4.696243 4.572352 29 C 4.613910 5.106102 4.334197 5.072463 5.081230 30 C 3.982170 4.384121 3.832063 4.406642 4.702444 31 C 3.266564 3.082089 2.546944 3.133894 3.707935 32 H 3.122999 4.453788 5.119535 6.636170 7.564244 33 H 1.077247 2.824504 3.701052 4.708841 5.897231 34 H 4.702403 2.635704 1.919559 2.480670 3.010678 35 H 4.635093 2.753784 2.157519 1.089632 2.153935 36 H 7.919333 5.584669 5.822175 4.936931 5.688752 37 H 8.706311 6.488330 6.815134 6.306694 7.009512 38 H 10.310857 8.253352 8.534863 8.253691 8.805559 39 H 9.002561 7.132260 6.871182 7.025566 7.144410 40 H 7.110923 4.981160 4.553593 4.566500 4.736958 41 H 4.528437 3.894216 2.722208 3.780561 3.654775 42 H 5.437298 6.153104 5.413545 6.115773 6.037518 43 H 4.438206 5.042325 4.676275 5.095190 5.453652 44 H 2.639888 1.086320 2.183125 2.664033 4.134663 45 H 3.272791 1.087361 2.157210 2.846134 4.212732 46 H 6.182585 4.174685 2.771803 2.157773 1.088349 47 H 6.752646 4.686299 3.498573 2.163573 1.088365 48 H 5.817974 4.236233 2.805315 2.165417 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424084 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598285 5.684437 0.000000 20 C 3.586465 2.530832 1.466050 4.218461 0.000000 21 C 4.714123 3.015208 2.496381 3.708474 1.398864 22 C 5.964652 4.392501 3.763927 2.446766 2.417166 23 C 6.305764 5.195537 4.257385 1.427058 2.791404 24 C 5.521114 4.938254 3.753424 2.446632 2.417639 25 C 4.140471 3.761187 2.479055 3.709261 1.398248 26 C 3.835223 6.192041 5.723097 10.259290 6.735345 27 C 4.828293 7.188253 6.530919 10.535811 7.363963 28 C 6.071702 8.467153 7.875476 11.878788 8.740148 29 C 6.522812 8.911500 8.508102 12.900136 9.518438 30 C 5.828940 8.134686 7.910539 12.683254 9.047374 31 C 4.499868 6.781647 6.560184 11.427231 7.714902 32 H 7.058326 8.499233 7.730535 10.101843 8.035996 33 H 5.474597 7.183902 7.018376 11.441339 8.011448 34 H 2.471878 4.215817 3.205186 7.089134 3.804126 35 H 2.117588 4.259733 4.326708 9.774264 5.691189 36 H 3.478520 1.076104 2.207353 6.598701 2.934221 37 H 4.825322 2.718738 2.721931 4.570631 2.155747 38 H 6.851521 5.050514 4.634703 2.667381 3.396671 39 H 6.157497 5.875940 4.619400 2.667713 3.397196 40 H 3.756131 4.032375 2.676903 4.580454 2.144325 41 H 4.848300 7.103267 6.269582 9.803050 6.921638 42 H 7.580021 9.971262 9.580119 13.922505 10.586909 43 H 6.474263 8.684009 8.601416 13.555854 9.809064 44 H 3.044868 4.662719 4.599831 9.536157 5.744331 45 H 2.631259 3.929344 3.454809 7.854843 4.314355 46 H 2.745196 4.782806 4.140807 8.473171 5.014643 47 H 2.699129 4.526632 4.395761 9.381707 5.560668 48 H 3.427842 5.713704 5.375095 10.150629 6.475165 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782683 2.421525 1.397463 0.000000 25 C 2.409098 2.782498 2.404212 1.382331 0.000000 26 C 8.015674 9.054211 9.000447 7.886264 6.675564 27 C 8.707171 9.619711 9.370649 8.140661 7.048242 28 C 10.084146 11.001214 10.734258 9.485934 8.414348 29 C 10.820544 11.834386 11.695265 10.506518 9.357623 30 C 10.279467 11.387159 11.408392 10.317624 9.086620 31 C 8.923417 10.050475 10.127085 9.085936 7.826828 32 H 8.961852 9.525477 9.240976 8.344260 7.703649 33 H 8.978599 10.029017 10.215520 9.381315 8.253531 34 H 5.150167 6.028418 5.845071 4.704522 3.519370 35 H 6.802340 8.064119 8.377916 7.511604 6.139752 36 H 2.910038 4.235255 5.267269 5.288781 4.294036 37 H 1.080610 2.126041 3.378704 3.863164 3.393360 38 H 2.140146 1.080154 2.151948 3.399588 3.862633 39 H 3.862950 3.399904 2.150929 1.080278 2.141474 40 H 3.386336 3.862119 3.384036 2.136546 1.079655 41 H 8.287197 9.088051 8.706817 7.420411 6.425438 42 H 11.895124 12.900312 12.735437 11.527282 10.398082 43 H 10.990108 12.148020 12.254056 11.213269 9.952424 44 H 6.707743 7.877685 8.207223 7.446471 6.198608 45 H 5.309672 6.355512 6.568412 5.797478 4.631639 46 H 6.363193 7.338791 7.212688 6.061470 4.841783 47 H 6.749392 7.894636 8.044276 7.084251 5.783711 48 H 7.780916 8.868483 8.852801 7.736615 6.467072 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398456 1.382442 0.000000 29 C 2.817366 2.425187 1.382149 0.000000 30 C 2.437788 2.783550 2.376744 1.387980 0.000000 31 C 1.389986 2.373273 2.711050 2.385913 1.380390 32 H 5.141071 5.140271 5.716757 6.264355 6.259726 33 H 3.391064 4.303342 4.732588 4.444477 3.555234 34 H 3.181806 3.591477 4.973146 5.854934 5.614965 35 H 2.709451 3.938090 4.876507 4.949459 4.038492 36 H 7.235019 8.256923 9.529078 9.938325 9.113072 37 H 8.325904 9.154308 10.513625 11.135356 10.472053 38 H 10.034669 10.646997 12.029401 12.830495 12.335120 39 H 8.102656 8.174818 9.471821 10.586577 10.537716 40 H 5.847104 6.099507 7.447705 8.446265 8.271480 41 H 2.141652 1.078125 2.141769 3.396441 3.861579 42 H 3.896752 3.396449 2.140576 1.079625 2.158310 43 H 3.400943 3.862814 3.371051 2.159134 1.079831 44 H 2.898333 4.196975 5.175515 5.236254 4.262816 45 H 3.443821 4.433366 5.668947 6.124820 5.451851 46 H 3.359995 3.611914 4.716840 5.485330 5.324336 47 H 3.996066 4.611332 5.522877 5.913105 5.448201 48 H 2.664167 3.039048 3.795493 4.215013 3.949968 31 32 33 34 35 31 C 0.000000 32 H 5.721073 0.000000 33 H 2.930022 4.152623 0.000000 34 H 4.416305 5.385330 5.244144 0.000000 35 H 2.803850 7.005417 4.399687 3.489747 0.000000 36 H 7.763253 9.346406 8.018378 5.252133 5.199639 37 H 9.097941 9.409764 9.050806 5.697512 6.828523 38 H 10.983904 10.346030 10.833290 7.058305 8.936554 39 H 9.378740 8.349576 9.753975 4.965062 8.038292 40 H 7.068439 7.169753 7.725690 2.692928 5.585111 41 H 3.358285 5.065852 5.002358 3.154089 4.414036 42 H 3.376723 6.948334 5.218208 6.904244 5.946833 43 H 2.129348 6.938721 3.783249 6.532514 4.530006 44 H 2.971421 5.153161 2.542328 3.533498 2.451455 45 H 4.131070 4.681236 3.706020 2.394684 3.255331 46 H 4.353179 7.438350 6.390327 2.554047 3.054013 47 H 4.500985 8.580202 6.691396 3.838791 2.508849 48 H 3.199601 7.596717 5.773483 3.653562 2.478199 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686520 2.449511 0.000000 39 H 6.303712 4.943408 4.291271 0.000000 40 H 4.768320 4.285668 4.942265 2.466164 0.000000 41 H 8.176520 8.845152 10.139039 7.350574 5.424733 42 H 10.993523 12.213374 13.901190 11.568642 9.467792 43 H 9.609613 11.098091 13.062285 11.487138 9.183539 44 H 5.522824 6.718605 8.684895 7.984445 5.778465 45 H 4.826068 5.501571 7.205831 6.319767 4.273504 46 H 5.800420 6.802823 8.359018 6.286847 3.970145 47 H 5.429792 6.937203 8.818571 7.498598 5.131745 48 H 6.718280 8.072707 9.857293 7.990329 5.624780 41 42 43 44 45 41 H 0.000000 42 H 4.276732 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656850 6.245721 4.714962 0.000000 45 H 4.478144 7.181707 6.118552 1.767179 0.000000 46 H 3.371947 6.437035 6.187903 4.651481 4.331310 47 H 4.720706 6.816591 6.074785 4.767106 4.906055 48 H 3.316172 5.104152 4.705401 4.427653 4.776666 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389261 0.0704097 0.0657388 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5961661708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5563155812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000058 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2788 849. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000006 0.000005305 0.000002102 2 9 0.000002922 0.000004255 0.000001636 3 9 -0.000001573 -0.000002560 -0.000001907 4 8 -0.000001423 -0.000001840 -0.000000492 5 7 0.000004836 0.000000667 -0.000000470 6 7 0.000004581 -0.000004125 -0.000001122 7 7 0.000007964 -0.000002421 -0.000000580 8 7 -0.000002217 0.000001972 0.000000361 9 7 -0.000004168 -0.000007153 -0.000003247 10 6 0.000005675 -0.000005133 -0.000000679 11 6 0.000005455 -0.000001265 0.000001683 12 6 0.000002492 -0.000001106 0.000000674 13 6 0.000000632 0.000002252 -0.000000419 14 6 -0.000001939 0.000001751 0.000000753 15 6 -0.000003155 0.000004165 0.000001377 16 6 0.000001135 0.000002527 0.000000823 17 6 -0.000000577 0.000004072 0.000001570 18 6 -0.000000873 0.000000999 0.000000353 19 6 -0.000001896 -0.000005904 -0.000002560 20 6 -0.000001577 -0.000000458 -0.000000258 21 6 -0.000000937 0.000000038 -0.000000627 22 6 -0.000000720 -0.000002276 -0.000001165 23 6 -0.000003657 -0.000003565 -0.000001642 24 6 -0.000003230 -0.000004234 -0.000001668 25 6 -0.000003368 -0.000002110 -0.000000983 26 6 0.000000374 0.000000619 0.000000536 27 6 -0.000000869 -0.000000701 -0.000000695 28 6 -0.000002673 -0.000000326 0.000001416 29 6 0.000000265 0.000001189 -0.000000185 30 6 0.000001618 0.000002566 0.000000883 31 6 0.000001154 0.000002550 0.000001892 32 1 0.000006277 -0.000006054 -0.000001582 33 1 0.000006544 0.000000611 0.000001113 34 1 -0.000001314 -0.000000818 -0.000000792 35 1 -0.000000161 0.000004480 0.000001884 36 1 0.000000150 0.000004494 0.000001866 37 1 0.000000063 0.000001573 0.000000554 38 1 -0.000000806 -0.000001739 -0.000000805 39 1 -0.000004374 -0.000005589 -0.000002634 40 1 -0.000003397 -0.000002311 -0.000001478 41 1 -0.000002083 -0.000002087 -0.000001328 42 1 -0.000000206 0.000001127 0.000000508 43 1 0.000002296 0.000004098 0.000001858 44 1 0.000003853 0.000002468 0.000001057 45 1 0.000002951 0.000000287 0.000000571 46 1 -0.000005043 0.000001600 -0.000000019 47 1 -0.000005046 0.000004720 0.000001107 48 1 -0.000003950 0.000003392 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007964 RMS 0.000002728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001263 RMS 0.000000253 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= -2.76D-10 DEPred=-2.14D-10 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.47D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00259 0.00349 0.00405 0.00709 Eigenvalues --- 0.00866 0.01112 0.01318 0.01680 0.01776 Eigenvalues --- 0.01836 0.01880 0.01932 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02239 Eigenvalues --- 0.02251 0.02257 0.02262 0.02272 0.02282 Eigenvalues --- 0.02297 0.02306 0.02314 0.02320 0.02474 Eigenvalues --- 0.02544 0.02641 0.02690 0.03827 0.04602 Eigenvalues --- 0.04783 0.04997 0.05373 0.05502 0.05607 Eigenvalues --- 0.05697 0.05973 0.06036 0.06589 0.07191 Eigenvalues --- 0.07545 0.08283 0.08750 0.09613 0.12753 Eigenvalues --- 0.15324 0.15689 0.15885 0.15972 0.15989 Eigenvalues --- 0.15993 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16044 0.16102 0.16143 0.16428 0.17013 Eigenvalues --- 0.18993 0.19681 0.20780 0.22031 0.22350 Eigenvalues --- 0.22710 0.23003 0.23260 0.23578 0.23941 Eigenvalues --- 0.24151 0.24529 0.24845 0.24991 0.25056 Eigenvalues --- 0.25160 0.25355 0.25786 0.26251 0.26545 Eigenvalues --- 0.29481 0.29932 0.30986 0.31180 0.32153 Eigenvalues --- 0.33505 0.34252 0.34705 0.34948 0.35022 Eigenvalues --- 0.35057 0.35136 0.35365 0.35833 0.35948 Eigenvalues --- 0.35958 0.35996 0.36032 0.36039 0.36202 Eigenvalues --- 0.36382 0.36460 0.36581 0.36927 0.38348 Eigenvalues --- 0.39392 0.40602 0.41401 0.42189 0.42925 Eigenvalues --- 0.43477 0.43832 0.46103 0.46191 0.46880 Eigenvalues --- 0.47018 0.47335 0.47598 0.47871 0.48291 Eigenvalues --- 0.48851 0.49282 0.50063 0.52652 0.52810 Eigenvalues --- 0.53705 0.53967 0.54958 0.56991 0.60238 Eigenvalues --- 0.64671 0.67629 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.50736860D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10995490D-03 Quartic linear search produced a step of 0.20777. Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 -0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 -0.00000 -0.00000 2.65489 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 -0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86645 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 -0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R34 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 -0.00000 -0.00000 -0.00000 2.64317 R38 2.04120 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 -0.00000 -0.00000 -0.00000 2.62669 R45 2.61244 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 -0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 -0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 -0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 -0.00000 0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 -0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97148 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 -0.00000 -0.00000 -0.00000 1.89853 A21 1.91378 0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92784 -0.00000 0.00000 -0.00001 -0.00001 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 -0.00000 0.00000 -0.00000 1.93951 A26 1.91467 0.00000 -0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 -0.00000 -0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 0.00000 0.00000 0.00000 0.00000 1.91613 A31 1.91171 -0.00000 -0.00000 0.00000 0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89865 -0.00000 -0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15074 -0.00000 -0.00000 -0.00000 -0.00000 2.15074 A41 2.14659 0.00000 0.00000 0.00000 0.00001 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10536 0.00000 -0.00000 0.00000 0.00000 2.10536 A44 2.24829 -0.00000 -0.00000 -0.00000 -0.00000 2.24829 A45 1.98931 0.00000 -0.00000 0.00000 0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 -0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 -0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 0.00000 2.09508 A59 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 -0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 -0.00000 -0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 -0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 -0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 -0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 -0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 0.00000 -0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 -0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 -0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 -0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14139 -0.00000 -0.00000 -0.00001 -0.00001 3.14138 A85 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 D1 0.00051 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D2 3.13298 0.00000 -0.00000 0.00000 0.00000 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24167 -0.00000 -0.00000 -0.00001 -0.00002 1.24165 D6 -0.85332 0.00000 -0.00001 -0.00001 -0.00001 -0.85333 D7 -2.93641 -0.00000 -0.00001 -0.00001 -0.00001 -2.93643 D8 0.00643 0.00000 -0.00000 0.00001 0.00000 0.00644 D9 3.07614 0.00000 -0.00000 0.00000 0.00000 3.07614 D10 -0.00819 0.00000 0.00001 -0.00000 0.00000 -0.00819 D11 -3.13735 -0.00000 -0.00000 -0.00001 -0.00001 -3.13737 D12 -3.07209 0.00000 0.00000 -0.00000 0.00000 -3.07209 D13 0.08193 -0.00000 -0.00000 -0.00001 -0.00001 0.08192 D14 -1.34938 0.00000 0.00001 0.00003 0.00004 -1.34934 D15 2.79525 0.00000 0.00001 0.00003 0.00004 2.79529 D16 0.74816 0.00000 0.00001 0.00004 0.00004 0.74820 D17 1.70608 0.00000 0.00001 0.00003 0.00004 1.70612 D18 -0.43247 0.00000 0.00001 0.00003 0.00004 -0.43243 D19 -2.47956 0.00000 0.00001 0.00003 0.00004 -2.47952 D20 -0.00284 -0.00000 0.00000 -0.00001 -0.00000 -0.00285 D21 3.13053 -0.00000 0.00000 -0.00001 -0.00000 3.13052 D22 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D24 0.00591 -0.00000 -0.00000 -0.00000 -0.00000 0.00591 D25 3.13438 0.00000 0.00000 0.00001 0.00001 3.13439 D26 -0.00623 0.00000 -0.00000 0.00000 0.00000 -0.00623 D27 -3.13874 0.00000 -0.00000 0.00000 0.00000 -3.13873 D28 0.01059 -0.00000 0.00000 -0.00001 -0.00001 0.01058 D29 -3.13852 -0.00000 0.00000 -0.00000 -0.00000 -3.13853 D30 1.24908 0.00000 0.00000 0.00001 0.00001 1.24909 D31 -2.92274 -0.00000 0.00000 0.00001 0.00001 -2.92273 D32 -0.81162 0.00000 0.00000 0.00001 0.00001 -0.81161 D33 -2.92619 0.00000 0.00000 0.00001 0.00001 -2.92618 D34 -0.81482 -0.00000 0.00000 0.00000 0.00000 -0.81481 D35 1.29631 0.00000 0.00000 0.00001 0.00001 1.29631 D36 -0.84240 0.00000 0.00000 0.00001 0.00001 -0.84239 D37 1.26897 -0.00000 0.00000 0.00000 0.00001 1.26898 D38 -2.90309 0.00000 0.00000 0.00001 0.00001 -2.90308 D39 -0.98014 -0.00000 0.00000 0.00000 0.00000 -0.98013 D40 1.14480 0.00000 0.00000 0.00001 0.00001 1.14481 D41 -3.07525 -0.00000 -0.00000 0.00000 0.00000 -3.07525 D42 -3.08288 0.00000 -0.00000 0.00001 0.00001 -3.08287 D43 -0.95794 0.00000 -0.00000 0.00001 0.00001 -0.95793 D44 1.10519 0.00000 -0.00000 0.00001 0.00001 1.10520 D45 1.07403 -0.00000 0.00000 0.00001 0.00001 1.07404 D46 -3.08421 0.00000 0.00000 0.00001 0.00001 -3.08420 D47 -1.02108 -0.00000 0.00000 0.00001 0.00001 -1.02108 D48 0.08499 -0.00000 -0.00000 -0.00000 -0.00001 0.08498 D49 -3.06320 -0.00000 -0.00000 -0.00000 -0.00000 -3.06320 D50 2.17363 -0.00000 -0.00000 -0.00000 -0.00000 2.17362 D51 -0.97457 0.00000 -0.00000 0.00000 0.00000 -0.97456 D52 -2.00658 0.00000 -0.00000 -0.00000 -0.00000 -2.00658 D53 1.12841 0.00000 -0.00000 0.00000 0.00000 1.12841 D54 1.02037 -0.00000 -0.00000 0.00002 0.00002 1.02039 D55 3.11454 0.00000 0.00000 0.00002 0.00002 3.11456 D56 -1.07337 -0.00000 -0.00000 0.00002 0.00002 -1.07335 D57 -1.10486 0.00000 0.00000 0.00002 0.00002 -1.10484 D58 0.98931 0.00000 0.00000 0.00002 0.00002 0.98933 D59 3.08459 0.00000 -0.00000 0.00002 0.00002 3.08461 D60 3.09633 0.00000 -0.00000 0.00002 0.00002 3.09635 D61 -1.09269 0.00000 0.00000 0.00002 0.00002 -1.09267 D62 1.00258 0.00000 -0.00000 0.00002 0.00002 1.00260 D63 2.29971 0.00000 0.00000 -0.00001 -0.00000 2.29971 D64 -0.85182 0.00000 0.00001 -0.00000 0.00000 -0.85182 D65 -1.84327 -0.00000 0.00001 -0.00001 -0.00000 -1.84327 D66 1.28838 0.00000 0.00001 -0.00000 0.00000 1.28838 D67 0.24758 0.00000 0.00001 -0.00000 0.00000 0.24758 D68 -2.90396 0.00000 0.00001 -0.00000 0.00000 -2.90395 D69 -0.01002 0.00000 -0.00000 0.00001 0.00000 -0.01002 D70 3.13972 0.00000 -0.00000 0.00000 -0.00000 3.13972 D71 3.11447 0.00000 -0.00000 0.00000 0.00000 3.11447 D72 -0.01898 -0.00000 -0.00000 -0.00000 -0.00000 -0.01899 D73 2.94921 -0.00000 -0.00000 -0.00001 -0.00001 2.94920 D74 -0.19128 -0.00000 -0.00000 -0.00001 -0.00001 -0.19129 D75 -0.20093 -0.00000 -0.00000 -0.00001 -0.00001 -0.20094 D76 2.94177 -0.00000 -0.00000 -0.00001 -0.00001 2.94176 D77 3.13764 -0.00000 -0.00000 -0.00000 -0.00000 3.13764 D78 -0.01776 -0.00000 -0.00000 -0.00000 -0.00000 -0.01777 D79 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D80 3.12274 -0.00000 -0.00000 -0.00000 -0.00000 3.12273 D81 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D82 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D83 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D84 3.13700 0.00000 -0.00000 0.00000 0.00000 3.13700 D85 0.00448 0.00000 -0.00000 0.00000 0.00000 0.00448 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12347 0.00000 -0.00000 0.00000 0.00000 -3.12347 D88 0.01085 0.00000 0.00000 0.00000 0.00000 0.01085 D89 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D90 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D91 0.00362 0.00000 -0.00000 0.00000 0.00000 0.00362 D92 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D93 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D94 0.00344 0.00000 0.00000 -0.00000 0.00000 0.00344 D95 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D97 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D98 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.00941 0.00000 0.00000 0.00000 0.00000 -0.00941 D103 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02874 0.00000 -0.00000 -0.00000 -0.00000 0.02873 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11924 0.00000 -0.00000 0.00000 -0.00000 -3.11925 D108 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D109 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12257 D122 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 -0.00000 -0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.896343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902420 8.102924 6.706444 2 9 0 -1.699301 11.030177 3.033285 3 9 0 2.320443 9.171540 -0.074977 4 8 0 1.177591 8.315649 4.491168 5 7 0 1.079816 11.286312 4.981169 6 7 0 2.364959 11.070337 5.328489 7 7 0 2.160007 13.023983 4.212439 8 7 0 -0.480225 7.326222 6.511740 9 7 0 3.576360 4.014531 12.029149 10 6 0 2.968580 12.139636 4.847065 11 6 0 0.978630 12.447401 4.314548 12 6 0 0.046856 10.313676 5.240519 13 6 0 0.063542 9.133627 4.239019 14 6 0 -1.257823 8.318824 4.395549 15 6 0 -1.261699 7.089069 3.486869 16 6 0 -1.427498 7.895036 5.824007 17 6 0 -2.170421 7.374887 8.072050 18 6 0 -0.877046 7.027946 7.795436 19 6 0 2.820365 4.524897 11.313493 20 6 0 0.069214 6.385528 8.712602 21 6 0 -0.208762 6.272148 10.078872 22 6 0 0.686836 5.661126 10.934420 23 6 0 1.889666 5.153195 10.432848 24 6 0 2.180745 5.263783 9.070517 25 6 0 1.275246 5.874544 8.223237 26 6 0 0.192232 9.629932 2.811443 27 6 0 1.221023 9.172606 1.994438 28 6 0 1.316976 9.629066 0.693062 29 6 0 0.422657 10.533998 0.153037 30 6 0 -0.605871 11.000314 0.959986 31 6 0 -0.699064 10.542203 2.258804 32 1 0 4.029043 12.289149 4.964973 33 1 0 0.039519 12.822817 3.943609 34 1 0 0.993770 7.855505 5.327956 35 1 0 -2.085066 8.974369 4.124943 36 1 0 -2.727293 7.232146 8.981731 37 1 0 -1.126460 6.675077 10.482847 38 1 0 0.465419 5.580109 11.988528 39 1 0 3.109650 4.870313 8.684102 40 1 0 1.494062 5.954967 7.169052 41 1 0 1.937974 8.466356 2.381148 42 1 0 0.532942 10.865583 -0.868471 43 1 0 -1.330856 11.713199 0.596357 44 1 0 -0.907623 10.831416 5.208752 45 1 0 0.198716 9.920726 6.242957 46 1 0 -0.410878 6.452212 3.721433 47 1 0 -2.176905 6.517070 3.627427 48 1 0 -1.196984 7.386882 2.441886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848546 0.000000 3 F 8.626002 5.410560 0.000000 4 O 4.647493 4.215518 4.784176 0.000000 5 N 5.382261 3.403432 5.619255 3.012391 0.000000 6 N 6.200772 4.667739 5.727552 3.114363 1.348654 7 N 7.487659 4.501102 5.766194 4.817804 2.185693 8 N 2.551119 5.225426 7.391466 2.794643 4.523128 9 N 9.328491 12.568908 13.216729 9.004158 10.430031 10 C 7.363489 5.129309 5.784131 4.237591 2.076915 11 C 6.297475 3.289600 5.639118 4.140308 1.342665 12 C 3.966685 2.904190 5.893061 2.414995 1.442321 13 C 3.993428 2.856276 4.868840 1.404909 2.493522 14 C 2.844564 3.066285 5.789362 2.437292 3.822760 15 C 3.753069 3.991186 5.463989 2.909167 5.033138 16 C 1.731273 4.206081 7.104544 2.956326 4.300902 17 C 1.711941 6.242776 9.474697 4.991687 5.951205 18 C 2.538429 6.274714 8.761411 4.098524 5.466543 19 C 8.171747 11.458966 12.310096 7.975753 9.425740 20 C 3.975516 7.546857 9.489543 4.772250 6.242002 21 C 4.688369 8.631387 10.858360 6.109035 7.265594 22 C 6.059779 9.846233 11.670411 6.985902 8.199900 23 C 6.749154 10.108073 11.258199 6.768436 8.245713 24 C 6.283958 9.206205 9.946363 5.593804 7.362450 25 C 4.971844 7.897093 8.990159 4.460591 6.311611 26 C 5.203811 2.363852 3.615359 2.349414 2.870386 27 C 6.352165 3.613594 2.343331 2.640061 3.661729 28 C 7.502878 4.066655 1.343934 4.021207 4.603322 29 C 7.740375 3.611749 2.347312 4.930556 4.930385 30 C 6.833065 2.344152 3.602620 4.780942 4.369583 31 C 5.530494 1.355880 4.054957 3.669173 3.336074 32 H 8.282655 6.174978 6.167649 4.913651 3.115105 33 H 6.210124 2.658146 5.889267 4.680768 2.125934 34 H 4.140259 4.753597 5.716966 0.972490 3.449363 35 H 2.844579 2.359423 6.089886 3.348576 4.011818 36 H 2.442511 7.132028 10.548215 6.048740 6.850901 37 H 4.410670 8.648180 11.383370 6.625734 7.509967 38 H 6.753322 10.704468 12.722721 8.012539 9.057666 39 H 7.106750 9.643737 9.790039 5.760546 7.680949 40 H 4.914956 7.284223 7.969015 3.583858 5.777688 41 H 6.501514 4.497580 2.583818 2.247906 3.930483 42 H 8.764321 4.498188 2.587388 5.970215 5.890193 43 H 7.268911 2.557516 4.499189 5.745016 5.021967 44 H 3.696886 2.323557 6.410412 3.345463 2.051497 45 H 3.624400 3.890417 6.706660 2.569675 2.057491 46 H 4.224088 4.805345 5.409953 2.566734 5.213217 47 H 3.538595 4.577035 6.401573 3.903021 5.931655 48 H 4.648406 3.725006 4.678878 3.271203 5.180476 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849077 6.687456 0.000000 9 N 9.805647 12.011545 7.606903 0.000000 10 C 1.318912 1.355954 6.150963 10.861355 0.000000 11 C 2.201429 1.318531 5.760415 11.720775 2.082834 12 C 2.440057 3.587215 3.289179 9.910708 3.467767 13 C 3.199110 4.419359 2.954260 9.961483 4.224341 14 C 4.643893 5.818385 2.463367 10.008401 5.715326 15 C 5.691635 6.888957 3.133175 10.287378 6.727081 16 C 4.970996 6.463237 1.301481 8.865703 6.188420 17 C 6.461668 8.097004 2.300805 7.744425 7.714447 18 C 5.739107 7.616693 1.376340 6.843816 7.043515 19 C 8.880903 11.094841 6.465149 1.159381 9.991041 20 C 6.218528 8.288061 2.455724 5.377842 7.513884 21 C 7.225842 9.252749 3.729503 4.819498 8.479075 22 C 7.968822 10.078041 4.867718 3.501293 9.177872 23 C 7.828981 10.035729 5.070850 2.586439 9.009738 24 C 6.910338 9.155438 4.228682 3.501696 8.107748 25 C 6.046759 8.245227 2.849258 4.820761 7.315551 26 C 3.623677 4.165875 4.410382 11.311549 4.260338 27 C 4.003233 4.542502 5.168113 11.526004 4.471544 28 C 4.966157 4.962074 6.510763 12.850474 5.127036 29 C 5.553873 5.069236 7.179006 13.910116 5.576172 30 C 5.283423 4.724804 6.658581 13.741127 5.402235 31 C 4.369226 4.260306 5.336468 12.503975 4.764714 32 H 2.094474 2.144664 6.881614 10.889297 1.077422 33 H 3.224399 2.146906 6.089169 12.468804 3.140441 34 H 3.495040 5.414577 1.963197 8.144251 4.741825 35 H 5.064022 5.867509 3.314921 10.914586 6.006639 36 H 7.349075 8.954173 3.340513 7.705571 8.580320 37 H 7.620743 9.509337 4.075697 5.620148 8.853971 38 H 8.837814 10.897267 5.825664 3.482906 10.014674 39 H 7.089076 9.347722 4.861877 3.484181 8.221058 40 H 5.505737 7.691296 2.492030 5.632210 6.768749 41 H 3.955989 4.916796 4.920303 10.751138 4.542673 42 H 6.465333 5.755144 8.247490 14.918039 6.342152 43 H 6.038659 5.194260 7.413562 14.630755 6.060984 44 H 3.283475 3.900043 3.763884 10.634558 4.106970 45 H 2.617339 4.195219 2.695302 8.931497 3.813688 46 H 5.622720 7.073804 2.924810 9.531972 6.710780 47 H 6.652397 7.841617 3.442777 10.485785 7.718600 48 H 5.881135 6.795671 4.132932 11.228231 6.762062 11 12 13 14 15 11 C 0.000000 12 C 2.505674 0.000000 13 C 3.438632 1.547836 0.000000 14 C 4.696107 2.528951 1.560260 0.000000 15 C 5.866502 3.896883 2.549944 1.529056 0.000000 16 C 5.365812 2.892058 2.503896 1.499626 2.477759 17 C 7.054484 4.644391 4.772409 3.903910 4.683093 18 C 6.703029 4.263475 4.238714 3.656581 4.326135 19 C 10.730484 8.836478 8.881928 8.881635 9.192076 20 C 7.544284 5.242729 5.250240 4.912799 5.438252 21 C 8.530597 6.309434 6.508924 6.131033 6.725365 22 C 9.484797 7.380807 7.568035 7.321331 7.829548 23 C 9.563944 7.548960 7.585649 7.508453 7.869265 24 C 8.698775 6.687585 6.542293 6.558379 6.808760 25 C 7.652991 5.487390 5.288084 5.200205 5.508570 26 C 3.288750 2.527657 1.516857 2.516159 3.004347 27 C 4.020690 3.635623 2.525753 3.555131 3.568247 28 C 4.601375 4.770877 3.793464 4.696247 4.572364 29 C 4.613934 5.106099 4.334196 5.072467 5.081243 30 C 3.982184 4.384117 3.832061 4.406646 4.702455 31 C 3.266576 3.082085 2.546941 3.133897 3.707943 32 H 3.122998 4.453788 5.119523 6.636164 7.564230 33 H 1.077247 2.824502 3.701076 4.708853 5.897258 34 H 4.702418 2.635697 1.919558 2.480668 3.010676 35 H 4.635097 2.753787 2.157520 1.089632 2.153933 36 H 7.919302 5.584657 5.822174 4.936930 5.688756 37 H 8.706265 6.488304 6.815127 6.306691 7.009522 38 H 10.310822 8.253331 8.534862 8.253693 8.805572 39 H 9.002583 7.132263 6.871199 7.025576 7.144425 40 H 7.110947 4.981165 4.553610 4.566509 4.736970 41 H 4.528476 3.894217 2.722211 3.780568 3.654785 42 H 5.437322 6.153100 5.413545 6.115777 6.037531 43 H 4.438212 5.042321 4.676274 5.095192 5.453662 44 H 2.639878 1.086320 2.183124 2.664030 4.134660 45 H 3.272783 1.087361 2.157212 2.846140 4.212733 46 H 6.182621 4.174691 2.771814 2.157774 1.088349 47 H 6.752656 4.686299 3.498574 2.163572 1.088366 48 H 5.817990 4.236226 2.805304 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222920 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586466 2.530831 1.466050 4.218461 0.000000 21 C 4.714123 3.015207 2.496380 3.708475 1.398864 22 C 5.964653 4.392500 3.763927 2.446765 2.417166 23 C 6.305766 5.195536 4.257386 1.427058 2.791404 24 C 5.521117 4.938253 3.753424 2.446632 2.417639 25 C 4.140473 3.761185 2.479055 3.709262 1.398247 26 C 3.835223 6.192039 5.723100 10.259304 6.735352 27 C 4.828297 7.188259 6.530929 10.535838 7.363979 28 C 6.071705 8.467157 7.875486 11.878816 8.740164 29 C 6.522814 8.911499 8.508107 12.900158 9.518449 30 C 5.828939 8.134679 7.910538 12.683265 9.047377 31 C 4.499865 6.781638 6.560181 11.427237 7.714902 32 H 7.058329 8.499250 7.730555 10.101891 8.036025 33 H 5.474583 7.183857 7.018346 11.441318 8.011420 34 H 2.471875 4.215822 3.205193 7.089150 3.804137 35 H 2.117587 4.259728 4.326706 9.774267 5.691189 36 H 3.478521 1.076104 2.207353 6.598698 2.934219 37 H 4.825320 2.718737 2.721930 4.570632 2.155747 38 H 6.851521 5.050513 4.634703 2.667380 3.396671 39 H 6.157500 5.875938 4.619400 2.667713 3.397195 40 H 3.756132 4.032372 2.676901 4.580455 2.144323 41 H 4.848308 7.103280 6.269600 9.803086 6.921663 42 H 7.580022 9.971261 9.580125 13.922530 10.586920 43 H 6.474260 8.683998 8.601412 13.555860 9.809063 44 H 3.044854 4.662695 4.599810 9.536138 5.744309 45 H 2.631257 3.929337 3.454798 7.854830 4.314341 46 H 2.745191 4.782802 4.140807 8.473184 5.014648 47 H 2.699142 4.526652 4.395785 9.381742 5.560698 48 H 3.427842 5.713709 5.375099 10.150638 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015674 9.054215 9.000459 7.886282 6.675580 27 C 8.707182 9.619726 9.370673 8.140691 7.048269 28 C 10.084156 11.001229 10.734283 9.485965 8.414375 29 C 10.820548 11.834395 11.695284 10.506545 9.357646 30 C 10.279461 11.387157 11.408401 10.317641 9.086635 31 C 8.923409 10.050470 10.127089 9.085948 7.826839 32 H 8.961877 9.525510 9.241018 8.344307 7.703689 33 H 8.978549 10.028971 10.215496 9.381312 8.253528 34 H 5.150175 6.028428 5.845085 4.704539 3.519387 35 H 6.802336 8.064118 8.377919 7.511610 6.139757 36 H 2.910036 4.235253 5.267265 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287218 9.088076 8.706850 7.420449 6.425473 42 H 11.895128 12.900321 12.735458 11.527311 10.398107 43 H 10.990097 12.148013 12.254060 11.213282 9.952435 44 H 6.707712 7.877656 8.207204 7.446460 6.198597 45 H 5.309652 6.355492 6.568398 5.797469 4.631632 46 H 6.363199 7.338799 7.212700 6.061482 4.841792 47 H 6.749423 7.894669 8.044309 7.084283 5.783741 48 H 7.780923 8.868491 8.852809 7.736623 6.467078 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398456 1.382441 0.000000 29 C 2.817367 2.425187 1.382149 0.000000 30 C 2.437788 2.783549 2.376744 1.387980 0.000000 31 C 1.389985 2.373272 2.711049 2.385913 1.380391 32 H 5.141036 5.140223 5.716692 6.264288 6.259668 33 H 3.391112 4.303401 4.732653 4.444539 3.555286 34 H 3.181807 3.591482 4.973151 5.854937 5.614966 35 H 2.709452 3.938092 4.876508 4.949460 4.038493 36 H 7.235016 8.256928 9.529081 9.938323 9.113063 37 H 8.325897 9.154312 10.513626 11.135350 10.472038 38 H 10.034669 10.647009 12.029412 12.830499 12.335113 39 H 8.102680 8.174855 9.471860 10.586611 10.537740 40 H 5.847126 6.099540 7.447739 8.446296 8.271502 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862814 3.371050 2.159133 1.079831 44 H 2.898333 4.196975 5.175514 5.236254 4.262815 45 H 3.443819 4.433363 5.668942 6.124817 5.451849 46 H 3.360018 3.611947 4.716876 5.485363 5.324363 47 H 3.996066 4.611338 5.522882 5.913106 5.448198 48 H 2.664163 3.039042 3.795494 4.215022 3.949979 31 32 33 34 35 31 C 0.000000 32 H 5.721029 0.000000 33 H 2.930063 4.152624 0.000000 34 H 4.416303 5.385335 5.244158 0.000000 35 H 2.803851 7.005408 4.399692 3.489746 0.000000 36 H 7.763243 9.346427 8.018324 5.252138 5.199634 37 H 9.097924 9.409779 9.050737 5.697516 6.828515 38 H 10.983894 10.346059 10.833232 7.058314 8.936551 39 H 9.378758 8.349630 9.753988 4.965081 8.038300 40 H 7.068457 7.169794 7.725707 2.692949 5.585118 41 H 3.358286 5.065813 5.002416 3.154099 4.414040 42 H 3.376723 6.948261 5.218270 6.904248 5.946834 43 H 2.129348 6.938663 3.783290 6.532513 4.530005 44 H 2.971420 5.153162 2.542310 3.533490 2.451456 45 H 4.131068 4.681246 3.706005 2.394676 3.255339 46 H 4.353202 7.438355 6.390369 2.554053 3.054014 47 H 4.500982 8.580193 6.691409 3.838800 2.508840 48 H 3.199609 7.596680 5.773517 3.653548 2.478202 36 37 38 39 40 36 H 0.000000 37 H 2.264142 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768316 4.285666 4.942264 2.466165 0.000000 41 H 8.176533 8.845167 10.139063 7.350618 5.424773 42 H 10.993520 12.213369 13.901195 11.568679 9.467823 43 H 9.609598 11.098070 13.062273 11.487159 9.183558 44 H 5.522799 6.718566 8.684862 7.984440 5.778462 45 H 4.826062 5.501545 7.205808 6.319762 4.273503 46 H 5.800415 6.802826 8.359026 6.286860 3.970155 47 H 5.429811 6.937232 8.818605 7.498629 5.131771 48 H 6.718286 8.072713 9.857301 7.990336 5.624785 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940923 2.517522 0.000000 44 H 4.656852 6.245721 4.714961 0.000000 45 H 4.478145 7.181704 6.118549 1.767179 0.000000 46 H 3.371980 6.437069 6.187927 4.651483 4.331314 47 H 4.720716 6.816592 6.074779 4.767101 4.906063 48 H 3.316160 5.104162 4.705414 4.427650 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389272 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5963381552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5564875639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000025 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000208 0.000005290 0.000002190 2 9 0.000002881 0.000004336 0.000001805 3 9 -0.000002097 -0.000002404 -0.000001566 4 8 -0.000000501 -0.000001872 -0.000000761 5 7 0.000004097 -0.000000766 -0.000000075 6 7 0.000004699 -0.000003540 -0.000000648 7 7 0.000007518 -0.000002842 0.000000286 8 7 -0.000001871 0.000001236 0.000000071 9 7 -0.000003898 -0.000007205 -0.000003405 10 6 0.000005878 -0.000004454 -0.000001347 11 6 0.000005842 -0.000001549 0.000000469 12 6 0.000002868 -0.000000023 0.000000680 13 6 -0.000000232 0.000001708 0.000000158 14 6 -0.000001050 0.000003015 0.000000785 15 6 -0.000003889 0.000003634 0.000001155 16 6 -0.000000046 0.000002544 0.000001418 17 6 -0.000000606 0.000003895 0.000001282 18 6 -0.000000921 0.000001714 0.000000589 19 6 -0.000002584 -0.000005692 -0.000002378 20 6 -0.000001653 -0.000000241 -0.000000330 21 6 -0.000000897 -0.000000096 -0.000000085 22 6 -0.000001491 -0.000001886 -0.000001135 23 6 -0.000002839 -0.000003891 -0.000001755 24 6 -0.000003473 -0.000003999 -0.000002109 25 6 -0.000002747 -0.000002487 -0.000001206 26 6 0.000000530 0.000000600 0.000000499 27 6 -0.000000826 -0.000000993 -0.000000288 28 6 -0.000002143 -0.000000214 0.000000155 29 6 0.000000429 0.000001027 0.000000130 30 6 0.000001396 0.000002634 0.000001300 31 6 0.000000912 0.000002720 0.000001041 32 1 0.000006294 -0.000006302 -0.000001631 33 1 0.000006667 0.000001110 0.000001278 34 1 -0.000001241 -0.000001053 -0.000000612 35 1 -0.000000198 0.000004442 0.000001885 36 1 0.000000184 0.000004501 0.000001805 37 1 0.000000114 0.000001428 0.000000581 38 1 -0.000000894 -0.000001724 -0.000000701 39 1 -0.000004211 -0.000005632 -0.000002737 40 1 -0.000003297 -0.000002384 -0.000001469 41 1 -0.000002164 -0.000002036 -0.000001082 42 1 -0.000000101 0.000001096 0.000000479 43 1 0.000002325 0.000004067 0.000001894 44 1 0.000003850 0.000002354 0.000001151 45 1 0.000002987 0.000000101 0.000000461 46 1 -0.000004767 0.000001655 0.000000024 47 1 -0.000004754 0.000004881 0.000001169 48 1 -0.000003874 0.000003297 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007518 RMS 0.000002691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000703 RMS 0.000000150 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 21 DE= -1.01D-10 DEPred=-8.90D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.31D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00208 0.00255 0.00353 0.00374 0.00679 Eigenvalues --- 0.00865 0.01112 0.01331 0.01679 0.01767 Eigenvalues --- 0.01837 0.01877 0.01936 0.02111 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02240 Eigenvalues --- 0.02252 0.02257 0.02262 0.02271 0.02282 Eigenvalues --- 0.02297 0.02308 0.02314 0.02321 0.02520 Eigenvalues --- 0.02548 0.02658 0.02705 0.03803 0.04635 Eigenvalues --- 0.04791 0.04975 0.05364 0.05513 0.05621 Eigenvalues --- 0.05696 0.06002 0.06005 0.06590 0.06970 Eigenvalues --- 0.07543 0.08301 0.08573 0.09612 0.12761 Eigenvalues --- 0.15377 0.15673 0.15880 0.15975 0.15984 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16047 0.16117 0.16292 0.16402 0.17019 Eigenvalues --- 0.19061 0.19766 0.20480 0.22033 0.22289 Eigenvalues --- 0.22717 0.23020 0.23148 0.23585 0.23948 Eigenvalues --- 0.24212 0.24527 0.24845 0.24992 0.25072 Eigenvalues --- 0.25165 0.25424 0.25804 0.26178 0.26468 Eigenvalues --- 0.29405 0.30000 0.30983 0.31331 0.32293 Eigenvalues --- 0.33569 0.34243 0.34702 0.34941 0.35032 Eigenvalues --- 0.35078 0.35130 0.35344 0.35834 0.35948 Eigenvalues --- 0.35962 0.35996 0.36034 0.36038 0.36209 Eigenvalues --- 0.36386 0.36467 0.36579 0.36959 0.38409 Eigenvalues --- 0.39154 0.40991 0.41422 0.42194 0.42928 Eigenvalues --- 0.43491 0.44162 0.46109 0.46211 0.46812 Eigenvalues --- 0.47204 0.47453 0.47672 0.47873 0.48316 Eigenvalues --- 0.48858 0.49567 0.50121 0.52617 0.52870 Eigenvalues --- 0.53746 0.53973 0.54899 0.56667 0.60172 Eigenvalues --- 0.64895 0.67225 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.87395439D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07928408D-03 Quartic linear search produced a step of 0.32226. Iteration 1 RMS(Cart)= 0.00003487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65489 0.00000 -0.00000 0.00000 0.00000 2.65489 R6 1.83774 -0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 -0.00000 0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64317 0.00000 -0.00000 0.00000 -0.00000 2.64317 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 -0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 -0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 0.00000 -0.00000 2.15034 A12 1.92738 0.00000 -0.00000 0.00000 -0.00000 1.92738 A13 2.13889 0.00000 -0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97148 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 -0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 -0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 -0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 -0.00000 0.00000 0.00000 1.87954 A30 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 0.00000 1.91830 A34 1.92631 -0.00000 -0.00000 0.00000 0.00000 1.92631 A35 1.92870 0.00000 -0.00000 0.00000 0.00000 1.92870 A36 1.89865 0.00000 -0.00000 0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 0.00000 0.00000 1.98582 A40 2.15074 -0.00000 -0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14659 A42 1.92941 -0.00000 -0.00000 0.00000 0.00000 1.92941 A43 2.10536 0.00000 0.00000 -0.00000 0.00000 2.10536 A44 2.24829 -0.00000 -0.00000 -0.00000 -0.00000 2.24829 A45 1.98931 0.00000 0.00000 -0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 -0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 -0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 -0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 0.00000 -0.00000 0.00000 0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 -0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 -0.00000 0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 0.00000 -0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 -0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 0.00000 -0.00000 0.00000 0.00000 2.13474 A68 2.04485 0.00000 -0.00000 0.00000 0.00000 2.04485 A69 2.08940 -0.00000 -0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 0.00000 2.09037 A71 2.10342 0.00000 -0.00000 0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 -0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 -0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 0.00000 -0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 -0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 -0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 -0.00000 0.00000 -0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 -0.00001 -0.00001 3.13298 D3 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24165 -0.00000 -0.00000 -0.00001 -0.00001 1.24164 D6 -0.85333 0.00000 -0.00000 -0.00001 -0.00002 -0.85335 D7 -2.93643 -0.00000 -0.00000 -0.00001 -0.00002 -2.93644 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D9 3.07614 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.021526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102879 6.706427 2 9 0 -1.699283 11.030193 3.033305 3 9 0 2.320433 9.171541 -0.074983 4 8 0 1.177584 8.315620 4.491153 5 7 0 1.079834 11.286294 4.981165 6 7 0 2.364988 11.070298 5.328429 7 7 0 2.160008 13.023980 4.212448 8 7 0 -0.480228 7.326225 6.511741 9 7 0 3.576370 4.014586 12.029170 10 6 0 2.968600 12.139604 4.847009 11 6 0 0.978630 12.447403 4.314583 12 6 0 0.046875 10.313658 5.240525 13 6 0 0.063544 9.133614 4.239018 14 6 0 -1.257829 8.318824 4.395549 15 6 0 -1.261721 7.089075 3.486861 16 6 0 -1.427504 7.895028 5.824005 17 6 0 -2.170441 7.374847 8.072035 18 6 0 -0.877056 7.027934 7.795432 19 6 0 2.820374 4.524941 11.313509 20 6 0 0.069208 6.385529 8.712602 21 6 0 -0.208783 6.272126 10.078867 22 6 0 0.686819 5.661117 10.934420 23 6 0 1.889669 5.153224 10.432858 24 6 0 2.180763 5.263836 9.070533 25 6 0 1.275260 5.874582 8.223248 26 6 0 0.192233 9.629928 2.811445 27 6 0 1.221017 9.172599 1.994434 28 6 0 1.316972 9.629070 0.693062 29 6 0 0.422662 10.534017 0.153047 30 6 0 -0.605860 11.000335 0.960003 31 6 0 -0.699055 10.542215 2.258817 32 1 0 4.029069 12.289104 4.964878 33 1 0 0.039509 12.822839 3.943692 34 1 0 0.993768 7.855482 5.327946 35 1 0 -2.085067 8.974379 4.124951 36 1 0 -2.727318 7.232089 8.981710 37 1 0 -1.126497 6.675026 10.482836 38 1 0 0.465391 5.580083 11.988525 39 1 0 3.109684 4.870395 8.684126 40 1 0 1.494089 5.955023 7.169067 41 1 0 1.937963 8.466339 2.381136 42 1 0 0.532948 10.865610 -0.868458 43 1 0 -1.330838 11.713232 0.596382 44 1 0 -0.907602 10.831401 5.208773 45 1 0 0.198747 9.920702 6.242960 46 1 0 -0.410910 6.452205 3.721423 47 1 0 -2.176935 6.517089 3.627412 48 1 0 -1.196999 7.386894 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848565 0.000000 3 F 8.626005 5.410560 0.000000 4 O 4.647504 4.215518 4.784172 0.000000 5 N 5.382301 3.403416 5.619244 3.012403 0.000000 6 N 6.200827 4.667709 5.727488 3.114356 1.348654 7 N 7.487693 4.501077 5.766202 4.817830 2.185693 8 N 2.551119 5.225418 7.391470 2.794641 4.523118 9 N 9.328490 12.568885 13.216735 9.004153 10.429996 10 C 7.363539 5.129274 5.784075 4.237597 2.076915 11 C 6.297501 3.289586 5.639148 4.140337 1.342665 12 C 3.966721 2.904189 5.893057 2.414998 1.442322 13 C 3.993443 2.856277 4.868839 1.404910 2.493523 14 C 2.844563 3.066287 5.789364 2.437290 3.822759 15 C 3.753047 3.991189 5.463993 2.909162 5.033137 16 C 1.731274 4.206083 7.104546 2.956328 4.300908 17 C 1.711941 6.242784 9.474701 4.991697 5.951234 18 C 2.538429 6.274710 8.761416 4.098528 5.466547 19 C 8.171748 11.458944 12.310100 7.975747 9.425707 20 C 3.975516 7.546846 9.489548 4.772251 6.241993 21 C 4.688369 8.631382 10.858371 6.109045 7.265603 22 C 6.059779 9.846222 11.670421 6.985909 8.199898 23 C 6.749154 10.108053 11.258204 6.768432 8.245686 24 C 6.283958 9.206181 9.946362 5.593789 7.362403 25 C 4.971844 7.897072 8.990159 4.460576 6.311570 26 C 5.203822 2.363852 3.615359 2.349413 2.870377 27 C 6.352171 3.613594 2.343332 2.640058 3.661721 28 C 7.502883 4.066655 1.343934 4.021203 4.603309 29 C 7.740383 3.611749 2.347312 4.930553 4.930367 30 C 6.833076 2.344152 3.602620 4.780941 4.369563 31 C 5.530506 1.355880 4.054957 3.669172 3.336058 32 H 8.282711 6.174937 6.167563 4.913650 3.115106 33 H 6.210136 2.658154 5.889342 4.680807 2.125934 34 H 4.140272 4.753598 5.716966 0.972490 3.449367 35 H 2.844579 2.359427 6.089889 3.348576 4.011814 36 H 2.442510 7.132039 10.548220 6.048752 6.850937 37 H 4.410670 8.648183 11.383385 6.625752 7.509997 38 H 6.753321 10.704461 12.722734 8.012550 9.057675 39 H 7.106750 9.643706 9.790034 5.760521 7.680883 40 H 4.914956 7.284196 7.969008 3.583827 5.777627 41 H 6.501519 4.497581 2.583818 2.247903 3.930481 42 H 8.764328 4.498188 2.587388 5.970212 5.890174 43 H 7.268923 2.557516 4.499190 5.745015 5.021946 44 H 3.696915 2.323562 6.410415 3.345465 2.051495 45 H 3.624451 3.890421 6.706653 2.569677 2.057494 46 H 4.224062 4.805350 5.409965 2.566732 5.213222 47 H 3.538562 4.577033 6.401575 3.903019 5.931653 48 H 4.648389 3.725010 4.678877 3.271192 5.180468 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849078 6.687451 0.000000 9 N 9.805634 12.011511 7.606903 0.000000 10 C 1.318912 1.355953 6.150964 10.861341 0.000000 11 C 2.201429 1.318532 5.760402 11.720730 2.082834 12 C 2.440057 3.587216 3.289161 9.910668 3.467768 13 C 3.199094 4.419368 2.954253 9.961469 4.224332 14 C 4.643886 5.818387 2.463369 10.008403 5.715319 15 C 5.691619 6.888962 3.133189 10.287403 6.727069 16 C 4.971009 6.463243 1.301480 8.865702 6.188431 17 C 6.461722 8.097031 2.300805 7.744425 7.714496 18 C 5.739134 7.616698 1.376340 6.843816 7.043538 19 C 8.880892 11.094810 6.465148 1.159381 9.991030 20 C 6.218544 8.288055 2.455724 5.377842 7.513898 21 C 7.225885 9.252760 3.729504 4.819497 8.479116 22 C 7.968854 10.078043 4.867718 3.501293 9.177902 23 C 7.828977 10.035705 5.070849 2.586439 9.009734 24 C 6.910302 9.155395 4.228681 3.501697 8.107714 25 C 6.046730 8.245191 2.849256 4.820762 7.315523 26 C 3.623636 4.165878 4.410379 11.311539 4.260306 27 C 4.003180 4.542513 5.168113 11.526002 4.471504 28 C 4.966095 4.962076 6.510764 12.850473 5.126980 29 C 5.553810 5.069223 7.179006 13.910110 5.576109 30 C 5.283368 4.724782 6.658579 13.741114 5.402177 31 C 4.369182 4.260291 5.336463 12.503960 4.764671 32 H 2.094474 2.144663 6.881621 10.889298 1.077422 33 H 3.224399 2.146906 6.089151 12.468747 3.140441 34 H 3.495037 5.414594 1.963198 8.144245 4.741831 35 H 5.064013 5.867503 3.314919 10.914582 6.006627 36 H 7.349142 8.954206 3.340512 7.705572 8.580381 37 H 7.620813 9.509368 4.075698 5.620147 8.854037 38 H 8.837862 10.897279 5.825664 3.482905 10.014720 39 H 7.089010 9.347659 4.861875 3.484182 8.220995 40 H 5.505674 7.691241 2.492027 5.632211 6.768691 41 H 3.955943 4.916818 4.920305 10.751142 4.542644 42 H 6.465267 5.755128 8.247491 14.918035 6.342084 43 H 6.038606 5.194228 7.413558 14.630738 6.060924 44 H 3.283479 3.900038 3.763859 10.634510 4.106971 45 H 2.617353 4.195218 2.695285 8.931449 3.813698 46 H 5.622709 7.073822 2.924824 9.532002 6.710778 47 H 6.652386 7.841618 3.442800 10.485828 7.718590 48 H 5.881103 6.795671 4.132942 11.228252 6.762035 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438646 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866513 3.896883 2.549943 1.529056 0.000000 16 C 5.365814 2.892060 2.503898 1.499626 2.477758 17 C 7.054497 4.644411 4.772418 3.903909 4.683083 18 C 6.703023 4.263470 4.238714 3.656581 4.326140 19 C 10.730442 8.836440 8.881914 8.881636 9.192100 20 C 7.544265 5.242710 5.250234 4.912800 5.438265 21 C 8.530591 6.309429 6.508926 6.131034 6.725373 22 C 9.484782 7.380793 7.568033 7.321332 7.829561 23 C 9.563908 7.548927 7.585638 7.508454 7.869286 24 C 8.698725 6.687536 6.542273 6.558380 6.808788 25 C 7.652949 5.487345 5.288065 5.200205 5.508596 26 C 3.288770 2.527656 1.516856 2.516159 3.004347 27 C 4.020719 3.635620 2.525752 3.555132 3.568249 28 C 4.601400 4.770873 3.793463 4.696249 4.572367 29 C 4.613949 5.106095 4.334196 5.072470 5.081248 30 C 3.982188 4.384115 3.832061 4.406648 4.702459 31 C 3.266580 3.082083 2.546941 3.133898 3.707945 32 H 3.122998 4.453789 5.119509 6.636154 7.564211 33 H 1.077247 2.824503 3.701104 4.708865 5.897282 34 H 4.702433 2.635693 1.919558 2.480673 3.010682 35 H 4.635094 2.753789 2.157521 1.089632 2.153933 36 H 7.919320 5.584682 5.822185 4.936929 5.688743 37 H 8.706276 6.488317 6.815138 6.306693 7.009522 38 H 10.310814 8.253325 8.534865 8.253694 8.805581 39 H 9.002519 7.132201 6.871171 7.025577 7.144459 40 H 7.110891 4.981104 4.553580 4.566510 4.737004 41 H 4.528510 3.894215 2.722210 3.780569 3.654786 42 H 5.437335 6.153096 5.413544 6.115780 6.037536 43 H 4.438206 5.042318 4.676273 5.095195 5.453666 44 H 2.639869 1.086321 2.183124 2.664026 4.134657 45 H 3.272778 1.087361 2.157213 2.846147 4.212738 46 H 6.182642 4.174693 2.771817 2.157773 1.088349 47 H 6.752661 4.686300 3.498573 2.163572 1.088366 48 H 5.818000 4.236223 2.805300 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015207 2.496380 3.708475 1.398864 22 C 5.964652 4.392500 3.763927 2.446766 2.417166 23 C 6.305764 5.195536 4.257385 1.427059 2.791404 24 C 5.521115 4.938253 3.753423 2.446632 2.417639 25 C 4.140471 3.761185 2.479055 3.709262 1.398247 26 C 3.835224 6.192045 5.723100 10.259293 6.735348 27 C 4.828298 7.188264 6.530932 10.535835 7.363980 28 C 6.071707 8.467161 7.875489 11.878815 8.740166 29 C 6.522817 8.911505 8.508109 12.900152 9.518449 30 C 5.828941 8.134684 7.910538 12.683253 9.047373 31 C 4.499867 6.781645 6.560180 11.427222 7.714895 32 H 7.058342 8.499310 7.730589 10.101895 8.036052 33 H 5.474580 7.183851 7.018326 11.441264 8.011388 34 H 2.471881 4.215834 3.205199 7.089143 3.804138 35 H 2.117586 4.259726 4.326704 9.774263 5.691185 36 H 3.478521 1.076104 2.207353 6.598699 2.934219 37 H 4.825321 2.718737 2.721931 4.570632 2.155747 38 H 6.851520 5.050512 4.634702 2.667381 3.396670 39 H 6.157497 5.875939 4.619399 2.667713 3.397195 40 H 3.756131 4.032373 2.676902 4.580455 2.144324 41 H 4.848310 7.103286 6.269604 9.803089 6.921667 42 H 7.580025 9.971266 9.580128 13.922525 10.586921 43 H 6.474262 8.684004 8.601410 13.555844 9.809056 44 H 3.044848 4.662703 4.599793 9.536092 5.744280 45 H 2.631268 3.929370 3.454798 7.854784 4.314321 46 H 2.745187 4.782787 4.140810 8.473211 5.014662 47 H 2.699145 4.526640 4.395797 9.381782 5.560722 48 H 3.427842 5.713701 5.375103 10.150658 6.475181 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015677 9.054215 9.000450 7.886266 6.675566 27 C 8.707189 9.619731 9.370671 8.140683 7.048261 28 C 10.084163 11.001235 10.734282 9.485959 8.414370 29 C 10.820552 11.834397 11.695279 10.506535 9.357638 30 C 10.279462 11.387154 11.408390 10.317625 9.086621 31 C 8.923408 10.050466 10.127076 9.085929 7.826823 32 H 8.961936 9.525559 9.241029 8.344281 7.703670 33 H 8.978522 10.028936 10.215447 9.381257 8.253481 34 H 5.150184 6.028433 5.845080 4.704523 3.519371 35 H 6.802333 8.064114 8.377915 7.511606 6.139754 36 H 2.910035 4.235253 5.267266 5.288778 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287228 9.088086 8.706853 7.420445 6.425469 42 H 11.895133 12.900324 12.735454 11.527302 10.398100 43 H 10.990095 12.148007 12.254046 11.213264 9.952420 44 H 6.707694 7.877630 8.207161 7.446407 6.198548 45 H 5.309649 6.355477 6.568357 5.797410 4.631577 46 H 6.363206 7.338812 7.212724 6.061515 4.841822 47 H 6.749437 7.894691 8.044346 7.084331 5.783785 48 H 7.780929 8.868502 8.852827 7.736646 6.467099 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783549 2.376743 1.387980 0.000000 31 C 1.389985 2.373273 2.711049 2.385914 1.380391 32 H 5.140992 5.140165 5.716612 6.264201 6.259594 33 H 3.391163 4.303466 4.732723 4.444604 3.555337 34 H 3.181807 3.591482 4.973151 5.854938 5.614966 35 H 2.709453 3.938095 4.876510 4.949464 4.038496 36 H 7.235024 8.256934 9.529086 9.938329 9.113071 37 H 8.325907 9.154325 10.513638 11.135360 10.472044 38 H 10.034672 10.647018 12.029420 12.830503 12.335113 39 H 8.102657 8.174839 9.471848 10.586596 10.537719 40 H 5.847104 6.099524 7.447727 8.446282 8.271484 41 H 2.141654 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862814 3.371050 2.159134 1.079831 44 H 2.898336 4.196977 5.175517 5.236258 4.262820 45 H 3.443818 4.433358 5.668936 6.124813 5.451847 46 H 3.360025 3.611955 4.716886 5.485375 5.324372 47 H 3.996064 4.611338 5.522882 5.913107 5.448197 48 H 2.664159 3.039038 3.795493 4.215025 3.949983 31 32 33 34 35 31 C 0.000000 32 H 5.720975 0.000000 33 H 2.930108 4.152624 0.000000 34 H 4.416304 5.385339 5.244178 0.000000 35 H 2.803853 7.005394 4.399696 3.489750 0.000000 36 H 7.763252 9.346502 8.018319 5.252151 5.199632 37 H 9.097931 9.409866 9.050722 5.697533 6.828512 38 H 10.983893 10.346128 10.833200 7.058323 8.936547 39 H 9.378733 8.349570 9.753925 4.965056 8.038296 40 H 7.068435 7.169739 7.725655 2.692915 5.585115 41 H 3.358286 5.065765 5.002480 3.154099 4.414042 42 H 3.376724 6.948165 5.218335 6.904249 5.946838 43 H 2.129348 6.938587 3.783328 6.532514 4.530009 44 H 2.971424 5.153164 2.542296 3.533484 2.451454 45 H 4.131068 4.681259 3.705993 2.394670 3.255349 46 H 4.353208 7.438345 6.390404 2.554060 3.054014 47 H 4.500980 8.580179 6.691423 3.838811 2.508836 48 H 3.199611 7.596642 5.773551 3.653548 2.478205 36 37 38 39 40 36 H 0.000000 37 H 2.264139 0.000000 38 H 4.686518 2.449511 0.000000 39 H 6.303709 4.943408 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466165 0.000000 41 H 8.176540 8.845182 10.139076 7.350607 5.424759 42 H 10.993526 12.213378 13.901200 11.568666 9.467812 43 H 9.609606 11.098074 13.062269 11.487135 9.183539 44 H 5.522814 6.718564 8.684842 7.984376 5.778403 45 H 4.826101 5.501566 7.205803 6.319688 4.273430 46 H 5.800396 6.802825 8.359035 6.286901 3.970197 47 H 5.429793 6.937233 8.818620 7.498686 5.131828 48 H 6.718275 8.072713 9.857308 7.990364 5.624812 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940923 2.517522 0.000000 44 H 4.656854 6.245725 4.714966 0.000000 45 H 4.478139 7.181699 6.118549 1.767179 0.000000 46 H 3.371989 6.437081 6.187937 4.651481 4.331317 47 H 4.720717 6.816594 6.074779 4.767096 4.906072 48 H 3.316154 5.104166 4.705420 4.427649 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389271 0.0704098 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5968355564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5569849584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000031 -0.000015 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3127. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000043 0.000005478 0.000002155 2 9 0.000002777 0.000004173 0.000001903 3 9 -0.000002339 -0.000002293 -0.000001370 4 8 -0.000000725 -0.000001555 -0.000000526 5 7 0.000004113 -0.000000753 0.000000222 6 7 0.000004908 -0.000004204 -0.000001410 7 7 0.000007169 -0.000003523 -0.000000962 8 7 -0.000001788 0.000001650 0.000000152 9 7 -0.000003655 -0.000007243 -0.000003299 10 6 0.000005620 -0.000003753 0.000000009 11 6 0.000006007 -0.000000983 0.000000717 12 6 0.000003102 0.000000195 0.000000620 13 6 -0.000000188 0.000001262 0.000000303 14 6 -0.000000811 0.000003131 0.000000921 15 6 -0.000003967 0.000003351 0.000000913 16 6 -0.000000538 0.000002507 0.000001056 17 6 -0.000000345 0.000003874 0.000001426 18 6 -0.000001137 0.000001270 0.000000589 19 6 -0.000003025 -0.000005675 -0.000002469 20 6 -0.000001708 -0.000000243 -0.000000285 21 6 -0.000000834 -0.000000120 -0.000000135 22 6 -0.000001435 -0.000001835 -0.000001004 23 6 -0.000002662 -0.000003929 -0.000001754 24 6 -0.000003480 -0.000004014 -0.000002112 25 6 -0.000002630 -0.000002414 -0.000001256 26 6 0.000000504 0.000000738 0.000000307 27 6 -0.000001050 -0.000000871 -0.000000313 28 6 -0.000001701 -0.000000371 -0.000000215 29 6 0.000000252 0.000000971 0.000000262 30 6 0.000001312 0.000002685 0.000001359 31 6 0.000001357 0.000002694 0.000001037 32 1 0.000006332 -0.000006363 -0.000001545 33 1 0.000006730 0.000001095 0.000001329 34 1 -0.000001392 -0.000000886 -0.000000730 35 1 -0.000000105 0.000004472 0.000001791 36 1 0.000000151 0.000004526 0.000001866 37 1 0.000000084 0.000001431 0.000000557 38 1 -0.000000851 -0.000001739 -0.000000730 39 1 -0.000004244 -0.000005651 -0.000002707 40 1 -0.000003364 -0.000002463 -0.000001351 41 1 -0.000002215 -0.000002001 -0.000001076 42 1 -0.000000071 0.000001108 0.000000422 43 1 0.000002328 0.000004079 0.000001861 44 1 0.000003917 0.000002237 0.000001252 45 1 0.000003005 0.000000074 0.000000381 46 1 -0.000004817 0.000001724 -0.000000005 47 1 -0.000004729 0.000004872 0.000001173 48 1 -0.000003905 0.000003285 0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007243 RMS 0.000002689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000574 RMS 0.000000107 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 22 DE= -8.91D-11 DEPred=-3.02D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 1.32D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00218 0.00252 0.00330 0.00357 0.00662 Eigenvalues --- 0.00855 0.01108 0.01324 0.01679 0.01771 Eigenvalues --- 0.01839 0.01875 0.01936 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02240 Eigenvalues --- 0.02251 0.02257 0.02262 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02316 0.02321 0.02546 Eigenvalues --- 0.02567 0.02645 0.02867 0.03786 0.04652 Eigenvalues --- 0.04800 0.04978 0.05374 0.05517 0.05629 Eigenvalues --- 0.05696 0.05985 0.05994 0.06554 0.06946 Eigenvalues --- 0.07493 0.08389 0.08598 0.09615 0.12756 Eigenvalues --- 0.15419 0.15688 0.15885 0.15973 0.15983 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16049 0.16117 0.16317 0.16553 0.17014 Eigenvalues --- 0.19047 0.19629 0.20486 0.22034 0.22285 Eigenvalues --- 0.22715 0.23030 0.23122 0.23588 0.23959 Eigenvalues --- 0.24182 0.24544 0.24858 0.24992 0.25076 Eigenvalues --- 0.25182 0.25444 0.25800 0.26177 0.26446 Eigenvalues --- 0.29394 0.29990 0.30982 0.31346 0.32420 Eigenvalues --- 0.33503 0.34207 0.34684 0.34941 0.35033 Eigenvalues --- 0.35092 0.35114 0.35331 0.35834 0.35948 Eigenvalues --- 0.35965 0.35996 0.36032 0.36038 0.36215 Eigenvalues --- 0.36388 0.36464 0.36600 0.36893 0.38397 Eigenvalues --- 0.39026 0.40900 0.41308 0.42194 0.42932 Eigenvalues --- 0.43450 0.44054 0.46108 0.46222 0.46796 Eigenvalues --- 0.47213 0.47499 0.47706 0.47890 0.48352 Eigenvalues --- 0.48862 0.49604 0.50097 0.52542 0.52946 Eigenvalues --- 0.53721 0.53800 0.54644 0.56362 0.60160 Eigenvalues --- 0.64879 0.67034 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.93104710D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17955049D-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 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65489 0.00000 0.00000 -0.00000 -0.00000 2.65489 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 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Maximum Force 0.000001 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=-2.826956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902433 8.102890 6.706429 2 9 0 -1.699288 11.030184 3.033303 3 9 0 2.320446 9.171559 -0.074979 4 8 0 1.177588 8.315621 4.491153 5 7 0 1.079824 11.286297 4.981163 6 7 0 2.364983 11.070302 5.328414 7 7 0 2.159987 13.023990 4.212446 8 7 0 -0.480226 7.326219 6.511739 9 7 0 3.576359 4.014568 12.029172 10 6 0 2.968585 12.139619 4.847007 11 6 0 0.978612 12.447410 4.314590 12 6 0 0.046872 10.313655 5.240524 13 6 0 0.063546 9.133612 4.239016 14 6 0 -1.257824 8.318817 4.395546 15 6 0 -1.261711 7.089066 3.486860 16 6 0 -1.427501 7.895023 5.824002 17 6 0 -2.170434 7.374859 8.072038 18 6 0 -0.877053 7.027935 7.795432 19 6 0 2.820367 4.524927 11.313510 20 6 0 0.069210 6.385528 8.712603 21 6 0 -0.208767 6.272157 10.078873 22 6 0 0.686833 5.661145 10.934427 23 6 0 1.889665 5.153215 10.432859 24 6 0 2.180744 5.263793 9.070527 25 6 0 1.275244 5.874544 8.223242 26 6 0 0.192236 9.629928 2.811445 27 6 0 1.221025 9.172607 1.994435 28 6 0 1.316981 9.629082 0.693065 29 6 0 0.422667 10.534025 0.153049 30 6 0 -0.605859 11.000336 0.960003 31 6 0 -0.699055 10.542212 2.258816 32 1 0 4.029054 12.289124 4.964871 33 1 0 0.039487 12.822844 3.943707 34 1 0 0.993772 7.855483 5.327946 35 1 0 -2.085065 8.974368 4.124945 36 1 0 -2.727308 7.232108 8.981716 37 1 0 -1.126465 6.675088 10.482845 38 1 0 0.465416 5.580137 11.988536 39 1 0 3.109651 4.870324 8.684117 40 1 0 1.494061 5.954960 7.169057 41 1 0 1.937974 8.466350 2.381137 42 1 0 0.532954 10.865620 -0.868455 43 1 0 -1.330840 11.713230 0.596382 44 1 0 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6.242775 9.474705 4.991696 5.951222 18 C 2.538429 6.274706 8.761421 4.098529 5.466546 19 C 8.171747 11.458947 12.310109 7.975753 9.425721 20 C 3.975516 7.546844 9.489554 4.772253 6.241997 21 C 4.688369 8.631369 10.858369 6.109038 7.265584 22 C 6.059778 9.846213 11.670421 6.985905 8.199886 23 C 6.749153 10.108055 11.258212 6.768437 8.245697 24 C 6.283957 9.206193 9.946379 5.593804 7.362437 25 C 4.971844 7.897084 8.990175 4.460593 6.311603 26 C 5.203818 2.363852 3.615359 2.349413 2.870374 27 C 6.352171 3.613594 2.343332 2.640059 3.661716 28 C 7.502883 4.066654 1.343935 4.021204 4.603303 29 C 7.740380 3.611749 2.347312 4.930554 4.930361 30 C 6.833070 2.344152 3.602620 4.780941 4.369557 31 C 5.530499 1.355880 4.054957 3.669172 3.336053 32 H 8.282698 6.174932 6.167547 4.913654 3.115106 33 H 6.210112 2.658158 5.889354 4.680816 2.125934 34 H 4.140270 4.753597 5.716968 0.972490 3.449369 35 H 2.844578 2.359425 6.089891 3.348575 4.011814 36 H 2.442512 7.132028 10.548224 6.048750 6.850922 37 H 4.410669 8.648160 11.383375 6.625737 7.509958 38 H 6.753321 10.704445 12.722729 8.012541 9.057650 39 H 7.106749 9.643727 9.790058 5.760546 7.680936 40 H 4.914955 7.284218 7.969033 3.583860 5.777684 41 H 6.501521 4.497581 2.583818 2.247904 3.930478 42 H 8.764326 4.498188 2.587388 5.970213 5.890167 43 H 7.268915 2.557516 4.499190 5.745015 5.021940 44 H 3.696895 2.323561 6.410413 3.345464 2.051495 45 H 3.624436 3.890420 6.706650 2.569676 2.057494 46 H 4.224067 4.805355 5.409983 2.566735 5.213227 47 H 3.538578 4.577030 6.401584 3.903021 5.931654 48 H 4.648399 3.725015 4.678882 3.271185 5.180467 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849086 6.687456 0.000000 9 N 9.805660 12.011536 7.606904 0.000000 10 C 1.318912 1.355953 6.150972 10.861369 0.000000 11 C 2.201429 1.318532 5.760406 11.720747 2.082834 12 C 2.440057 3.587216 3.289163 9.910677 3.467768 13 C 3.199089 4.419368 2.954256 9.961475 4.224333 14 C 4.643883 5.818386 2.463368 10.008403 5.715321 15 C 5.691614 6.888963 3.133186 10.287398 6.727072 16 C 4.971010 6.463241 1.301480 8.865703 6.188432 17 C 6.461717 8.097017 2.300805 7.744423 7.714486 18 C 5.739138 7.616697 1.376340 6.843816 7.043540 19 C 8.880916 11.094831 6.465149 1.159381 9.991054 20 C 6.218554 8.288060 2.455724 5.377841 7.513906 21 C 7.225873 9.252740 3.729502 4.819497 8.479098 22 C 7.968848 10.078030 4.867717 3.501292 9.177892 23 C 7.828998 10.035722 5.070849 2.586439 9.009754 24 C 6.910347 9.155438 4.228683 3.501697 8.107762 25 C 6.046773 8.245231 2.849259 4.820762 7.315568 26 C 3.623623 4.165874 4.410381 11.311546 4.260303 27 C 4.003162 4.542507 5.168118 11.526010 4.471498 28 C 4.966074 4.962067 6.510768 12.850482 5.126972 29 C 5.553791 5.069212 7.179009 13.910118 5.576099 30 C 5.283352 4.724771 6.658580 13.741121 5.402168 31 C 4.369169 4.260283 5.336464 12.503966 4.764665 32 H 2.094475 2.144663 6.881631 10.889333 1.077422 33 H 3.224399 2.146906 6.089153 12.468759 3.140441 34 H 3.495036 5.414597 1.963201 8.144251 4.741836 35 H 5.064010 5.867500 3.314919 10.914584 6.006627 36 H 7.349135 8.954189 3.340512 7.705568 8.580367 37 H 7.620779 9.509323 4.075694 5.620147 8.853994 38 H 8.837844 10.897251 5.825662 3.482904 10.014694 39 H 7.089076 9.347725 4.861878 3.484183 8.221068 40 H 5.505743 7.691307 2.492033 5.632211 6.768763 41 H 3.955926 4.916814 4.920311 10.751151 4.542641 42 H 6.465247 5.755115 8.247494 14.918043 6.342072 43 H 6.038592 5.194216 7.413559 14.630745 6.060914 44 H 3.283480 3.900037 3.763858 10.634517 4.106970 45 H 2.617358 4.195219 2.695288 8.931458 3.813699 46 H 5.622708 7.073829 2.924816 9.531992 6.710786 47 H 6.652383 7.841618 3.442800 10.485825 7.718592 48 H 5.881093 6.795670 4.132938 11.228244 6.762033 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866518 3.896883 2.549944 1.529056 0.000000 16 C 5.365811 2.892058 2.503897 1.499626 2.477758 17 C 7.054480 4.644399 4.772414 3.903910 4.683088 18 C 6.703019 4.263466 4.238713 3.656581 4.326140 19 C 10.730456 8.836447 8.881919 8.881636 9.192095 20 C 7.544266 5.242711 5.250236 4.912800 5.438263 21 C 8.530567 6.309412 6.508917 6.131032 6.725375 22 C 9.484765 7.380781 7.568027 7.321330 7.829561 23 C 9.563918 7.548932 7.585642 7.508454 7.869281 24 C 8.698760 6.687559 6.542287 6.558382 6.808778 25 C 7.652981 5.487368 5.288080 5.200208 5.508586 26 C 3.288775 2.527655 1.516856 2.516161 3.004352 27 C 4.020724 3.635618 2.525752 3.555135 3.568256 28 C 4.601404 4.770870 3.793463 4.696252 4.572376 29 C 4.613951 5.106093 4.334196 5.072472 5.081256 30 C 3.982188 4.384113 3.832061 4.406649 4.702466 31 C 3.266581 3.082081 2.546941 3.133899 3.707950 32 H 3.122998 4.453790 5.119509 6.636155 7.564213 33 H 1.077247 2.824504 3.701111 4.708868 5.897291 34 H 4.702437 2.635691 1.919557 2.480672 3.010680 35 H 4.635095 2.753789 2.157521 1.089632 2.153933 36 H 7.919299 5.584669 5.822181 4.936930 5.688750 37 H 8.706229 6.488283 6.815120 6.306688 7.009528 38 H 10.310783 8.253304 8.534854 8.253691 8.805585 39 H 9.002574 7.132237 6.871193 7.025581 7.144445 40 H 7.110949 4.981147 4.553608 4.566515 4.736987 41 H 4.528516 3.894213 2.722211 3.780573 3.654793 42 H 5.437336 6.153094 5.413544 6.115783 6.037545 43 H 4.438204 5.042316 4.676273 5.095195 5.453672 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846148 4.212737 46 H 6.182652 4.174694 2.771821 2.157773 1.088348 47 H 6.752663 4.686300 3.498574 2.163572 1.088366 48 H 5.818006 4.236222 2.805298 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964651 4.392500 3.763927 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521117 4.938252 3.753423 2.446632 2.417638 25 C 4.140473 3.761184 2.479055 3.709262 1.398247 26 C 3.835224 6.192043 5.723100 10.259299 6.735350 27 C 4.828301 7.188265 6.530935 10.535842 7.363985 28 C 6.071710 8.467162 7.875492 11.878822 8.740170 29 C 6.522818 8.911504 8.508111 12.900159 9.518452 30 C 5.828941 8.134680 7.910537 12.683258 9.047374 31 C 4.499866 6.781640 6.560178 11.427227 7.714896 32 H 7.058344 8.499303 7.730593 10.101925 8.036063 33 H 5.474576 7.183830 7.018319 11.441272 8.011386 34 H 2.471882 4.215833 3.205200 7.089149 3.804141 35 H 2.117586 4.259726 4.326704 9.774264 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718738 2.721929 4.570632 2.155747 38 H 6.851519 5.050513 4.634702 2.667380 3.396670 39 H 6.157500 5.875937 4.619400 2.667713 3.397195 40 H 3.756134 4.032370 2.676901 4.580455 2.144323 41 H 4.848314 7.103290 6.269609 9.803097 6.921673 42 H 7.580027 9.971266 9.580129 13.922532 10.586924 43 H 6.474261 8.683998 8.601408 13.555849 9.809056 44 H 3.044842 4.662688 4.599787 9.536097 5.744278 45 H 2.631267 3.929357 3.454794 7.854792 4.314321 46 H 2.745185 4.782788 4.140805 8.473201 5.014655 47 H 2.699148 4.526653 4.395803 9.381780 5.560725 48 H 3.427842 5.713707 5.375102 10.150650 6.475178 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015669 9.054209 9.000455 7.886281 6.675580 27 C 8.707184 9.619729 9.370677 8.140698 7.048276 28 C 10.084158 11.001232 10.734289 9.485975 8.414385 29 C 10.820546 11.834393 11.695285 10.506550 9.357653 30 C 10.279453 11.387148 11.408395 10.317639 9.086635 31 C 8.923399 10.050459 10.127080 9.085943 7.826836 32 H 8.961921 9.525552 9.241054 8.344336 7.703719 33 H 8.978496 10.028916 10.215453 9.381286 8.253508 34 H 5.150178 6.028430 5.845085 4.704538 3.519388 35 H 6.802330 8.064112 8.377915 7.511609 6.139757 36 H 2.910036 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088085 8.706861 7.420462 6.425485 42 H 11.895127 12.900320 12.735460 11.527318 10.398115 43 H 10.990085 12.148000 12.254050 11.213278 9.952433 44 H 6.707675 7.877617 8.207164 7.446425 6.198567 45 H 5.309630 6.355463 6.568363 5.797435 4.631603 46 H 6.363204 7.338809 7.212714 6.061500 4.841806 47 H 6.749450 7.894700 8.044345 7.084320 5.783774 48 H 7.780929 8.868500 8.852820 7.736634 6.467088 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382440 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783549 2.376743 1.387980 0.000000 31 C 1.389985 2.373273 2.711049 2.385914 1.380391 32 H 5.140986 5.140155 5.716598 6.264186 6.259581 33 H 3.391174 4.303478 4.732735 4.444616 3.555347 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949465 4.038496 36 H 7.235021 8.256935 9.529087 9.938328 9.113066 37 H 8.325890 9.154312 10.513625 11.135344 10.472026 38 H 10.034662 10.647010 12.029413 12.830494 12.335101 39 H 8.102680 8.174863 9.471872 10.586619 10.537741 40 H 5.847130 6.099551 7.447752 8.446306 8.271508 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862814 3.371050 2.159134 1.079831 44 H 2.898335 4.196976 5.175515 5.236256 4.262818 45 H 3.443817 4.433356 5.668934 6.124810 5.451845 46 H 3.360035 3.611971 4.716903 5.485390 5.324384 47 H 3.996067 4.611344 5.522889 5.913112 5.448199 48 H 2.664162 3.039041 3.795499 4.215034 3.949991 31 32 33 34 35 31 C 0.000000 32 H 5.720966 0.000000 33 H 2.930116 4.152623 0.000000 34 H 4.416303 5.385344 5.244183 0.000000 35 H 2.803853 7.005393 4.399697 3.489749 0.000000 36 H 7.763246 9.346491 8.018293 5.252150 5.199632 37 H 9.097911 9.409826 9.050673 5.697520 6.828506 38 H 10.983880 10.346105 10.833167 7.058315 8.936544 39 H 9.378755 8.349652 9.753972 4.965078 8.038302 40 H 7.068459 7.169816 7.725705 2.692948 5.585122 41 H 3.358286 5.065757 5.002491 3.154101 4.414044 42 H 3.376724 6.948148 5.218346 6.904249 5.946839 43 H 2.129348 6.938574 3.783334 6.532513 4.530008 44 H 2.971422 5.153164 2.542293 3.533481 2.451453 45 H 4.131066 4.681262 3.705990 2.394668 3.255351 46 H 4.353218 7.438353 6.390417 2.554060 3.054014 47 H 4.500981 8.580180 6.691427 3.838813 2.508834 48 H 3.199617 7.596638 5.773562 3.653542 2.478208 36 37 38 39 40 36 H 0.000000 37 H 2.264146 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768312 4.285666 4.942264 2.466165 0.000000 41 H 8.176543 8.845173 10.139071 7.350632 5.424787 42 H 10.993525 12.213363 13.901190 11.568689 9.467836 43 H 9.609599 11.098054 13.062256 11.487157 9.183561 44 H 5.522796 6.718529 8.684820 7.984406 5.778437 45 H 4.826086 5.501529 7.205780 6.319725 4.273476 46 H 5.800398 6.802827 8.359035 6.286881 3.970172 47 H 5.429808 6.937253 8.818635 7.498668 5.131804 48 H 6.718283 8.072717 9.857309 7.990349 5.624795 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940923 2.517522 0.000000 44 H 4.656852 6.245723 4.714964 0.000000 45 H 4.478137 7.181696 6.118547 1.767179 0.000000 46 H 3.372005 6.437097 6.187947 4.651481 4.331316 47 H 4.720725 6.816599 6.074779 4.767093 4.906073 48 H 3.316154 5.104175 4.705429 4.427649 4.776660 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5968541442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5570035435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000012 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3105 1729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3189 386. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000102 0.000005342 0.000002190 2 9 0.000002806 0.000004227 0.000001900 3 9 -0.000002433 -0.000002269 -0.000001272 4 8 -0.000000707 -0.000001601 -0.000000545 5 7 0.000004279 -0.000001175 0.000000026 6 7 0.000004419 -0.000003013 0.000000433 7 7 0.000006873 -0.000002134 0.000001319 8 7 -0.000001552 0.000001225 0.000000073 9 7 -0.000003536 -0.000007247 -0.000003243 10 6 0.000006058 -0.000005295 -0.000002709 11 6 0.000006291 -0.000001664 -0.000000367 12 6 0.000003127 0.000000417 0.000000657 13 6 -0.000000321 0.000001118 0.000000296 14 6 -0.000000773 0.000003259 0.000000874 15 6 -0.000003931 0.000003370 0.000000869 16 6 -0.000000513 0.000002788 0.000001331 17 6 -0.000000418 0.000003868 0.000001374 18 6 -0.000001039 0.000001658 0.000000474 19 6 -0.000003408 -0.000005534 -0.000002729 20 6 -0.000001687 -0.000000289 -0.000000385 21 6 -0.000000868 -0.000000141 -0.000000015 22 6 -0.000001347 -0.000001962 -0.000001008 23 6 -0.000002456 -0.000003986 -0.000001700 24 6 -0.000003448 -0.000004007 -0.000001895 25 6 -0.000002668 -0.000002395 -0.000001271 26 6 0.000000399 0.000000706 0.000000397 27 6 -0.000001027 -0.000000920 -0.000000359 28 6 -0.000001567 -0.000000402 -0.000000420 29 6 0.000000231 0.000000997 0.000000372 30 6 0.000001313 0.000002708 0.000001325 31 6 0.000001187 0.000002697 0.000000889 32 1 0.000006298 -0.000006372 -0.000001539 33 1 0.000006622 0.000001095 0.000001255 34 1 -0.000001294 -0.000001104 -0.000000622 35 1 -0.000000129 0.000004500 0.000001738 36 1 0.000000102 0.000004533 0.000001787 37 1 0.000000080 0.000001372 0.000000546 38 1 -0.000000881 -0.000001746 -0.000000781 39 1 -0.000004267 -0.000005585 -0.000002718 40 1 -0.000003347 -0.000002391 -0.000001408 41 1 -0.000002186 -0.000002067 -0.000001055 42 1 -0.000000077 0.000001102 0.000000434 43 1 0.000002367 0.000004059 0.000001871 44 1 0.000003917 0.000002272 0.000001328 45 1 0.000003000 0.000000045 0.000000402 46 1 -0.000004743 0.000001701 0.000000027 47 1 -0.000004717 0.000004901 0.000001208 48 1 -0.000003923 0.000003340 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007247 RMS 0.000002695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000969 RMS 0.000000136 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= 4.64D-11 DEPred=-2.83D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 7.56D-05 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00150 0.00249 0.00348 0.00382 0.00668 Eigenvalues --- 0.00858 0.01120 0.01332 0.01681 0.01764 Eigenvalues --- 0.01837 0.01882 0.01935 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02241 Eigenvalues --- 0.02251 0.02256 0.02262 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02316 0.02321 0.02552 Eigenvalues --- 0.02634 0.02728 0.03122 0.03830 0.04666 Eigenvalues --- 0.04815 0.04963 0.05375 0.05514 0.05628 Eigenvalues --- 0.05697 0.05992 0.06006 0.06552 0.06913 Eigenvalues --- 0.07522 0.08413 0.08581 0.09622 0.12761 Eigenvalues --- 0.15474 0.15683 0.15884 0.15968 0.15982 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16053 0.16117 0.16328 0.16539 0.17011 Eigenvalues --- 0.19042 0.19525 0.20626 0.22036 0.22281 Eigenvalues --- 0.22751 0.23032 0.23126 0.23595 0.23961 Eigenvalues --- 0.24184 0.24557 0.24865 0.24991 0.25080 Eigenvalues --- 0.25170 0.25457 0.25806 0.26217 0.26401 Eigenvalues --- 0.29415 0.29999 0.30976 0.31257 0.32592 Eigenvalues --- 0.33470 0.34240 0.34711 0.34945 0.35032 Eigenvalues --- 0.35106 0.35123 0.35340 0.35836 0.35948 Eigenvalues --- 0.35964 0.35995 0.36031 0.36043 0.36220 Eigenvalues --- 0.36389 0.36466 0.36615 0.36895 0.38403 Eigenvalues --- 0.38996 0.40760 0.41266 0.42202 0.42930 Eigenvalues --- 0.43431 0.44188 0.46111 0.46239 0.46800 Eigenvalues --- 0.47223 0.47509 0.47735 0.47899 0.48385 Eigenvalues --- 0.48863 0.49630 0.50126 0.52580 0.52961 Eigenvalues --- 0.53623 0.53823 0.54578 0.56176 0.60155 Eigenvalues --- 0.64732 0.67051 1.28618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.18238225D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28942 0.71058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 -0.00000 0.00000 0.00000 2.53967 R5 2.65489 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 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0.00000 0.00000 0.00094 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.00940 -0.00000 -0.00000 0.00000 -0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 -0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 -0.00000 -0.00000 0.00000 -0.00000 0.00127 D109 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 -0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 -0.00000 0.00000 -0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 -0.00000 0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.055119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902438 8.102883 6.706428 2 9 0 -1.699284 11.030192 3.033306 3 9 0 2.320436 9.171551 -0.074984 4 8 0 1.177585 8.315618 4.491150 5 7 0 1.079831 11.286293 4.981163 6 7 0 2.364989 11.070294 5.328413 7 7 0 2.159999 13.023983 4.212446 8 7 0 -0.480228 7.326222 6.511741 9 7 0 3.576365 4.014581 12.029174 10 6 0 2.968596 12.139607 4.847000 11 6 0 0.978622 12.447407 4.314589 12 6 0 0.046876 10.313654 5.240525 13 6 0 0.063545 9.133612 4.239016 14 6 0 -1.257827 8.318820 4.395547 15 6 0 -1.261716 7.089069 3.486861 16 6 0 -1.427503 7.895025 5.824004 17 6 0 -2.170439 7.374851 8.072037 18 6 0 -0.877056 7.027933 7.795432 19 6 0 2.820371 4.524938 11.313512 20 6 0 0.069208 6.385528 8.712603 21 6 0 -0.208780 6.272134 10.078870 22 6 0 0.686821 5.661125 10.934424 23 6 0 1.889667 5.153222 10.432861 24 6 0 2.180757 5.263824 9.070534 25 6 0 1.275255 5.874571 8.223248 26 6 0 0.192234 9.629929 2.811444 27 6 0 1.221020 9.172603 1.994433 28 6 0 1.316974 9.629077 0.693062 29 6 0 0.422664 10.534024 0.153048 30 6 0 -0.605859 11.000340 0.960004 31 6 0 -0.699055 10.542216 2.258817 32 1 0 4.029065 12.289107 4.964861 33 1 0 0.039498 12.822846 3.943709 34 1 0 0.993769 7.855481 5.327944 35 1 0 -2.085066 8.974373 4.124948 36 1 0 -2.727315 7.232097 8.981713 37 1 0 -1.126490 6.675043 10.482839 38 1 0 0.465395 5.580098 11.988529 39 1 0 3.109675 4.870376 8.684127 40 1 0 1.494082 5.955005 7.169066 41 1 0 1.937966 8.466343 2.381133 42 1 0 0.532950 10.865619 -0.868456 43 1 0 -1.330838 11.713237 0.596385 44 1 0 -0.907602 10.831396 5.208774 45 1 0 0.198751 9.920698 6.242958 46 1 0 -0.410910 6.452196 3.721431 47 1 0 -2.176934 6.517086 3.627407 48 1 0 -1.196985 7.386885 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848560 0.000000 3 F 8.626007 5.410560 0.000000 4 O 4.647504 4.215518 4.784173 0.000000 5 N 5.382295 3.403412 5.619240 3.012404 0.000000 6 N 6.200826 4.667702 5.727470 3.114351 1.348655 7 N 7.487686 4.501071 5.766197 4.817833 2.185693 8 N 2.551119 5.225418 7.391475 2.794644 4.523120 9 N 9.328490 12.568886 13.216745 9.004158 10.430002 10 C 7.363535 5.129268 5.784064 4.237598 2.076915 11 C 6.297492 3.289584 5.639153 4.140343 1.342665 12 C 3.966715 2.904189 5.893056 2.414998 1.442322 13 C 3.993441 2.856276 4.868839 1.404910 2.493523 14 C 2.844563 3.066288 5.789367 2.437290 3.822759 15 C 3.753051 3.991193 5.463999 2.909159 5.033137 16 C 1.731274 4.206082 7.104549 2.956329 4.300908 17 C 1.711941 6.242781 9.474705 4.991699 5.951230 18 C 2.538429 6.274709 8.761421 4.098531 5.466548 19 C 8.171747 11.458945 12.310109 7.975752 9.425712 20 C 3.975516 7.546846 9.489554 4.772254 6.241995 21 C 4.688369 8.631378 10.858374 6.109046 7.265599 22 C 6.059778 9.846219 11.670426 6.985911 8.199896 23 C 6.749154 10.108054 11.258212 6.768437 8.245690 24 C 6.283958 9.206185 9.946373 5.593796 7.362413 25 C 4.971844 7.897076 8.990169 4.460583 6.311580 26 C 5.203821 2.363852 3.615359 2.349413 2.870375 27 C 6.352173 3.613595 2.343332 2.640058 3.661718 28 C 7.502884 4.066654 1.343935 4.021204 4.603304 29 C 7.740383 3.611749 2.347312 4.930554 4.930362 30 C 6.833075 2.344152 3.602620 4.780941 4.369558 31 C 5.530504 1.355880 4.054957 3.669172 3.336053 32 H 8.282709 6.174930 6.167545 4.913651 3.115106 33 H 6.210124 2.658158 5.889358 4.680816 2.125934 34 H 4.140272 4.753597 5.716967 0.972490 3.449367 35 H 2.844578 2.359429 6.089890 3.348575 4.011815 36 H 2.442511 7.132035 10.548224 6.048753 6.850932 37 H 4.410669 8.648176 11.383386 6.625751 7.509988 38 H 6.753320 10.704456 12.722738 8.012551 9.057669 39 H 7.106750 9.643712 9.790047 5.760531 7.680898 40 H 4.914957 7.284204 7.969021 3.583838 5.777643 41 H 6.501521 4.497581 2.583818 2.247903 3.930479 42 H 8.764329 4.498188 2.587387 5.970213 5.890168 43 H 7.268920 2.557516 4.499190 5.745015 5.021940 44 H 3.696906 2.323562 6.410415 3.345464 2.051495 45 H 3.624448 3.890421 6.706651 2.569675 2.057494 46 H 4.224060 4.805358 5.409982 2.566734 5.213226 47 H 3.538570 4.577033 6.401579 3.903020 5.931653 48 H 4.648396 3.725020 4.678877 3.271182 5.180466 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849083 6.687454 0.000000 9 N 9.805648 12.011522 7.606903 0.000000 10 C 1.318912 1.355953 6.150969 10.861356 0.000000 11 C 2.201429 1.318532 5.760404 11.720735 2.082834 12 C 2.440057 3.587216 3.289161 9.910670 3.467768 13 C 3.199089 4.419368 2.954255 9.961473 4.224331 14 C 4.643883 5.818386 2.463369 10.008403 5.715319 15 C 5.691613 6.888963 3.133187 10.287401 6.727068 16 C 4.971010 6.463242 1.301480 8.865702 6.188432 17 C 6.461725 8.097026 2.300805 7.744424 7.714495 18 C 5.739140 7.616699 1.376340 6.843816 7.043543 19 C 8.880905 11.094818 6.465149 1.159381 9.991042 20 C 6.218552 8.288058 2.455724 5.377842 7.513905 21 C 7.225889 9.252757 3.729503 4.819497 8.479117 22 C 7.968860 10.078042 4.867718 3.501292 9.177906 23 C 7.828989 10.035713 5.070849 2.586439 9.009745 24 C 6.910319 9.155409 4.228682 3.501697 8.107732 25 C 6.046746 8.245205 2.849257 4.820761 7.315540 26 C 3.623624 4.165875 4.410381 11.311543 4.260300 27 C 4.003164 4.542510 5.168117 11.526009 4.471495 28 C 4.966077 4.962070 6.510768 12.850481 5.126969 29 C 5.553793 5.069215 7.179010 13.910116 5.576096 30 C 5.283353 4.724773 6.658581 13.741119 5.402165 31 C 4.369170 4.260284 5.336465 12.503963 4.764662 32 H 2.094475 2.144663 6.881627 10.889318 1.077422 33 H 3.224399 2.146905 6.089152 12.468749 3.140440 34 H 3.495035 5.414595 1.963201 8.144250 4.741833 35 H 5.064011 5.867502 3.314919 10.914583 6.006627 36 H 7.349145 8.954200 3.340512 7.705569 8.580379 37 H 7.620812 9.509358 4.075697 5.620147 8.854031 38 H 8.837865 10.897274 5.825664 3.482905 10.014719 39 H 7.089031 9.347680 4.861876 3.484182 8.221019 40 H 5.505695 7.691262 2.492030 5.632211 6.768714 41 H 3.955928 4.916817 4.920310 10.751150 4.542638 42 H 6.465249 5.755118 8.247494 14.918041 6.342070 43 H 6.038593 5.194217 7.413560 14.630742 6.060911 44 H 3.283480 3.900037 3.763856 10.634509 4.106971 45 H 2.617357 4.195218 2.695285 8.931449 3.813699 46 H 5.622707 7.073828 2.924817 9.531994 6.710782 47 H 6.652382 7.841617 3.442803 10.485832 7.718589 48 H 5.881091 6.795669 4.132939 11.228246 6.762028 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438649 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866517 3.896883 2.549943 1.529056 0.000000 16 C 5.365813 2.892059 2.503898 1.499626 2.477758 17 C 7.054489 4.644406 4.772418 3.903910 4.683085 18 C 6.703022 4.263468 4.238715 3.656582 4.326139 19 C 10.730446 8.836441 8.881917 8.881637 9.192098 20 C 7.544265 5.242710 5.250236 4.912801 5.438263 21 C 8.530583 6.309424 6.508925 6.131034 6.725372 22 C 9.484776 7.380789 7.568033 7.321332 7.829560 23 C 9.563911 7.548927 7.585641 7.508454 7.869284 24 C 8.698735 6.687541 6.542279 6.558381 6.808784 25 C 7.652958 5.487350 5.288071 5.200207 5.508592 26 C 3.288774 2.527655 1.516856 2.516161 3.004351 27 C 4.020724 3.635619 2.525752 3.555134 3.568254 28 C 4.601404 4.770871 3.793463 4.696251 4.572374 29 C 4.613951 5.106094 4.334196 5.072472 5.081256 30 C 3.982188 4.384114 3.832061 4.406650 4.702467 31 C 3.266580 3.082082 2.546941 3.133900 3.707951 32 H 3.122998 4.453790 5.119507 6.636153 7.564209 33 H 1.077247 2.824505 3.701112 4.708870 5.897293 34 H 4.702435 2.635690 1.919557 2.480671 3.010678 35 H 4.635096 2.753791 2.157521 1.089632 2.153933 36 H 7.919310 5.584677 5.822184 4.936930 5.688746 37 H 8.706261 6.488308 6.815135 6.306692 7.009522 38 H 10.310804 8.253319 8.534863 8.253694 8.805581 39 H 9.002535 7.132209 6.871179 7.025578 7.144455 40 H 7.110909 4.981115 4.553589 4.566512 4.736999 41 H 4.528516 3.894213 2.722211 3.780571 3.654789 42 H 5.437336 6.153095 5.413544 6.115783 6.037544 43 H 4.438204 5.042317 4.676273 5.095197 5.453674 44 H 2.639868 1.086321 2.183123 2.664025 4.134657 45 H 3.272776 1.087361 2.157213 2.846147 4.212737 46 H 6.182651 4.174694 2.771821 2.157773 1.088349 47 H 6.752662 4.686300 3.498574 2.163572 1.088366 48 H 5.818005 4.236222 2.805296 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763927 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192046 5.723102 10.259298 6.735351 27 C 4.828301 7.188267 6.530936 10.535841 7.363985 28 C 6.071709 8.467164 7.875492 11.878821 8.740170 29 C 6.522819 8.911506 8.508112 12.900158 9.518452 30 C 5.828942 8.134684 7.910539 12.683256 9.047375 31 C 4.499868 6.781644 6.560181 11.427225 7.714897 32 H 7.058344 8.499312 7.730596 10.101912 8.036062 33 H 5.474579 7.183840 7.018322 11.441264 8.011385 34 H 2.471881 4.215835 3.205202 7.089148 3.804142 35 H 2.117586 4.259726 4.326704 9.774264 5.691186 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718736 2.721930 4.570632 2.155747 38 H 6.851520 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667713 3.397195 40 H 3.756132 4.032373 2.676902 4.580454 2.144324 41 H 4.848313 7.103290 6.269609 9.803096 6.921673 42 H 7.580028 9.971268 9.580131 13.922531 10.586924 43 H 6.474263 8.684002 8.601411 13.555847 9.809058 44 H 3.044844 4.662695 4.599789 9.536090 5.744277 45 H 2.631268 3.929367 3.454797 7.854784 4.314320 46 H 2.745182 4.782782 4.140803 8.473204 5.014654 47 H 2.699148 4.526648 4.395803 9.381787 5.560727 48 H 3.427842 5.713705 5.375102 10.150652 6.475178 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015677 9.054215 9.000454 7.886273 6.675572 27 C 8.707191 9.619734 9.370677 8.140691 7.048269 28 C 10.084165 11.001238 10.734288 9.485968 8.414378 29 C 10.820553 11.834398 11.695285 10.506543 9.357646 30 C 10.279460 11.387154 11.408394 10.317632 9.086628 31 C 8.923407 10.050465 10.127079 9.085935 7.826828 32 H 8.961941 9.525567 9.241045 8.344303 7.703689 33 H 8.978511 10.028926 10.215446 9.381265 8.253488 34 H 5.150185 6.028435 5.845085 4.704531 3.519379 35 H 6.802332 8.064114 8.377915 7.511607 6.139755 36 H 2.910034 4.235251 5.267264 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287232 9.088090 8.706861 7.420455 6.425478 42 H 11.895134 12.900326 12.735459 11.527311 10.398108 43 H 10.990092 12.148006 12.254049 11.213270 9.952426 44 H 6.707686 7.877623 8.207159 7.446409 6.198550 45 H 5.309644 6.355472 6.568357 5.797414 4.631582 46 H 6.363199 7.338805 7.212716 6.061507 4.841813 47 H 6.749445 7.894698 8.044350 7.084333 5.783787 48 H 7.780927 8.868498 8.852821 7.736639 6.467092 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382440 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140984 5.140152 5.716596 6.264184 6.259579 33 H 3.391176 4.303481 4.732739 4.444619 3.555349 34 H 3.181806 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949466 4.038498 36 H 7.235024 8.256936 9.529088 9.938330 9.113070 37 H 8.325904 9.154324 10.513637 11.135357 10.472040 38 H 10.034671 10.647019 12.029422 12.830503 12.335111 39 H 8.102666 8.174851 9.471860 10.586607 10.537728 40 H 5.847114 6.099536 7.447738 8.446293 8.271494 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862814 3.371050 2.159134 1.079831 44 H 2.898336 4.196977 5.175516 5.236259 4.262820 45 H 3.443817 4.433356 5.668934 6.124811 5.451846 46 H 3.360036 3.611970 4.716903 5.485392 5.324387 47 H 3.996065 4.611340 5.522885 5.913109 5.448199 48 H 2.664160 3.039036 3.795495 4.215032 3.949992 31 32 33 34 35 31 C 0.000000 32 H 5.720963 0.000000 33 H 2.930118 4.152623 0.000000 34 H 4.416303 5.385341 5.244183 0.000000 35 H 2.803855 7.005393 4.399701 3.489748 0.000000 36 H 7.763250 9.346503 8.018304 5.252152 5.199632 37 H 9.097926 9.409865 9.050703 5.697532 6.828511 38 H 10.983890 10.346133 10.833185 7.058324 8.936546 39 H 9.378741 8.349598 9.753939 4.965065 8.038298 40 H 7.068444 7.169764 7.725670 2.692927 5.585118 41 H 3.358286 5.065755 5.002494 3.154101 4.414043 42 H 3.376724 6.948146 5.218349 6.904249 5.946840 43 H 2.129348 6.938572 3.783336 6.532513 4.530011 44 H 2.971424 5.153165 2.542294 3.533480 2.451456 45 H 4.131067 4.681261 3.705991 2.394666 3.255352 46 H 4.353220 7.438348 6.390419 2.554058 3.054014 47 H 4.500981 8.580177 6.691429 3.838813 2.508833 48 H 3.199619 7.596632 5.773564 3.653539 2.478209 36 37 38 39 40 36 H 0.000000 37 H 2.264139 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768317 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845184 10.139079 7.350619 5.424772 42 H 10.993527 12.213376 13.901200 11.568677 9.467823 43 H 9.609604 11.098068 13.062266 11.487144 9.183548 44 H 5.522805 6.718552 8.684833 7.984381 5.778410 45 H 4.826097 5.501557 7.205795 6.319694 4.273439 46 H 5.800392 6.802819 8.359029 6.286893 3.970186 47 H 5.429802 6.937242 8.818629 7.498687 5.131827 48 H 6.718280 8.072713 9.857306 7.990355 5.624803 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656854 6.245726 4.714966 0.000000 45 H 4.478136 7.181697 6.118548 1.767180 0.000000 46 H 3.372003 6.437098 6.187950 4.651481 4.331314 47 H 4.720720 6.816597 6.074780 4.767094 4.906073 48 H 3.316148 5.104174 4.705432 4.427651 4.776659 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389275 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5968051388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5569545392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2600 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2272 2077. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005386 0.000002103 2 9 0.000002813 0.000004131 0.000001923 3 9 -0.000002484 -0.000002236 -0.000001222 4 8 -0.000000840 -0.000001506 -0.000000572 5 7 0.000004308 -0.000001114 0.000000120 6 7 0.000004577 -0.000003552 -0.000000513 7 7 0.000006962 -0.000002815 0.000000159 8 7 -0.000001462 0.000001205 0.000000109 9 7 -0.000003534 -0.000007232 -0.000003223 10 6 0.000005876 -0.000004536 -0.000001308 11 6 0.000006249 -0.000001082 0.000000262 12 6 0.000003082 0.000000492 0.000000637 13 6 -0.000000056 0.000000918 0.000000304 14 6 -0.000000905 0.000003217 0.000000964 15 6 -0.000003916 0.000003287 0.000000792 16 6 -0.000000786 0.000002925 0.000001121 17 6 -0.000000360 0.000003841 0.000001345 18 6 -0.000001066 0.000001601 0.000000600 19 6 -0.000003229 -0.000005702 -0.000002572 20 6 -0.000001640 -0.000000274 -0.000000342 21 6 -0.000000886 -0.000000108 -0.000000111 22 6 -0.000001447 -0.000001865 -0.000000907 23 6 -0.000002540 -0.000003922 -0.000001779 24 6 -0.000003392 -0.000004054 -0.000002054 25 6 -0.000002743 -0.000002360 -0.000001262 26 6 0.000000288 0.000000824 0.000000329 27 6 -0.000001151 -0.000000824 -0.000000348 28 6 -0.000001352 -0.000000531 -0.000000433 29 6 0.000000110 0.000001047 0.000000385 30 6 0.000001293 0.000002715 0.000001315 31 6 0.000001340 0.000002601 0.000001041 32 1 0.000006291 -0.000006409 -0.000001574 33 1 0.000006619 0.000000995 0.000001244 34 1 -0.000001238 -0.000001091 -0.000000602 35 1 -0.000000099 0.000004535 0.000001732 36 1 0.000000100 0.000004539 0.000001767 37 1 0.000000106 0.000001411 0.000000543 38 1 -0.000000842 -0.000001730 -0.000000759 39 1 -0.000004272 -0.000005639 -0.000002704 40 1 -0.000003377 -0.000002440 -0.000001388 41 1 -0.000002166 -0.000002083 -0.000001063 42 1 -0.000000072 0.000001114 0.000000405 43 1 0.000002372 0.000004061 0.000001854 44 1 0.000003915 0.000002248 0.000001334 45 1 0.000002967 0.000000067 0.000000429 46 1 -0.000004772 0.000001703 0.000000014 47 1 -0.000004725 0.000004882 0.000001200 48 1 -0.000003954 0.000003361 0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007232 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000045 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 24 DE= -3.64D-11 DEPred=-4.06D-11 R= 8.97D-01 Trust test= 8.97D-01 RLast= 4.61D-05 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00202 0.00245 0.00319 0.00354 0.00674 Eigenvalues --- 0.00853 0.01114 0.01326 0.01681 0.01767 Eigenvalues --- 0.01837 0.01883 0.01935 0.02110 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02233 0.02241 Eigenvalues --- 0.02250 0.02256 0.02262 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02321 0.02552 Eigenvalues --- 0.02648 0.02700 0.02912 0.03801 0.04670 Eigenvalues --- 0.04811 0.04975 0.05386 0.05505 0.05625 Eigenvalues --- 0.05697 0.05981 0.06028 0.06548 0.06891 Eigenvalues --- 0.07480 0.08296 0.08558 0.09621 0.12761 Eigenvalues --- 0.15441 0.15703 0.15886 0.15966 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16055 0.16118 0.16318 0.16512 0.17011 Eigenvalues --- 0.19087 0.19451 0.20721 0.22041 0.22281 Eigenvalues --- 0.22710 0.23034 0.23123 0.23597 0.23972 Eigenvalues --- 0.24193 0.24568 0.24864 0.24990 0.25091 Eigenvalues --- 0.25153 0.25463 0.25785 0.26225 0.26344 Eigenvalues --- 0.29371 0.29978 0.30908 0.31125 0.32613 Eigenvalues --- 0.33459 0.34284 0.34694 0.34945 0.35030 Eigenvalues --- 0.35103 0.35135 0.35337 0.35835 0.35948 Eigenvalues --- 0.35965 0.35995 0.36029 0.36043 0.36212 Eigenvalues --- 0.36389 0.36468 0.36618 0.36899 0.38437 Eigenvalues --- 0.39049 0.40493 0.41285 0.42201 0.42929 Eigenvalues --- 0.43412 0.44104 0.46106 0.46240 0.46775 Eigenvalues --- 0.47219 0.47517 0.47729 0.47916 0.48390 Eigenvalues --- 0.48866 0.49503 0.50110 0.52544 0.52975 Eigenvalues --- 0.53503 0.53856 0.54523 0.56103 0.60167 Eigenvalues --- 0.64533 0.67239 1.28579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.15832959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01962326D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97148 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 -0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14659 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00000 0.00000 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24163 -0.00000 0.00000 -0.00000 -0.00000 1.24163 D6 -0.85335 -0.00000 0.00000 -0.00000 -0.00000 -0.85335 D7 -2.93645 -0.00000 0.00000 -0.00000 -0.00000 -2.93645 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D9 3.07614 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000015 0.000004 NO Predicted change in Energy=-7.497891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902437 8.102883 6.706424 2 9 0 -1.699280 11.030189 3.033311 3 9 0 2.320444 9.171563 -0.074982 4 8 0 1.177586 8.315609 4.491147 5 7 0 1.079828 11.286290 4.981162 6 7 0 2.364992 11.070291 5.328391 7 7 0 2.159978 13.023994 4.212453 8 7 0 -0.480229 7.326215 6.511738 9 7 0 3.576362 4.014585 12.029178 10 6 0 2.968588 12.139610 4.846980 11 6 0 0.978605 12.447412 4.314605 12 6 0 0.046879 10.313645 5.240527 13 6 0 0.063547 9.133606 4.239015 14 6 0 -1.257825 8.318814 4.395544 15 6 0 -1.261714 7.089064 3.486857 16 6 0 -1.427503 7.895019 5.824000 17 6 0 -2.170439 7.374853 8.072035 18 6 0 -0.877056 7.027932 7.795430 19 6 0 2.820368 4.524941 11.313515 20 6 0 0.069207 6.385528 8.712603 21 6 0 -0.208772 6.272155 10.078873 22 6 0 0.686829 5.661147 10.934428 23 6 0 1.889665 5.153224 10.432863 24 6 0 2.180746 5.263804 9.070532 25 6 0 1.275244 5.874550 8.223245 26 6 0 0.192237 9.629927 2.811445 27 6 0 1.221024 9.172605 1.994433 28 6 0 1.316981 9.629085 0.693065 29 6 0 0.422671 10.534035 0.153054 30 6 0 -0.605853 11.000346 0.960011 31 6 0 -0.699051 10.542217 2.258821 32 1 0 4.029059 12.289112 4.964827 33 1 0 0.039474 12.822853 3.943745 34 1 0 0.993771 7.855472 5.327940 35 1 0 -2.085064 8.974367 4.124944 36 1 0 -2.727314 7.232101 8.981712 37 1 0 -1.126474 6.675081 10.482843 38 1 0 0.465410 5.580138 11.988536 39 1 0 3.109656 4.870340 8.684123 40 1 0 1.494064 5.954968 7.169060 41 1 0 1.937971 8.466344 2.381132 42 1 0 0.532959 10.865635 -0.868449 43 1 0 -1.330832 11.713245 0.596393 44 1 0 -0.907602 10.831382 5.208783 45 1 0 0.198760 9.920686 6.242959 46 1 0 -0.410910 6.452188 3.721431 47 1 0 -2.176933 6.517084 3.627398 48 1 0 -1.196976 7.386880 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848553 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647504 4.215518 4.784173 0.000000 5 N 5.382290 3.403403 5.619234 3.012411 0.000000 6 N 6.200830 4.667688 5.727442 3.114351 1.348655 7 N 7.487675 4.501057 5.766202 4.817848 2.185693 8 N 2.551119 5.225415 7.391478 2.794644 4.523122 9 N 9.328489 12.568879 13.216748 9.004157 10.430000 10 C 7.363534 5.129250 5.784039 4.237604 2.076915 11 C 6.297477 3.289575 5.639166 4.140357 1.342665 12 C 3.966709 2.904189 5.893054 2.414999 1.442322 13 C 3.993439 2.856276 4.868839 1.404910 2.493523 14 C 2.844563 3.066287 5.789369 2.437289 3.822759 15 C 3.753053 3.991195 5.464005 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300907 17 C 1.711941 6.242773 9.474707 4.991698 5.951224 18 C 2.538429 6.274703 8.761424 4.098531 5.466545 19 C 8.171747 11.458937 12.310113 7.975750 9.425710 20 C 3.975516 7.546839 9.489558 4.772254 6.241993 21 C 4.688369 8.631364 10.858373 6.109040 7.265582 22 C 6.059778 9.846206 11.670425 6.985905 8.199881 23 C 6.749153 10.108047 11.258215 6.768435 8.245688 24 C 6.283957 9.206184 9.946382 5.593800 7.362425 25 C 4.971844 7.897077 8.990178 4.460589 6.311593 26 C 5.203819 2.363852 3.615359 2.349413 2.870371 27 C 6.352173 3.613595 2.343332 2.640059 3.661714 28 C 7.502884 4.066654 1.343935 4.021204 4.603298 29 C 7.740381 3.611749 2.347312 4.930554 4.930353 30 C 6.833071 2.344152 3.602620 4.780941 4.369547 31 C 5.530500 1.355880 4.054957 3.669172 3.336045 32 H 8.282712 6.174910 6.167508 4.913654 3.115106 33 H 6.210102 2.658158 5.889390 4.680834 2.125935 34 H 4.140273 4.753597 5.716968 0.972490 3.449373 35 H 2.844578 2.359427 6.089890 3.348575 4.011812 36 H 2.442512 7.132026 10.548226 6.048752 6.850925 37 H 4.410669 8.648156 11.383379 6.625741 7.509960 38 H 6.753321 10.704438 12.722733 8.012542 9.057647 39 H 7.106749 9.643717 9.790061 5.760539 7.680920 40 H 4.914955 7.284212 7.969036 3.583853 5.777671 41 H 6.501523 4.497581 2.583818 2.247903 3.930479 42 H 8.764327 4.498188 2.587387 5.970213 5.890158 43 H 7.268916 2.557516 4.499190 5.745015 5.021929 44 H 3.696891 2.323566 6.410418 3.345464 2.051494 45 H 3.624449 3.890423 6.706646 2.569673 2.057495 46 H 4.224060 4.805362 5.409995 2.566733 5.213229 47 H 3.538575 4.577031 6.401584 3.903019 5.931652 48 H 4.648400 3.725024 4.678879 3.271176 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687457 0.000000 9 N 9.805659 12.011527 7.606903 0.000000 10 C 1.318912 1.355953 6.150977 10.861371 0.000000 11 C 2.201429 1.318532 5.760403 11.720731 2.082834 12 C 2.440058 3.587216 3.289157 9.910660 3.467768 13 C 3.199083 4.419372 2.954254 9.961469 4.224328 14 C 4.643881 5.818387 2.463369 10.008402 5.715316 15 C 5.691608 6.888967 3.133187 10.287402 6.727064 16 C 4.971016 6.463241 1.301480 8.865702 6.188436 17 C 6.461731 8.097017 2.300805 7.744424 7.714498 18 C 5.739148 7.616696 1.376340 6.843815 7.043550 19 C 8.880917 11.094823 6.465148 1.159381 9.991057 20 C 6.218563 8.288058 2.455724 5.377841 7.513915 21 C 7.225887 9.252739 3.729502 4.819497 8.479112 22 C 7.968859 10.078027 4.867716 3.501292 9.177904 23 C 7.829001 10.035716 5.070849 2.586439 9.009759 24 C 6.910344 9.155430 4.228682 3.501697 8.107761 25 C 6.046772 8.245226 2.849258 4.820761 7.315569 26 C 3.623607 4.165876 4.410381 11.311541 4.260285 27 C 4.003142 4.542515 5.168119 11.526009 4.471478 28 C 4.966050 4.962071 6.510770 12.850482 5.126943 29 C 5.553764 5.069207 7.179011 13.910116 5.576066 30 C 5.283328 4.724760 6.658580 13.741115 5.402137 31 C 4.369150 4.260275 5.336464 12.503959 4.764641 32 H 2.094475 2.144663 6.881639 10.889343 1.077422 33 H 3.224400 2.146905 6.089147 12.468737 3.140440 34 H 3.495041 5.414608 1.963202 8.144248 4.741842 35 H 5.064008 5.867497 3.314919 10.914582 6.006621 36 H 7.349151 8.954188 3.340512 7.705568 8.580382 37 H 7.620799 9.509324 4.075695 5.620147 8.854014 38 H 8.837857 10.897248 5.825662 3.482905 10.014709 39 H 7.089066 9.347716 4.861877 3.484182 8.221061 40 H 5.505734 7.691300 2.492032 5.632211 6.768757 41 H 3.955910 4.916828 4.920313 10.751152 4.542627 42 H 6.465218 5.755109 8.247496 14.918041 6.342036 43 H 6.038568 5.194199 7.413559 14.630737 6.060881 44 H 3.283482 3.900034 3.763845 10.634493 4.106971 45 H 2.617362 4.195218 2.695282 8.931436 3.813703 46 H 5.622706 7.073839 2.924814 9.531994 6.710784 47 H 6.652380 7.841618 3.442806 10.485839 7.718586 48 H 5.881079 6.795670 4.132938 11.228244 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866522 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499626 2.477758 17 C 7.054474 4.644398 4.772415 3.903910 4.683088 18 C 6.703013 4.263460 4.238713 3.656582 4.326141 19 C 10.730441 8.836431 8.881914 8.881636 9.192099 20 C 7.544258 5.242701 5.250233 4.912800 5.438265 21 C 8.530559 6.309404 6.508916 6.131032 6.725377 22 C 9.484755 7.380770 7.568025 7.321330 7.829564 23 C 9.563905 7.548917 7.585637 7.508453 7.869285 24 C 8.698747 6.687542 6.542281 6.558381 6.808782 25 C 7.652971 5.487353 5.288075 5.200208 5.508590 26 C 3.288782 2.527655 1.516856 2.516161 3.004353 27 C 4.020737 3.635618 2.525752 3.555135 3.568257 28 C 4.601415 4.770870 3.793463 4.696253 4.572379 29 C 4.613955 5.106092 4.334196 5.072474 5.081262 30 C 3.982187 4.384112 3.832061 4.406651 4.702471 31 C 3.266580 3.082081 2.546941 3.133900 3.707954 32 H 3.122998 4.453790 5.119503 6.636151 7.564203 33 H 1.077247 2.824505 3.701123 4.708872 5.897302 34 H 4.702445 2.635690 1.919557 2.480672 3.010677 35 H 4.635092 2.753792 2.157522 1.089632 2.153933 36 H 7.919292 5.584668 5.822181 4.936930 5.688750 37 H 8.706223 6.488280 6.815121 6.306689 7.009528 38 H 10.310773 8.253295 8.534852 8.253691 8.805586 39 H 9.002560 7.132217 6.871186 7.025580 7.144451 40 H 7.110938 4.981129 4.553601 4.566514 4.736993 41 H 4.528532 3.894212 2.722211 3.780573 3.654792 42 H 5.437340 6.153093 5.413544 6.115784 6.037551 43 H 4.438197 5.042316 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134654 45 H 3.272774 1.087361 2.157213 2.846151 4.212738 46 H 6.182662 4.174694 2.771823 2.157773 1.088349 47 H 6.752664 4.686299 3.498574 2.163571 1.088366 48 H 5.818010 4.236221 2.805294 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828302 7.188267 6.530936 10.535842 7.363986 28 C 6.071711 8.467164 7.875493 11.878822 8.740171 29 C 6.522820 8.911504 8.508112 12.900157 9.518452 30 C 5.828941 8.134680 7.910537 12.683253 9.047372 31 C 4.499866 6.781639 6.560177 11.427221 7.714893 32 H 7.058350 8.499321 7.730608 10.101936 8.036079 33 H 5.474572 7.183815 7.018306 11.441251 8.011370 34 H 2.471883 4.215836 3.205202 7.089146 3.804142 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103292 6.269612 9.803099 6.921676 42 H 7.580028 9.971267 9.580130 13.922531 10.586924 43 H 6.474262 8.683997 8.601407 13.555842 9.809054 44 H 3.044834 4.662677 4.599773 9.536074 5.744260 45 H 2.631271 3.929362 3.454790 7.854771 4.314310 46 H 2.745181 4.782782 4.140802 8.473203 5.014653 47 H 2.699150 4.526655 4.395809 9.381793 5.560734 48 H 3.427842 5.713708 5.375102 10.150651 6.475178 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054208 9.000452 7.886276 6.675577 27 C 8.707186 9.619730 9.370678 8.140698 7.048276 28 C 10.084160 11.001234 10.734289 9.485975 8.414386 29 C 10.820546 11.834392 11.695284 10.506549 9.357652 30 C 10.279451 11.387145 11.408391 10.317635 9.086632 31 C 8.923396 10.050455 10.127075 9.085938 7.826832 32 H 8.961944 9.525574 9.241067 8.344341 7.703725 33 H 8.978478 10.028896 10.215433 9.381269 8.253494 34 H 5.150180 6.028431 5.845083 4.704534 3.519384 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287230 9.088088 8.706863 7.420463 6.425487 42 H 11.895127 12.900320 12.735459 11.527317 10.398115 43 H 10.990081 12.147995 12.254044 11.213273 9.952429 44 H 6.707658 7.877597 8.207142 7.446403 6.198546 45 H 5.309623 6.355451 6.568344 5.797412 4.631583 46 H 6.363202 7.338808 7.212716 6.061503 4.841808 47 H 6.749457 7.894710 8.044357 7.084334 5.783787 48 H 7.780929 8.868500 8.852820 7.736635 6.467088 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382440 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140965 5.140128 5.716561 6.264144 6.259543 33 H 3.391197 4.303509 4.732769 4.444645 3.555369 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256936 9.529088 9.938329 9.113065 37 H 8.325891 9.154314 10.513628 11.135345 10.472025 38 H 10.034660 10.647012 12.029415 12.830493 12.335098 39 H 8.102675 8.174862 9.471872 10.586617 10.537737 40 H 5.847126 6.099549 7.447752 8.446306 8.271505 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862814 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668931 6.124808 5.451845 46 H 3.360042 3.611980 4.716915 5.485403 5.324396 47 H 3.996066 4.611343 5.522889 5.913113 5.448201 48 H 2.664161 3.039037 3.795498 4.215038 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720938 0.000000 33 H 2.930135 4.152623 0.000000 34 H 4.416303 5.385350 5.244193 0.000000 35 H 2.803854 7.005386 4.399698 3.489750 0.000000 36 H 7.763245 9.346512 8.018275 5.252153 5.199632 37 H 9.097909 9.409854 9.050654 5.697524 6.828506 38 H 10.983876 10.346130 10.833144 7.058317 8.936543 39 H 9.378749 8.349649 9.753957 4.965072 8.038300 40 H 7.068454 7.169814 7.725694 2.692941 5.585121 41 H 3.358286 5.065737 5.002522 3.154102 4.414043 42 H 3.376724 6.948101 5.218375 6.904250 5.946840 43 H 2.129348 6.938535 3.783349 6.532513 4.530010 44 H 2.971428 5.153165 2.542289 3.533477 2.451455 45 H 4.131067 4.681266 3.705986 2.394663 3.255359 46 H 4.353227 7.438349 6.390434 2.554056 3.054014 47 H 4.500982 8.580173 6.691433 3.838814 2.508831 48 H 3.199623 7.596617 5.773579 3.653534 2.478211 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845177 10.139074 7.350632 5.424787 42 H 10.993526 12.213364 13.901190 11.568688 9.467836 43 H 9.609598 11.098051 13.062251 11.487151 9.183558 44 H 5.522786 6.718515 8.684801 7.984383 5.778417 45 H 4.826092 5.501528 7.205770 6.319698 4.273452 46 H 5.800392 6.802823 8.359033 6.286886 3.970176 47 H 5.429811 6.937258 8.818644 7.498684 5.131819 48 H 6.718284 8.072717 9.857309 7.990350 5.624796 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478133 7.181694 6.118547 1.767180 0.000000 46 H 3.372012 6.437110 6.187959 4.651479 4.331314 47 H 4.720723 6.816601 6.074782 4.767091 4.906077 48 H 3.316145 5.104180 4.705439 4.427652 4.776659 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972641061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574134971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000020 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2590 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2723 401. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000093 0.000005444 0.000002134 2 9 0.000002788 0.000004109 0.000001968 3 9 -0.000002534 -0.000002229 -0.000001180 4 8 -0.000000800 -0.000001406 -0.000000631 5 7 0.000004442 -0.000001179 0.000000332 6 7 0.000004421 -0.000003738 -0.000001139 7 7 0.000007238 -0.000003076 -0.000000624 8 7 -0.000001483 0.000001249 0.000000325 9 7 -0.000003559 -0.000007226 -0.000003237 10 6 0.000005786 -0.000004173 -0.000000370 11 6 0.000006050 -0.000001115 0.000000575 12 6 0.000003188 0.000000661 0.000000642 13 6 -0.000000061 0.000000879 0.000000390 14 6 -0.000000874 0.000003183 0.000000867 15 6 -0.000003920 0.000003244 0.000000733 16 6 -0.000000677 0.000002869 0.000001242 17 6 -0.000000266 0.000003812 0.000001402 18 6 -0.000001042 0.000001597 0.000000310 19 6 -0.000003135 -0.000005747 -0.000002515 20 6 -0.000001659 -0.000000280 -0.000000349 21 6 -0.000000890 -0.000000099 -0.000000127 22 6 -0.000001500 -0.000001877 -0.000000879 23 6 -0.000002563 -0.000003918 -0.000001806 24 6 -0.000003354 -0.000004022 -0.000002080 25 6 -0.000002780 -0.000002327 -0.000001288 26 6 0.000000283 0.000000781 0.000000395 27 6 -0.000001107 -0.000000832 -0.000000406 28 6 -0.000001333 -0.000000493 -0.000000513 29 6 0.000000091 0.000001002 0.000000434 30 6 0.000001337 0.000002705 0.000001264 31 6 0.000001343 0.000002682 0.000001001 32 1 0.000006322 -0.000006400 -0.000001586 33 1 0.000006579 0.000001039 0.000001203 34 1 -0.000001319 -0.000001102 -0.000000582 35 1 -0.000000123 0.000004557 0.000001711 36 1 0.000000079 0.000004548 0.000001753 37 1 0.000000087 0.000001370 0.000000535 38 1 -0.000000850 -0.000001765 -0.000000756 39 1 -0.000004250 -0.000005624 -0.000002696 40 1 -0.000003368 -0.000002429 -0.000001337 41 1 -0.000002166 -0.000002091 -0.000001056 42 1 -0.000000082 0.000001108 0.000000421 43 1 0.000002379 0.000004052 0.000001857 44 1 0.000003896 0.000002246 0.000001346 45 1 0.000002959 0.000000049 0.000000379 46 1 -0.000004775 0.000001717 0.000000021 47 1 -0.000004734 0.000004875 0.000001207 48 1 -0.000003970 0.000003368 0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007238 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000064 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 25 DE= -2.00D-11 DEPred=-7.50D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 5.68D-05 DXMaxT set to 1.06D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00244 0.00341 0.00369 0.00670 Eigenvalues --- 0.00859 0.01114 0.01333 0.01680 0.01770 Eigenvalues --- 0.01833 0.01877 0.01936 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02235 0.02241 Eigenvalues --- 0.02249 0.02256 0.02262 0.02274 0.02282 Eigenvalues --- 0.02297 0.02308 0.02316 0.02322 0.02554 Eigenvalues --- 0.02620 0.02650 0.02996 0.03816 0.04678 Eigenvalues --- 0.04817 0.04966 0.05377 0.05500 0.05624 Eigenvalues --- 0.05697 0.05973 0.05995 0.06560 0.06872 Eigenvalues --- 0.07500 0.08315 0.08576 0.09619 0.12758 Eigenvalues --- 0.15495 0.15695 0.15886 0.15959 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16057 0.16117 0.16290 0.16529 0.17017 Eigenvalues --- 0.19054 0.19432 0.20664 0.22040 0.22265 Eigenvalues --- 0.22754 0.23037 0.23093 0.23600 0.23966 Eigenvalues --- 0.24149 0.24561 0.24869 0.24991 0.25092 Eigenvalues --- 0.25132 0.25485 0.25800 0.26193 0.26368 Eigenvalues --- 0.29400 0.29978 0.30837 0.31079 0.32659 Eigenvalues --- 0.33480 0.34294 0.34698 0.34947 0.35027 Eigenvalues --- 0.35099 0.35155 0.35343 0.35837 0.35948 Eigenvalues --- 0.35967 0.35994 0.36029 0.36048 0.36210 Eigenvalues --- 0.36389 0.36468 0.36606 0.36887 0.38419 Eigenvalues --- 0.38999 0.40396 0.41287 0.42208 0.42926 Eigenvalues --- 0.43383 0.44107 0.46112 0.46269 0.46788 Eigenvalues --- 0.47228 0.47529 0.47736 0.47916 0.48400 Eigenvalues --- 0.48866 0.49457 0.50130 0.52539 0.52942 Eigenvalues --- 0.53406 0.53893 0.54516 0.56017 0.60158 Eigenvalues --- 0.64417 0.67175 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.97205753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85714439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 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1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97148 A16 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 -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 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.886616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902447 8.102863 6.706422 2 9 0 -1.699278 11.030199 3.033315 3 9 0 2.320425 9.171545 -0.074990 4 8 0 1.177582 8.315609 4.491145 5 7 0 1.079843 11.286288 4.981158 6 7 0 2.365005 11.070280 5.328391 7 7 0 2.160011 13.023976 4.212437 8 7 0 -0.480228 7.326229 6.511745 9 7 0 3.576370 4.014603 12.029183 10 6 0 2.968611 12.139592 4.846978 11 6 0 0.978632 12.447405 4.314591 12 6 0 0.046886 10.313652 5.240526 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257829 8.318825 4.395550 15 6 0 -1.261727 7.089076 3.486862 16 6 0 -1.427505 7.895026 5.824006 17 6 0 -2.170449 7.374830 8.072031 18 6 0 -0.877060 7.027928 7.795432 19 6 0 2.820374 4.524955 11.313520 20 6 0 0.069205 6.385527 8.712605 21 6 0 -0.208798 6.272106 10.078866 22 6 0 0.686805 5.661102 10.934422 23 6 0 1.889668 5.153233 10.432867 24 6 0 2.180773 5.263862 9.070545 25 6 0 1.275269 5.874603 8.223257 26 6 0 0.192233 9.629928 2.811445 27 6 0 1.221014 9.172599 1.994430 28 6 0 1.316967 9.629075 0.693060 29 6 0 0.422659 10.534027 0.153050 30 6 0 -0.605859 11.000346 0.960010 31 6 0 -0.699053 10.542220 2.258822 32 1 0 4.029083 12.289087 4.964828 33 1 0 0.039506 12.822853 3.943726 34 1 0 0.993769 7.855478 5.327942 35 1 0 -2.085067 8.974382 4.124955 36 1 0 -2.727328 7.232064 8.981703 37 1 0 -1.126522 6.674988 10.482830 38 1 0 0.465367 5.580054 11.988523 39 1 0 3.109704 4.870440 8.684144 40 1 0 1.494108 5.955057 7.169080 41 1 0 1.937959 8.466336 2.381128 42 1 0 0.532944 10.865624 -0.868454 43 1 0 -1.330836 11.713247 0.596394 44 1 0 -0.907590 10.831397 5.208780 45 1 0 0.198764 9.920695 6.242959 46 1 0 -0.410924 6.452197 3.721430 47 1 0 -2.176948 6.517099 3.627406 48 1 0 -1.196994 7.386893 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848570 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647511 4.215518 4.784173 0.000000 5 N 5.382320 3.403409 5.619236 3.012408 0.000000 6 N 6.200853 4.667695 5.727452 3.114349 1.348655 7 N 7.487710 4.501065 5.766193 4.817838 2.185693 8 N 2.551119 5.225414 7.391477 2.794643 4.523116 9 N 9.328490 12.568878 13.216750 9.004158 10.429991 10 C 7.363562 5.129261 5.784049 4.237600 2.076915 11 C 6.297514 3.289582 5.639157 4.140349 1.342665 12 C 3.966738 2.904188 5.893055 2.414999 1.442322 13 C 3.993450 2.856276 4.868839 1.404911 2.493522 14 C 2.844563 3.066286 5.789366 2.437289 3.822759 15 C 3.753038 3.991191 5.463998 2.909157 5.033136 16 C 1.731274 4.206082 7.104550 2.956330 4.300911 17 C 1.711941 6.242787 9.474708 4.991705 5.951252 18 C 2.538429 6.274709 8.761424 4.098535 5.466556 19 C 8.171748 11.458938 12.310115 7.975752 9.425703 20 C 3.975516 7.546843 9.489558 4.772257 6.241998 21 C 4.688368 8.631383 10.858384 6.109057 7.265620 22 C 6.059778 9.846222 11.670436 6.985920 8.199911 23 C 6.749154 10.108048 11.258217 6.768438 8.245684 24 C 6.283959 9.206171 9.946372 5.593787 7.362387 25 C 4.971845 7.897063 8.990166 4.460573 6.311555 26 C 5.203828 2.363852 3.615359 2.349413 2.870372 27 C 6.352176 3.613594 2.343332 2.640058 3.661715 28 C 7.502887 4.066654 1.343935 4.021203 4.603300 29 C 7.740386 3.611749 2.347312 4.930554 4.930357 30 C 6.833080 2.344152 3.602621 4.780941 4.369553 31 C 5.530511 1.355880 4.054957 3.669172 3.336049 32 H 8.282737 6.174922 6.167523 4.913650 3.115106 33 H 6.210144 2.658162 5.889373 4.680826 2.125935 34 H 4.140279 4.753596 5.716968 0.972490 3.449366 35 H 2.844579 2.359427 6.089890 3.348575 4.011814 36 H 2.442511 7.132043 10.548227 6.048761 6.850959 37 H 4.410668 8.648190 11.383400 6.625769 7.510028 38 H 6.753320 10.704463 12.722751 8.012564 9.057695 39 H 7.106751 9.643693 9.790041 5.760514 7.680856 40 H 4.914959 7.284184 7.969011 3.583814 5.777598 41 H 6.501524 4.497581 2.583818 2.247902 3.930477 42 H 8.764332 4.498188 2.587387 5.970212 5.890163 43 H 7.268926 2.557516 4.499190 5.745015 5.021935 44 H 3.696929 2.323562 6.410415 3.345465 2.051494 45 H 3.624475 3.890421 6.706650 2.569676 2.057495 46 H 4.224046 4.805357 5.409984 2.566733 5.213227 47 H 3.538550 4.577028 6.401577 3.903019 5.931652 48 H 4.648386 3.725018 4.678873 3.271178 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849081 6.687451 0.000000 9 N 9.805641 12.011511 7.606904 0.000000 10 C 1.318912 1.355953 6.150968 10.861349 0.000000 11 C 2.201429 1.318532 5.760399 11.720722 2.082834 12 C 2.440057 3.587216 3.289155 9.910658 3.467768 13 C 3.199084 4.419368 2.954253 9.961470 4.224328 14 C 4.643880 5.818385 2.463370 10.008405 5.715317 15 C 5.691608 6.888961 3.133194 10.287411 6.727064 16 C 4.971016 6.463246 1.301480 8.865702 6.188437 17 C 6.461753 8.097049 2.300805 7.744425 7.714523 18 C 5.739153 7.616708 1.376340 6.843816 7.043556 19 C 8.880901 11.094810 6.465149 1.159381 9.991038 20 C 6.218561 8.288062 2.455724 5.377842 7.513913 21 C 7.225922 9.252783 3.729504 4.819498 8.479149 22 C 7.968886 10.078062 4.867719 3.501293 9.177933 23 C 7.828989 10.035708 5.070850 2.586439 9.009745 24 C 6.910293 9.155382 4.228681 3.501697 8.107705 25 C 6.046721 8.245179 2.849256 4.820761 7.315515 26 C 3.623613 4.165872 4.410380 11.311541 4.260291 27 C 4.003149 4.542507 5.168118 11.526010 4.471484 28 C 4.966060 4.962065 6.510769 12.850483 5.126954 29 C 5.553776 5.069207 7.179009 13.910116 5.576080 30 C 5.283340 4.724764 6.658580 13.741115 5.402151 31 C 4.369159 4.260278 5.336463 12.503959 4.764652 32 H 2.094475 2.144663 6.881627 10.889314 1.077422 33 H 3.224400 2.146904 6.089148 12.468733 3.140440 34 H 3.495031 5.414596 1.963201 8.144248 4.741832 35 H 5.064009 5.867500 3.314918 10.914582 6.006624 36 H 7.349180 8.954230 3.340512 7.705570 8.580414 37 H 7.620865 9.509404 4.075699 5.620147 8.854086 38 H 8.837905 10.897307 5.825665 3.482906 10.014761 39 H 7.088982 9.347632 4.861875 3.484182 8.220969 40 H 5.505643 7.691214 2.492028 5.632210 6.768662 41 H 3.955914 4.916816 4.920312 10.751153 4.542629 42 H 6.465231 5.755109 8.247494 14.918042 6.342053 43 H 6.038580 5.194208 7.413558 14.630737 6.060898 44 H 3.283481 3.900036 3.763849 10.634495 4.106971 45 H 2.617361 4.195219 2.695279 8.931436 3.813702 46 H 5.622703 7.073830 2.924823 9.532006 6.710781 47 H 6.652379 7.841615 3.442813 10.485848 7.718586 48 H 5.881081 6.795664 4.132944 11.228255 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866518 3.896883 2.549942 1.529056 0.000000 16 C 5.365816 2.892063 2.503899 1.499627 2.477757 17 C 7.054508 4.644423 4.772425 3.903910 4.683077 18 C 6.703027 4.263473 4.238718 3.656583 4.326140 19 C 10.730435 8.836430 8.881915 8.881638 9.192108 20 C 7.544265 5.242708 5.250237 4.912802 5.438268 21 C 8.530602 6.309438 6.508934 6.131036 6.725372 22 C 9.484789 7.380797 7.568039 7.321334 7.829562 23 C 9.563903 7.548919 7.585639 7.508456 7.869293 24 C 8.698708 6.687518 6.542269 6.558381 6.808799 25 C 7.652933 5.487328 5.288060 5.200207 5.508606 26 C 3.288776 2.527655 1.516856 2.516160 3.004350 27 C 4.020727 3.635618 2.525752 3.555133 3.568252 28 C 4.601407 4.770870 3.793463 4.696250 4.572372 29 C 4.613951 5.106093 4.334196 5.072472 5.081254 30 C 3.982186 4.384113 3.832061 4.406649 4.702465 31 C 3.266580 3.082082 2.546941 3.133899 3.707949 32 H 3.122998 4.453789 5.119503 6.636150 7.564202 33 H 1.077247 2.824506 3.701119 4.708874 5.897298 34 H 4.702436 2.635688 1.919557 2.480673 3.010683 35 H 4.635095 2.753791 2.157521 1.089632 2.153933 36 H 7.919334 5.584698 5.822193 4.936930 5.688736 37 H 8.706298 6.488336 6.815151 6.306696 7.009516 38 H 10.310828 8.253335 8.534874 8.253697 8.805580 39 H 9.002492 7.132175 6.871162 7.025578 7.144474 40 H 7.110865 4.981076 4.553568 4.566511 4.737020 41 H 4.528521 3.894213 2.722211 3.780571 3.654789 42 H 5.437336 6.153094 5.413544 6.115782 6.037543 43 H 4.438201 5.042316 4.676273 5.095196 5.453672 44 H 2.639866 1.086321 2.183123 2.664025 4.134656 45 H 3.272775 1.087361 2.157213 2.846150 4.212739 46 H 6.182655 4.174695 2.771822 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163572 1.088366 48 H 5.818004 4.236221 2.805294 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714123 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392499 3.763927 2.446766 2.417166 23 C 6.305765 5.195536 4.257385 1.427058 2.791404 24 C 5.521115 4.938254 3.753424 2.446632 2.417639 25 C 4.140471 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192051 5.723104 10.259296 6.735352 27 C 4.828302 7.188271 6.530938 10.535843 7.363987 28 C 6.071710 8.467167 7.875495 11.878824 8.740173 29 C 6.522819 8.911509 8.508114 12.900158 9.518454 30 C 5.828942 8.134688 7.910541 12.683254 9.047375 31 C 4.499868 6.781649 6.560182 11.427222 7.714897 32 H 7.058349 8.499342 7.730611 10.101912 8.036074 33 H 5.474582 7.183854 7.018325 11.441250 8.011383 34 H 2.471884 4.215842 3.205206 7.089147 3.804144 35 H 2.117586 4.259726 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598698 2.934218 37 H 4.825321 2.718734 2.721930 4.570632 2.155747 38 H 6.851520 5.050510 4.634702 2.667381 3.396671 39 H 6.157498 5.875940 4.619400 2.667713 3.397195 40 H 3.756132 4.032376 2.676903 4.580454 2.144324 41 H 4.848314 7.103294 6.269612 9.803100 6.921677 42 H 7.580028 9.971271 9.580132 13.922532 10.586926 43 H 6.474263 8.684006 8.601411 13.555843 9.809057 44 H 3.044846 4.662711 4.599791 9.536078 5.744273 45 H 2.631274 3.929390 3.454804 7.854772 4.314319 46 H 2.745181 4.782772 4.140802 8.473216 5.014658 47 H 2.699148 4.526636 4.395804 9.381802 5.560734 48 H 3.427842 5.713698 5.375102 10.150661 6.475181 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015685 9.054222 9.000454 7.886264 6.675564 27 C 8.707200 9.619743 9.370679 8.140686 7.048263 28 C 10.084174 11.001246 10.734291 9.485964 8.414373 29 C 10.820561 11.834406 11.695286 10.506537 9.357640 30 C 10.279467 11.387160 11.408392 10.317624 9.086619 31 C 8.923414 10.050470 10.127076 9.085925 7.826819 32 H 8.961980 9.525600 9.241048 8.344276 7.703665 33 H 8.978524 10.028933 10.215436 9.381239 8.253465 34 H 5.150195 6.028443 5.845085 4.704522 3.519369 35 H 6.802333 8.064114 8.377915 7.511605 6.139753 36 H 2.910031 4.235249 5.267264 5.288778 4.294034 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287242 9.088100 8.706865 7.420452 6.425474 42 H 11.895142 12.900333 12.735461 11.527306 10.398103 43 H 10.990099 12.148011 12.254046 11.213261 9.952417 44 H 6.707696 7.877628 8.207149 7.446386 6.198528 45 H 5.309660 6.355481 6.568347 5.797387 4.631555 46 H 6.363197 7.338807 7.212726 6.061524 4.841829 47 H 6.749442 7.894700 8.044364 7.084356 5.783809 48 H 7.780927 8.868501 8.852829 7.736651 6.467103 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140972 5.140136 5.716575 6.264162 6.259561 33 H 3.391188 4.303495 4.732753 4.444632 3.555360 34 H 3.181807 3.591484 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949466 4.038498 36 H 7.235031 8.256941 9.529092 9.938335 9.113075 37 H 8.325919 9.154339 10.513652 11.135371 10.472054 38 H 10.034682 10.647032 12.029434 12.830514 12.335120 39 H 8.102652 8.174839 9.471850 10.586595 10.537714 40 H 5.847096 6.099521 7.447726 8.446280 8.271478 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898336 4.196977 5.175516 5.236258 4.262820 45 H 3.443817 4.433355 5.668933 6.124810 5.451845 46 H 3.360037 3.611972 4.716905 5.485393 5.324387 47 H 3.996063 4.611339 5.522883 5.913106 5.448195 48 H 2.664157 3.039033 3.795492 4.215030 3.949990 31 32 33 34 35 31 C 0.000000 32 H 5.720951 0.000000 33 H 2.930129 4.152623 0.000000 34 H 4.416303 5.385338 5.244186 0.000000 35 H 2.803855 7.005389 4.399703 3.489750 0.000000 36 H 7.763257 9.346542 8.018323 5.252159 5.199632 37 H 9.097940 9.409926 9.050732 5.697548 6.828513 38 H 10.983900 10.346182 10.833202 7.058335 8.936547 39 H 9.378725 8.349544 9.753900 4.965050 8.038295 40 H 7.068426 7.169711 7.725632 2.692903 5.585115 41 H 3.358287 5.065741 5.002507 3.154102 4.414043 42 H 3.376724 6.948122 5.218362 6.904249 5.946840 43 H 2.129348 6.938554 3.783344 6.532513 4.530010 44 H 2.971424 5.153165 2.542292 3.533477 2.451456 45 H 4.131067 4.681265 3.705989 2.394663 3.255354 46 H 4.353221 7.438345 6.390427 2.554063 3.054014 47 H 4.500978 8.580172 6.691432 3.838818 2.508831 48 H 3.199616 7.596620 5.773571 3.653541 2.478211 36 37 38 39 40 36 H 0.000000 37 H 2.264133 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303710 4.943407 4.291270 0.000000 40 H 4.768320 4.285667 4.942264 2.466164 0.000000 41 H 8.176547 8.845199 10.139092 7.350610 5.424759 42 H 10.993531 12.213390 13.901211 11.568666 9.467811 43 H 9.609610 11.098082 13.062274 11.487128 9.183532 44 H 5.522824 6.718576 8.684845 7.984348 5.778375 45 H 4.826124 5.501591 7.205814 6.319654 4.273394 46 H 5.800379 6.802811 8.359028 6.286916 3.970212 47 H 5.429787 6.937230 8.818625 7.498718 5.131861 48 H 6.718271 8.072709 9.857306 7.990371 5.624819 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245725 4.714966 0.000000 45 H 4.478136 7.181696 6.118547 1.767179 0.000000 46 H 3.372005 6.437100 6.187951 4.651481 4.331316 47 H 4.720720 6.816593 6.074776 4.767094 4.906077 48 H 3.316144 5.104171 4.705430 4.427651 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389275 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5967020281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5568514282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000022 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1212 314. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000187 0.000005390 0.000002044 2 9 0.000002786 0.000004215 0.000001917 3 9 -0.000002553 -0.000002194 -0.000001172 4 8 -0.000001023 -0.000001250 -0.000000470 5 7 0.000004512 -0.000001181 0.000000053 6 7 0.000004509 -0.000003362 -0.000000167 7 7 0.000006801 -0.000002647 0.000000493 8 7 -0.000001418 0.000001241 0.000000199 9 7 -0.000003594 -0.000007217 -0.000003217 10 6 0.000006015 -0.000004912 -0.000001738 11 6 0.000006280 -0.000000866 0.000000122 12 6 0.000002991 0.000000430 0.000000552 13 6 0.000000218 0.000000795 0.000000279 14 6 -0.000000975 0.000003152 0.000001095 15 6 -0.000003858 0.000003234 0.000000775 16 6 -0.000001028 0.000002938 0.000000886 17 6 -0.000000286 0.000003830 0.000001410 18 6 -0.000001121 0.000001486 0.000000572 19 6 -0.000003062 -0.000005771 -0.000002534 20 6 -0.000001600 -0.000000260 -0.000000269 21 6 -0.000000863 -0.000000143 -0.000000201 22 6 -0.000001415 -0.000001830 -0.000000928 23 6 -0.000002675 -0.000003867 -0.000001807 24 6 -0.000003392 -0.000004098 -0.000002055 25 6 -0.000002790 -0.000002303 -0.000001209 26 6 0.000000242 0.000000874 0.000000269 27 6 -0.000001175 -0.000000751 -0.000000407 28 6 -0.000001237 -0.000000634 -0.000000408 29 6 0.000000045 0.000001079 0.000000395 30 6 0.000001335 0.000002700 0.000001245 31 6 0.000001429 0.000002515 0.000001100 32 1 0.000006277 -0.000006381 -0.000001552 33 1 0.000006599 0.000000849 0.000001229 34 1 -0.000001256 -0.000001097 -0.000000656 35 1 -0.000000083 0.000004544 0.000001734 36 1 0.000000100 0.000004583 0.000001757 37 1 0.000000102 0.000001441 0.000000553 38 1 -0.000000818 -0.000001733 -0.000000756 39 1 -0.000004276 -0.000005654 -0.000002688 40 1 -0.000003390 -0.000002460 -0.000001376 41 1 -0.000002166 -0.000002081 -0.000001079 42 1 -0.000000078 0.000001123 0.000000406 43 1 0.000002369 0.000004069 0.000001845 44 1 0.000003886 0.000002211 0.000001364 45 1 0.000003009 0.000000045 0.000000426 46 1 -0.000004815 0.000001717 0.000000007 47 1 -0.000004749 0.000004847 0.000001203 48 1 -0.000003993 0.000003384 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007217 RMS 0.000002684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000068 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 26 DE= 3.23D-11 DEPred=-1.89D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 8.57D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00243 0.00303 0.00358 0.00683 Eigenvalues --- 0.00853 0.01114 0.01331 0.01683 0.01768 Eigenvalues --- 0.01837 0.01885 0.01937 0.02111 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02235 0.02242 Eigenvalues --- 0.02249 0.02256 0.02263 0.02274 0.02282 Eigenvalues --- 0.02297 0.02308 0.02316 0.02322 0.02557 Eigenvalues --- 0.02646 0.02683 0.03018 0.03819 0.04680 Eigenvalues --- 0.04822 0.04976 0.05390 0.05486 0.05621 Eigenvalues --- 0.05697 0.05965 0.06011 0.06565 0.06912 Eigenvalues --- 0.07494 0.08262 0.08568 0.09623 0.12756 Eigenvalues --- 0.15482 0.15690 0.15887 0.15950 0.15980 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16059 0.16118 0.16249 0.16502 0.17026 Eigenvalues --- 0.19083 0.19409 0.20656 0.22042 0.22271 Eigenvalues --- 0.22747 0.23044 0.23083 0.23599 0.23979 Eigenvalues --- 0.24167 0.24571 0.24871 0.24989 0.25097 Eigenvalues --- 0.25127 0.25494 0.25789 0.26201 0.26349 Eigenvalues --- 0.29397 0.29962 0.30726 0.31100 0.32705 Eigenvalues --- 0.33496 0.34308 0.34704 0.34949 0.35027 Eigenvalues --- 0.35098 0.35160 0.35341 0.35837 0.35949 Eigenvalues --- 0.35967 0.35994 0.36029 0.36050 0.36208 Eigenvalues --- 0.36389 0.36471 0.36609 0.36903 0.38452 Eigenvalues --- 0.39058 0.40300 0.41285 0.42211 0.42926 Eigenvalues --- 0.43364 0.44075 0.46112 0.46277 0.46787 Eigenvalues --- 0.47215 0.47531 0.47716 0.47934 0.48397 Eigenvalues --- 0.48866 0.49412 0.50123 0.52608 0.52935 Eigenvalues --- 0.53442 0.53924 0.54503 0.56019 0.60167 Eigenvalues --- 0.64325 0.67253 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.22276766D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00872513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 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0.00000 0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000039 0.000004 NO Predicted change in Energy=-3.073102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902436 8.102880 6.706422 2 9 0 -1.699278 11.030188 3.033314 3 9 0 2.320448 9.171569 -0.074981 4 8 0 1.177587 8.315604 4.491146 5 7 0 1.079826 11.286289 4.981161 6 7 0 2.364993 11.070289 5.328376 7 7 0 2.159966 13.024001 4.212457 8 7 0 -0.480228 7.326212 6.511736 9 7 0 3.576360 4.014587 12.029181 10 6 0 2.968584 12.139611 4.846965 11 6 0 0.978595 12.447415 4.314614 12 6 0 0.046881 10.313640 5.240529 13 6 0 0.063549 9.133602 4.239015 14 6 0 -1.257824 8.318811 4.395542 15 6 0 -1.261713 7.089062 3.486855 16 6 0 -1.427503 7.895015 5.823998 17 6 0 -2.170438 7.374852 8.072034 18 6 0 -0.877056 7.027930 7.795429 19 6 0 2.820366 4.524942 11.313518 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208768 6.272166 10.078874 22 6 0 0.686832 5.661159 10.934431 23 6 0 1.889663 5.153224 10.432864 24 6 0 2.180740 5.263793 9.070531 25 6 0 1.275239 5.874539 8.223244 26 6 0 0.192240 9.629926 2.811446 27 6 0 1.221027 9.172607 1.994433 28 6 0 1.316985 9.629090 0.693066 29 6 0 0.422675 10.534041 0.153057 30 6 0 -0.605849 11.000351 0.960014 31 6 0 -0.699048 10.542218 2.258824 32 1 0 4.029055 12.289115 4.964804 33 1 0 0.039460 12.822859 3.943765 34 1 0 0.993772 7.855468 5.327940 35 1 0 -2.085063 8.974365 4.124942 36 1 0 -2.727313 7.232101 8.981711 37 1 0 -1.126465 6.675102 10.482845 38 1 0 0.465418 5.580159 11.988540 39 1 0 3.109646 4.870320 8.684122 40 1 0 1.494055 5.954947 7.169057 41 1 0 1.937973 8.466345 2.381131 42 1 0 0.532964 10.865643 -0.868445 43 1 0 -1.330827 11.713250 0.596398 44 1 0 -0.907601 10.831375 5.208787 45 1 0 0.198765 9.920680 6.242959 46 1 0 -0.410912 6.452184 3.721431 47 1 0 -2.176935 6.517083 3.627393 48 1 0 -1.196972 7.386878 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647504 4.215518 4.784174 0.000000 5 N 5.382288 3.403398 5.619231 3.012415 0.000000 6 N 6.200834 4.667679 5.727425 3.114351 1.348655 7 N 7.487671 4.501048 5.766204 4.817857 2.185693 8 N 2.551119 5.225413 7.391480 2.794644 4.523122 9 N 9.328489 12.568876 13.216752 9.004157 10.430001 10 C 7.363535 5.129238 5.784022 4.237607 2.076915 11 C 6.297470 3.289569 5.639174 4.140366 1.342665 12 C 3.966708 2.904188 5.893053 2.414999 1.442322 13 C 3.993439 2.856276 4.868839 1.404910 2.493523 14 C 2.844564 3.066287 5.789370 2.437289 3.822758 15 C 3.753054 3.991195 5.464009 2.909156 5.033137 16 C 1.731274 4.206078 7.104554 2.956329 4.300907 17 C 1.711941 6.242770 9.474709 4.991698 5.951222 18 C 2.538429 6.274700 8.761426 4.098530 5.466545 19 C 8.171746 11.458935 12.310116 7.975751 9.425711 20 C 3.975516 7.546836 9.489560 4.772253 6.241993 21 C 4.688368 8.631357 10.858372 6.109036 7.265575 22 C 6.059778 9.846200 11.670425 6.985903 8.199875 23 C 6.749153 10.108044 11.258219 6.768435 8.245689 24 C 6.283957 9.206186 9.946388 5.593804 7.362433 25 C 4.971843 7.897078 8.990184 4.460593 6.311602 26 C 5.203819 2.363853 3.615359 2.349414 2.870368 27 C 6.352173 3.613595 2.343332 2.640059 3.661712 28 C 7.502885 4.066654 1.343935 4.021205 4.603294 29 C 7.740382 3.611749 2.347312 4.930555 4.930347 30 C 6.833071 2.344152 3.602620 4.780941 4.369541 31 C 5.530499 1.355880 4.054957 3.669173 3.336039 32 H 8.282715 6.174897 6.167484 4.913656 3.115106 33 H 6.210090 2.658157 5.889410 4.680845 2.125935 34 H 4.140274 4.753596 5.716970 0.972490 3.449375 35 H 2.844578 2.359426 6.089891 3.348575 4.011810 36 H 2.442512 7.132023 10.548228 6.048752 6.850923 37 H 4.410668 8.648145 11.383376 6.625735 7.509946 38 H 6.753320 10.704430 12.722732 8.012538 9.057636 39 H 7.106749 9.643721 9.790070 5.760545 7.680934 40 H 4.914955 7.284217 7.969045 3.583861 5.777688 41 H 6.501524 4.497581 2.583818 2.247904 3.930478 42 H 8.764328 4.498188 2.587387 5.970213 5.890152 43 H 7.268915 2.557516 4.499190 5.745015 5.021921 44 H 3.696885 2.323567 6.410418 3.345463 2.051494 45 H 3.624451 3.890424 6.706644 2.569672 2.057496 46 H 4.224059 4.805363 5.410002 2.566734 5.213232 47 H 3.538577 4.577030 6.401588 3.903019 5.931652 48 H 4.648401 3.725026 4.678881 3.271173 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849097 6.687459 0.000000 9 N 9.805668 12.011532 7.606903 0.000000 10 C 1.318912 1.355953 6.150982 10.861383 0.000000 11 C 2.201430 1.318531 5.760402 11.720731 2.082834 12 C 2.440058 3.587216 3.289154 9.910656 3.467768 13 C 3.199080 4.419375 2.954254 9.961468 4.224325 14 C 4.643879 5.818386 2.463369 10.008403 5.715314 15 C 5.691605 6.888969 3.133188 10.287404 6.727062 16 C 4.971019 6.463242 1.301480 8.865702 6.188438 17 C 6.461738 8.097013 2.300805 7.744423 7.714502 18 C 5.739155 7.616697 1.376340 6.843816 7.043555 19 C 8.880926 11.094828 6.465148 1.159381 9.991069 20 C 6.218571 8.288060 2.455724 5.377841 7.513922 21 C 7.225888 9.252731 3.729501 4.819497 8.479112 22 C 7.968862 10.078021 4.867716 3.501293 9.177907 23 C 7.829010 10.035720 5.070849 2.586439 9.009770 24 C 6.910360 9.155444 4.228683 3.501697 8.107779 25 C 6.046788 8.245239 2.849259 4.820761 7.315586 26 C 3.623595 4.165876 4.410381 11.311541 4.260275 27 C 4.003128 4.542518 5.168121 11.526011 4.471466 28 C 4.966032 4.962071 6.510771 12.850484 5.126926 29 C 5.553746 5.069202 7.179011 13.910116 5.576045 30 C 5.283312 4.724752 6.658580 13.741115 5.402118 31 C 4.369137 4.260269 5.336463 12.503958 4.764626 32 H 2.094475 2.144663 6.881645 10.889361 1.077422 33 H 3.224400 2.146905 6.089144 12.468732 3.140440 34 H 3.495043 5.414614 1.963202 8.144248 4.741846 35 H 5.064005 5.867494 3.314919 10.914582 6.006617 36 H 7.349158 8.954183 3.340512 7.705567 8.580386 37 H 7.620794 9.509307 4.075693 5.620148 8.854007 38 H 8.837856 10.897237 5.825661 3.482905 10.014707 39 H 7.089087 9.347738 4.861879 3.484182 8.221087 40 H 5.505757 7.691323 2.492034 5.632211 6.768783 41 H 3.955898 4.916835 4.920315 10.751155 4.542618 42 H 6.465199 5.755102 8.247497 14.918042 6.342014 43 H 6.038552 5.194188 7.413558 14.630736 6.060861 44 H 3.283482 3.900033 3.763839 10.634485 4.106971 45 H 2.617366 4.195217 2.695281 8.931431 3.813705 46 H 5.622706 7.073846 2.924814 9.531995 6.710786 47 H 6.652378 7.841619 3.442810 10.485845 7.718584 48 H 5.881071 6.795671 4.132938 11.228245 6.762010 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438660 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866525 3.896882 2.549943 1.529056 0.000000 16 C 5.365808 2.892056 2.503898 1.499626 2.477758 17 C 7.054468 4.644395 4.772414 3.903910 4.683089 18 C 6.703010 4.263457 4.238712 3.656582 4.326142 19 C 10.730441 8.836427 8.881913 8.881636 9.192101 20 C 7.544255 5.242697 5.250232 4.912800 5.438267 21 C 8.530547 6.309394 6.508911 6.131031 6.725379 22 C 9.484744 7.380761 7.568021 7.321329 7.829567 23 C 9.563904 7.548913 7.585636 7.508454 7.869287 24 C 8.698755 6.687543 6.542284 6.558383 6.808783 25 C 7.652979 5.487356 5.288078 5.200209 5.508590 26 C 3.288786 2.527654 1.516856 2.516162 3.004355 27 C 4.020744 3.635617 2.525752 3.555136 3.568260 28 C 4.601421 4.770869 3.793463 4.696254 4.572383 29 C 4.613958 5.106091 4.334196 5.072475 5.081265 30 C 3.982185 4.384111 3.832061 4.406652 4.702474 31 C 3.266579 3.082081 2.546941 3.133901 3.707956 32 H 3.122998 4.453789 5.119499 6.636148 7.564200 33 H 1.077247 2.824505 3.701130 4.708874 5.897308 34 H 4.702450 2.635688 1.919557 2.480673 3.010678 35 H 4.635089 2.753792 2.157522 1.089632 2.153933 36 H 7.919284 5.584665 5.822181 4.936931 5.688751 37 H 8.706202 6.488265 6.815113 6.306686 7.009531 38 H 10.310757 8.253283 8.534846 8.253690 8.805590 39 H 9.002575 7.132222 6.871191 7.025582 7.144451 40 H 7.110956 4.981138 4.553608 4.566517 4.736991 41 H 4.528541 3.894212 2.722211 3.780574 3.654795 42 H 5.437342 6.153092 5.413544 6.115785 6.037555 43 H 4.438193 5.042315 4.676273 5.095198 5.453681 44 H 2.639862 1.086321 2.183122 2.664019 4.134652 45 H 3.272772 1.087361 2.157213 2.846153 4.212739 46 H 6.182669 4.174695 2.771825 2.157773 1.088348 47 H 6.752664 4.686299 3.498574 2.163571 1.088366 48 H 5.818013 4.236220 2.805293 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714120 3.015207 2.496379 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195534 4.257385 1.427059 2.791403 24 C 5.521116 4.938251 3.753423 2.446632 2.417638 25 C 4.140473 3.761183 2.479055 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735348 27 C 4.828304 7.188268 6.530937 10.535844 7.363987 28 C 6.071712 8.467165 7.875494 11.878825 8.740173 29 C 6.522821 8.911504 8.508112 12.900158 9.518452 30 C 5.828942 8.134679 7.910536 12.683253 9.047371 31 C 4.499866 6.781638 6.560176 11.427220 7.714892 32 H 7.058353 8.499328 7.730617 10.101954 8.036090 33 H 5.474568 7.183803 7.018298 11.441246 8.011363 34 H 2.471884 4.215836 3.205202 7.089146 3.804141 35 H 2.117586 4.259726 4.326703 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825315 2.718739 2.721929 4.570633 2.155746 38 H 6.851517 5.050513 4.634702 2.667381 3.396670 39 H 6.157500 5.875936 4.619399 2.667713 3.397195 40 H 3.756135 4.032370 2.676901 4.580455 2.144324 41 H 4.848317 7.103293 6.269613 9.803102 6.921678 42 H 7.580029 9.971267 9.580131 13.922532 10.586925 43 H 6.474262 8.683995 8.601406 13.555841 9.809052 44 H 3.044829 4.662670 4.599765 9.536067 5.744253 45 H 2.631273 3.929362 3.454788 7.854766 4.314306 46 H 2.745180 4.782782 4.140802 8.473205 5.014654 47 H 2.699152 4.526659 4.395813 9.381799 5.560739 48 H 3.427842 5.713709 5.375103 10.150652 6.475179 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015664 9.054204 9.000452 7.886280 6.675581 27 C 8.707184 9.619729 9.370679 8.140702 7.048281 28 C 10.084158 11.001232 10.734291 9.485980 8.414391 29 C 10.820543 11.834390 11.695285 10.506553 9.357657 30 C 10.279446 11.387141 11.408390 10.317639 9.086635 31 C 8.923391 10.050450 10.127074 9.085940 7.826835 32 H 8.961949 9.525581 9.241083 8.344364 7.703747 33 H 8.978460 10.028880 10.215427 9.381273 8.253498 34 H 5.150177 6.028428 5.845083 4.704537 3.519388 35 H 6.802328 8.064110 8.377914 7.511609 6.139757 36 H 2.910036 4.235252 5.267261 5.288772 4.294027 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287229 9.088088 8.706866 7.420468 6.425492 42 H 11.895124 12.900318 12.735460 11.527321 10.398119 43 H 10.990076 12.147991 12.254043 11.213275 9.952432 44 H 6.707645 7.877585 8.207135 7.446401 6.198545 45 H 5.309612 6.355441 6.568339 5.797412 4.631585 46 H 6.363203 7.338810 7.212717 6.061502 4.841807 47 H 6.749465 7.894718 8.044363 7.084336 5.783789 48 H 7.780931 8.868502 8.852821 7.736635 6.467088 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140952 5.140111 5.716538 6.264118 6.259520 33 H 3.391210 4.303526 4.732787 4.444661 3.555381 34 H 3.181807 3.591485 4.973153 5.854940 5.614967 35 H 2.709454 3.938096 4.876512 4.949466 4.038498 36 H 7.235021 8.256937 9.529089 9.938329 9.113064 37 H 8.325884 9.154310 10.513623 11.135339 10.472016 38 H 10.034655 10.647009 12.029412 12.830489 12.335092 39 H 8.102681 8.174869 9.471880 10.586625 10.537743 40 H 5.847134 6.099558 7.447761 8.446314 8.271512 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862814 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360046 3.611986 4.716922 5.485409 5.324401 47 H 3.996067 4.611345 5.522892 5.913115 5.448202 48 H 2.664161 3.039038 3.795500 4.215042 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720921 0.000000 33 H 2.930144 4.152623 0.000000 34 H 4.416303 5.385354 5.244199 0.000000 35 H 2.803854 7.005382 4.399696 3.489750 0.000000 36 H 7.763244 9.346521 8.018260 5.252153 5.199632 37 H 9.097901 9.409852 9.050627 5.697519 6.828502 38 H 10.983870 10.346134 10.833123 7.058314 8.936540 39 H 9.378754 8.349680 9.753968 4.965077 8.038302 40 H 7.068461 7.169842 7.725708 2.692949 5.585123 41 H 3.358286 5.065724 5.002539 3.154103 4.414044 42 H 3.376724 6.948073 5.218391 6.904251 5.946840 43 H 2.129348 6.938511 3.783356 6.532514 4.530010 44 H 2.971429 5.153165 2.542285 3.533474 2.451453 45 H 4.131067 4.681270 3.705983 2.394661 3.255362 46 H 4.353231 7.438350 6.390443 2.554059 3.054014 47 H 4.500982 8.580171 6.691435 3.838817 2.508830 48 H 3.199625 7.596608 5.773588 3.653533 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303702 4.943408 4.291269 0.000000 40 H 4.768310 4.285666 4.942264 2.466166 0.000000 41 H 8.176547 8.845174 10.139073 7.350640 5.424797 42 H 10.993526 12.213358 13.901186 11.568696 9.467844 43 H 9.609597 11.098042 13.062244 11.487157 9.183565 44 H 5.522778 6.718496 8.684786 7.984385 5.778421 45 H 4.826091 5.501513 7.205757 6.319703 4.273461 46 H 5.800392 6.802825 8.359036 6.286885 3.970173 47 H 5.429815 6.937267 8.818653 7.498685 5.131817 48 H 6.718286 8.072719 9.857312 7.990349 5.624794 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372018 6.437117 6.187964 4.651477 4.331314 47 H 4.720726 6.816603 6.074782 4.767088 4.906079 48 H 3.316145 5.104184 4.705443 4.427651 4.776660 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974128104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575621973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000034 0.000011 -0.000015 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2389 2151. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1364 31. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000032 0.000005387 0.000002161 2 9 0.000002836 0.000004068 0.000001951 3 9 -0.000002483 -0.000002254 -0.000001211 4 8 -0.000000682 -0.000001384 -0.000000733 5 7 0.000004244 -0.000001207 0.000000463 6 7 0.000004502 -0.000003979 -0.000001633 7 7 0.000007557 -0.000003523 -0.000001081 8 7 -0.000001416 0.000001172 0.000000119 9 7 -0.000003578 -0.000007233 -0.000003223 10 6 0.000005694 -0.000003526 0.000000222 11 6 0.000006050 -0.000000990 0.000000811 12 6 0.000003048 0.000000704 0.000000621 13 6 -0.000000164 0.000000862 0.000000356 14 6 -0.000000892 0.000003139 0.000000886 15 6 -0.000003915 0.000003309 0.000000732 16 6 -0.000000744 0.000003026 0.000001245 17 6 -0.000000408 0.000003827 0.000001369 18 6 -0.000001072 0.000001696 0.000000494 19 6 -0.000003155 -0.000005688 -0.000002610 20 6 -0.000001616 -0.000000325 -0.000000370 21 6 -0.000000923 -0.000000095 -0.000000049 22 6 -0.000001467 -0.000001912 -0.000000887 23 6 -0.000002555 -0.000003941 -0.000001774 24 6 -0.000003305 -0.000004045 -0.000001996 25 6 -0.000002773 -0.000002324 -0.000001309 26 6 0.000000230 0.000000772 0.000000429 27 6 -0.000001111 -0.000000848 -0.000000386 28 6 -0.000001367 -0.000000482 -0.000000471 29 6 0.000000100 0.000001009 0.000000409 30 6 0.000001329 0.000002704 0.000001294 31 6 0.000001300 0.000002688 0.000001046 32 1 0.000006293 -0.000006439 -0.000001620 33 1 0.000006538 0.000001044 0.000001231 34 1 -0.000001330 -0.000001185 -0.000000541 35 1 -0.000000099 0.000004549 0.000001704 36 1 0.000000064 0.000004547 0.000001735 37 1 0.000000095 0.000001354 0.000000540 38 1 -0.000000859 -0.000001750 -0.000000766 39 1 -0.000004267 -0.000005620 -0.000002711 40 1 -0.000003356 -0.000002424 -0.000001376 41 1 -0.000002152 -0.000002114 -0.000001057 42 1 -0.000000088 0.000001113 0.000000418 43 1 0.000002382 0.000004052 0.000001855 44 1 0.000003927 0.000002291 0.000001391 45 1 0.000003000 0.000000028 0.000000383 46 1 -0.000004750 0.000001704 0.000000029 47 1 -0.000004717 0.000004881 0.000001211 48 1 -0.000003979 0.000003365 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007557 RMS 0.000002688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000672 RMS 0.000000096 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 27 DE= -1.23D-11 DEPred=-3.07D-11 R= 4.00D-01 Trust test= 4.00D-01 RLast= 1.11D-04 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00241 0.00332 0.00353 0.00675 Eigenvalues --- 0.00855 0.01118 0.01343 0.01682 0.01772 Eigenvalues --- 0.01832 0.01881 0.01939 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02237 0.02243 Eigenvalues --- 0.02248 0.02256 0.02264 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02316 0.02322 0.02557 Eigenvalues --- 0.02653 0.02659 0.03243 0.03823 0.04688 Eigenvalues --- 0.04820 0.04962 0.05380 0.05489 0.05621 Eigenvalues --- 0.05697 0.05962 0.05998 0.06569 0.06870 Eigenvalues --- 0.07524 0.08279 0.08574 0.09624 0.12762 Eigenvalues --- 0.15507 0.15705 0.15882 0.15936 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16061 0.16119 0.16229 0.16505 0.17028 Eigenvalues --- 0.19072 0.19412 0.20657 0.22043 0.22251 Eigenvalues --- 0.22776 0.23042 0.23056 0.23602 0.23975 Eigenvalues --- 0.24159 0.24569 0.24871 0.24990 0.25101 Eigenvalues --- 0.25111 0.25543 0.25803 0.26210 0.26366 Eigenvalues --- 0.29415 0.29987 0.30674 0.31090 0.32729 Eigenvalues --- 0.33530 0.34331 0.34708 0.34950 0.35026 Eigenvalues --- 0.35097 0.35177 0.35342 0.35838 0.35949 Eigenvalues --- 0.35968 0.35993 0.36029 0.36054 0.36209 Eigenvalues --- 0.36390 0.36471 0.36593 0.36908 0.38433 Eigenvalues --- 0.39071 0.40283 0.41287 0.42213 0.42924 Eigenvalues --- 0.43358 0.44085 0.46115 0.46294 0.46801 Eigenvalues --- 0.47240 0.47550 0.47733 0.47957 0.48429 Eigenvalues --- 0.48869 0.49442 0.50145 0.52600 0.52925 Eigenvalues --- 0.53422 0.53944 0.54517 0.55952 0.60151 Eigenvalues --- 0.64221 0.67205 1.28586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.23124585D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75046409D-03 Quartic linear search produced a step of -0.35671. Iteration 1 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 -0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 -0.00000 0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 0.00000 1.87822 A17 1.88541 0.00000 -0.00000 0.00000 -0.00000 1.88541 A18 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 -0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 -0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 -0.00000 0.00000 1.93951 A26 1.91467 -0.00000 -0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 -0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 -0.00000 0.00000 -0.00000 1.91831 A34 1.92631 -0.00000 -0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 0.00000 0.00000 1.89417 A39 1.98582 0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 -0.00000 0.00000 0.00000 2.15073 A41 2.14659 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 -0.00000 0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 0.00000 2.24828 A45 1.98931 0.00000 -0.00000 0.00000 -0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 0.00000 2.08999 A55 2.09994 -0.00000 -0.00000 0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 -0.00000 0.00000 0.00000 2.09436 A60 2.08984 0.00000 0.00000 -0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 -0.00000 0.00000 2.09323 A62 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 0.00000 0.00000 -0.00000 0.00000 2.08210 A65 2.09281 -0.00000 -0.00000 0.00000 -0.00000 2.09281 A66 2.10358 0.00000 -0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 -0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 -0.00000 -0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 -0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 -0.00000 0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 0.00000 2.09980 A77 2.12069 -0.00000 -0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 -0.00000 -0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 0.00000 2.08359 A81 2.07389 -0.00000 -0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 0.00000 0.00000 -0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D2 3.13299 -0.00000 -0.00000 0.00000 -0.00000 3.13298 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 0.00000 -0.00000 0.00000 0.00000 -3.12076 D5 1.24163 0.00000 -0.00000 0.00000 0.00000 1.24163 D6 -0.85335 -0.00000 -0.00000 0.00000 0.00000 -0.85335 D7 -2.93645 0.00000 -0.00000 0.00000 0.00000 -2.93645 D8 0.00643 0.00000 0.00000 0.00000 0.00001 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07614 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D11 -3.13736 -0.00000 -0.00000 -0.00000 -0.00000 -3.13737 D12 -3.07209 0.00000 0.00000 0.00000 0.00000 -3.07208 D13 0.08192 0.00000 0.00000 -0.00000 0.00000 0.08192 D14 -1.34928 0.00000 -0.00000 0.00001 0.00000 -1.34928 D15 2.79536 0.00000 -0.00000 0.00001 0.00000 2.79536 D16 0.74827 -0.00000 -0.00000 0.00001 0.00000 0.74827 D17 1.70618 -0.00000 -0.00001 0.00001 0.00000 1.70619 D18 -0.43236 -0.00000 -0.00001 0.00001 0.00000 -0.43236 D19 -2.47945 -0.00000 -0.00001 0.00001 -0.00000 -2.47945 D20 -0.00284 -0.00000 -0.00001 -0.00001 -0.00001 -0.00285 D21 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D22 -0.00184 0.00000 0.00001 0.00001 0.00001 -0.00183 D23 -3.13504 -0.00000 -0.00000 -0.00000 -0.00000 -3.13505 D24 0.00591 -0.00000 -0.00000 -0.00001 -0.00001 0.00591 D25 3.13440 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D26 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D27 -3.13874 0.00000 0.00000 -0.00000 0.00000 -3.13873 D28 0.01058 0.00000 0.00000 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D119 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 -0.00000 -0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.152203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902437 8.102881 6.706424 2 9 0 -1.699278 11.030189 3.033314 3 9 0 2.320446 9.171565 -0.074981 4 8 0 1.177588 8.315606 4.491148 5 7 0 1.079827 11.286292 4.981158 6 7 0 2.364995 11.070292 5.328369 7 7 0 2.159967 13.024001 4.212445 8 7 0 -0.480229 7.326215 6.511739 9 7 0 3.576359 4.014583 12.029179 10 6 0 2.968585 12.139616 4.846961 11 6 0 0.978595 12.447418 4.314610 12 6 0 0.046882 10.313644 5.240529 13 6 0 0.063550 9.133605 4.239017 14 6 0 -1.257823 8.318814 4.395545 15 6 0 -1.261710 7.089063 3.486859 16 6 0 -1.427502 7.895019 5.824001 17 6 0 -2.170441 7.374850 8.072034 18 6 0 -0.877057 7.027930 7.795431 19 6 0 2.820365 4.524939 11.313516 20 6 0 0.069205 6.385525 8.712603 21 6 0 -0.208772 6.272159 10.078874 22 6 0 0.686828 5.661150 10.934430 23 6 0 1.889662 5.153221 10.432864 24 6 0 2.180741 5.263796 9.070532 25 6 0 1.275240 5.874542 8.223245 26 6 0 0.192240 9.629927 2.811447 27 6 0 1.221027 9.172606 1.994435 28 6 0 1.316984 9.629087 0.693067 29 6 0 0.422674 10.534037 0.153057 30 6 0 -0.605850 11.000349 0.960014 31 6 0 -0.699048 10.542218 2.258824 32 1 0 4.029057 12.289118 4.964796 33 1 0 0.039460 12.822862 3.943762 34 1 0 0.993772 7.855470 5.327941 35 1 0 -2.085062 8.974366 4.124943 36 1 0 -2.727316 7.232096 8.981711 37 1 0 -1.126471 6.675090 10.482845 38 1 0 0.465412 5.580145 11.988539 39 1 0 3.109649 4.870328 8.684123 40 1 0 1.494057 5.954956 7.169059 41 1 0 1.937973 8.466344 2.381133 42 1 0 0.532962 10.865638 -0.868445 43 1 0 -1.330828 11.713248 0.596398 44 1 0 -0.907600 10.831379 5.208788 45 1 0 0.198768 9.920686 6.242960 46 1 0 -0.410909 6.452185 3.721438 47 1 0 -2.176932 6.517085 3.627395 48 1 0 -1.196966 7.386878 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647505 4.215518 4.784174 0.000000 5 N 5.382293 3.403397 5.619231 3.012415 0.000000 6 N 6.200839 4.667676 5.727420 3.114349 1.348655 7 N 7.487676 4.501045 5.766198 4.817855 2.185693 8 N 2.551119 5.225413 7.391479 2.794645 4.523125 9 N 9.328490 12.568877 13.216749 9.004156 10.430006 10 C 7.363540 5.129238 5.784023 4.237608 2.076915 11 C 6.297475 3.289568 5.639174 4.140366 1.342665 12 C 3.966712 2.904188 5.893053 2.414999 1.442322 13 C 3.993440 2.856275 4.868839 1.404910 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753053 3.991195 5.464006 2.909154 5.033136 16 C 1.731274 4.206077 7.104553 2.956330 4.300909 17 C 1.711941 6.242772 9.474709 4.991700 5.951230 18 C 2.538429 6.274701 8.761425 4.098532 5.466550 19 C 8.171747 11.458935 12.310114 7.975750 9.425717 20 C 3.975516 7.546837 9.489559 4.772254 6.241999 21 C 4.688369 8.631360 10.858373 6.109039 7.265585 22 C 6.059778 9.846202 11.670425 6.985905 8.199885 23 C 6.749153 10.108045 11.258217 6.768435 8.245695 24 C 6.283957 9.206184 9.946385 5.593802 7.362435 25 C 4.971843 7.897077 8.990181 4.460591 6.311604 26 C 5.203820 2.363852 3.615359 2.349413 2.870367 27 C 6.352173 3.613595 2.343332 2.640059 3.661711 28 C 7.502885 4.066654 1.343935 4.021204 4.603293 29 C 7.740381 3.611749 2.347312 4.930554 4.930345 30 C 6.833071 2.344152 3.602620 4.780941 4.369539 31 C 5.530500 1.355880 4.054957 3.669173 3.336037 32 H 8.282720 6.174896 6.167483 4.913656 3.115106 33 H 6.210095 2.658157 5.889411 4.680846 2.125935 34 H 4.140275 4.753596 5.716969 0.972490 3.449378 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442512 7.132026 10.548228 6.048754 6.850932 37 H 4.410669 8.648150 11.383378 6.625739 7.509960 38 H 6.753321 10.704434 12.722733 8.012541 9.057649 39 H 7.106749 9.643718 9.790065 5.760542 7.680932 40 H 4.914955 7.284213 7.969040 3.583857 5.777685 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764327 4.498188 2.587387 5.970213 5.890151 43 H 7.268915 2.557516 4.499190 5.745015 5.021920 44 H 3.696889 2.323567 6.410419 3.345464 2.051494 45 H 3.624457 3.890424 6.706644 2.569672 2.057495 46 H 4.224056 4.805364 5.410002 2.566732 5.213231 47 H 3.538576 4.577028 6.401583 3.903018 5.931651 48 H 4.648402 3.725027 4.678875 3.271169 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849100 6.687462 0.000000 9 N 9.805676 12.011541 7.606902 0.000000 10 C 1.318912 1.355953 6.150986 10.861391 0.000000 11 C 2.201429 1.318532 5.760405 11.720737 2.082834 12 C 2.440058 3.587216 3.289157 9.910659 3.467768 13 C 3.199077 4.419373 2.954254 9.961468 4.224326 14 C 4.643878 5.818385 2.463368 10.008402 5.715315 15 C 5.691602 6.888965 3.133185 10.287399 6.727061 16 C 4.971021 6.463243 1.301480 8.865701 6.188440 17 C 6.461747 8.097022 2.300805 7.744424 7.714511 18 C 5.739163 7.616703 1.376340 6.843816 7.043562 19 C 8.880934 11.094836 6.465148 1.159381 9.991077 20 C 6.218580 8.288068 2.455724 5.377841 7.513931 21 C 7.225902 9.252745 3.729501 4.819497 8.479125 22 C 7.968875 10.078035 4.867716 3.501293 9.177919 23 C 7.829019 10.035729 5.070848 2.586439 9.009778 24 C 6.910363 9.155447 4.228682 3.501697 8.107783 25 C 6.046791 8.245242 2.849259 4.820761 7.315590 26 C 3.623591 4.165872 4.410381 11.311540 4.260275 27 C 4.003123 4.542513 5.168120 11.526009 4.471467 28 C 4.966027 4.962065 6.510771 12.850482 5.126927 29 C 5.553741 5.069196 7.179011 13.910115 5.576045 30 C 5.283308 4.724746 6.658580 13.741114 5.402117 31 C 4.369134 4.260264 5.336463 12.503958 4.764626 32 H 2.094475 2.144663 6.881649 10.889370 1.077422 33 H 3.224400 2.146905 6.089147 12.468737 3.140440 34 H 3.495044 5.414615 1.963203 8.144247 4.741849 35 H 5.064005 5.867493 3.314919 10.914582 6.006618 36 H 7.349169 8.954195 3.340512 7.705568 8.580396 37 H 7.620811 9.509325 4.075693 5.620148 8.854023 38 H 8.837872 10.897254 5.825661 3.482905 10.014722 39 H 7.089086 9.347736 4.861878 3.484182 8.221086 40 H 5.505755 7.691320 2.492033 5.632211 6.768781 41 H 3.955893 4.916831 4.920315 10.751152 4.542620 42 H 6.465194 5.755096 8.247496 14.918041 6.342014 43 H 6.038548 5.194182 7.413558 14.630736 6.060860 44 H 3.283483 3.900033 3.763841 10.634488 4.106971 45 H 2.617367 4.195218 2.695284 8.931434 3.813705 46 H 5.622702 7.073843 2.924810 9.531987 6.710786 47 H 6.652376 7.841616 3.442809 10.485841 7.718584 48 H 5.881065 6.795665 4.132935 11.228238 6.762008 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438660 1.547836 0.000000 14 C 4.696114 2.528953 1.560260 0.000000 15 C 5.866524 3.896882 2.549942 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477757 17 C 7.054475 4.644401 4.772416 3.903910 4.683086 18 C 6.703015 4.263462 4.238713 3.656581 4.326139 19 C 10.730447 8.836430 8.881913 8.881635 9.192096 20 C 7.544262 5.242701 5.250233 4.912800 5.438263 21 C 8.530558 6.309402 6.508914 6.131031 6.725375 22 C 9.484755 7.380768 7.568023 7.321329 7.829562 23 C 9.563911 7.548917 7.585637 7.508453 7.869282 24 C 8.698757 6.687544 6.542282 6.558381 6.808779 25 C 7.652981 5.487356 5.288076 5.200207 5.508586 26 C 3.288785 2.527654 1.516856 2.516161 3.004354 27 C 4.020744 3.635617 2.525752 3.555135 3.568258 28 C 4.601420 4.770869 3.793463 4.696253 4.572380 29 C 4.613957 5.106091 4.334196 5.072474 5.081263 30 C 3.982184 4.384111 3.832060 4.406651 4.702473 31 C 3.266578 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453790 5.119499 6.636148 7.564198 33 H 1.077247 2.824506 3.701131 4.708874 5.897309 34 H 4.702453 2.635690 1.919557 2.480672 3.010675 35 H 4.635090 2.753794 2.157522 1.089632 2.153933 36 H 7.919293 5.584672 5.822183 4.936931 5.688748 37 H 8.706217 6.488275 6.815118 6.306687 7.009528 38 H 10.310770 8.253291 8.534850 8.253690 8.805585 39 H 9.002573 7.132220 6.871188 7.025580 7.144446 40 H 7.110953 4.981135 4.553604 4.566514 4.736987 41 H 4.528542 3.894212 2.722211 3.780573 3.654792 42 H 5.437341 6.153091 5.413544 6.115784 6.037553 43 H 4.438191 5.042314 4.676272 5.095197 5.453681 44 H 2.639862 1.086321 2.183122 2.664020 4.134654 45 H 3.272773 1.087361 2.157213 2.846155 4.212740 46 H 6.182669 4.174695 2.771825 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236220 2.805291 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192044 5.723100 10.259295 6.735349 27 C 4.828303 7.188268 6.530937 10.535842 7.363987 28 C 6.071711 8.467165 7.875494 11.878823 8.740172 29 C 6.522820 8.911505 8.508112 12.900157 9.518452 30 C 5.828941 8.134680 7.910536 12.683253 9.047372 31 C 4.499866 6.781639 6.560176 11.427220 7.714893 32 H 7.058355 8.499337 7.730624 10.101963 8.036099 33 H 5.474569 7.183810 7.018304 11.441252 8.011369 34 H 2.471884 4.215837 3.205203 7.089146 3.804142 35 H 2.117586 4.259727 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848317 7.103293 6.269613 9.803100 6.921677 42 H 7.580028 9.971267 9.580131 13.922531 10.586925 43 H 6.474261 8.683997 8.601406 13.555841 9.809053 44 H 3.044831 4.662675 4.599769 9.536069 5.744256 45 H 2.631275 3.929370 3.454794 7.854769 4.314312 46 H 2.745178 4.782776 4.140796 8.473197 5.014647 47 H 2.699152 4.526656 4.395811 9.381795 5.560735 48 H 3.427842 5.713707 5.375100 10.150645 6.475174 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054206 9.000452 7.886278 6.675579 27 C 8.707185 9.619729 9.370678 8.140700 7.048279 28 C 10.084160 11.001233 10.734290 9.485977 8.414388 29 C 10.820545 11.834391 11.695284 10.506550 9.357654 30 C 10.279449 11.387143 11.408390 10.317636 9.086633 31 C 8.923394 10.050453 10.127074 9.085938 7.826833 32 H 8.961963 9.525596 9.241093 8.344368 7.703751 33 H 8.978470 10.028890 10.215433 9.381275 8.253500 34 H 5.150179 6.028430 5.845083 4.704535 3.519386 35 H 6.802329 8.064111 8.377914 7.511608 6.139757 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287230 9.088089 8.706864 7.420465 6.425490 42 H 11.895126 12.900319 12.735459 11.527318 10.398117 43 H 10.990079 12.147993 12.254043 11.213273 9.952430 44 H 6.707651 7.877591 8.207138 7.446401 6.198545 45 H 5.309621 6.355449 6.568344 5.797413 4.631587 46 H 6.363196 7.338802 7.212709 6.061495 4.841800 47 H 6.749461 7.894713 8.044359 7.084334 5.783786 48 H 7.780927 8.868497 8.852815 7.736628 6.467082 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140951 5.140110 5.716536 6.264116 6.259518 33 H 3.391211 4.303527 4.732788 4.444662 3.555381 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949464 4.038496 36 H 7.235023 8.256938 9.529090 9.938329 9.113066 37 H 8.325888 9.154313 10.513626 11.135342 10.472021 38 H 10.034658 10.647011 12.029414 12.830491 12.335095 39 H 8.102677 8.174865 9.471875 10.586620 10.537739 40 H 5.847129 6.099553 7.447756 8.446309 8.271508 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443815 4.433351 5.668929 6.124807 5.451844 46 H 3.360047 3.611986 4.716922 5.485410 5.324402 47 H 3.996064 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039032 3.795495 4.215039 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720920 0.000000 33 H 2.930145 4.152623 0.000000 34 H 4.416303 5.385357 5.244201 0.000000 35 H 2.803853 7.005382 4.399697 3.489750 0.000000 36 H 7.763246 9.346532 8.018269 5.252154 5.199633 37 H 9.097906 9.409869 9.050641 5.697522 6.828505 38 H 10.983873 10.346151 10.833135 7.058316 8.936542 39 H 9.378751 8.349679 9.753967 4.965074 8.038300 40 H 7.068457 7.169840 7.725706 2.692945 5.585121 41 H 3.358287 5.065723 5.002540 3.154102 4.414042 42 H 3.376724 6.948070 5.218391 6.904250 5.946838 43 H 2.129348 6.938509 3.783356 6.532513 4.530008 44 H 2.971430 5.153166 2.542286 3.533475 2.451455 45 H 4.131067 4.681269 3.705984 2.394663 3.255364 46 H 4.353232 7.438349 6.390445 2.554054 3.054014 47 H 4.500980 8.580169 6.691435 3.838814 2.508829 48 H 3.199625 7.596603 5.773588 3.653528 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845176 10.139074 7.350635 5.424792 42 H 10.993526 12.213362 13.901188 11.568691 9.467839 43 H 9.609598 11.098047 13.062248 11.487153 9.183561 44 H 5.522785 6.718506 8.684793 7.984383 5.778419 45 H 4.826100 5.501525 7.205766 6.319701 4.273459 46 H 5.800385 6.802818 8.359028 6.286879 3.970167 47 H 5.429812 6.937263 8.818648 7.498683 5.131816 48 H 6.718283 8.072716 9.857307 7.990342 5.624788 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372017 6.437118 6.187965 4.651478 4.331314 47 H 4.720723 6.816599 6.074780 4.767089 4.906081 48 H 3.316139 5.104181 4.705444 4.427652 4.776659 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973709952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575203800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000009 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000047 0.000005355 0.000002080 2 9 0.000002812 0.000004130 0.000001925 3 9 -0.000002527 -0.000002219 -0.000001182 4 8 -0.000000887 -0.000001345 -0.000000564 5 7 0.000004469 -0.000001113 0.000000146 6 7 0.000004409 -0.000003388 -0.000000307 7 7 0.000007002 -0.000002673 0.000000350 8 7 -0.000001410 0.000001240 0.000000173 9 7 -0.000003513 -0.000007257 -0.000003163 10 6 0.000005976 -0.000004752 -0.000001537 11 6 0.000006194 -0.000001131 0.000000105 12 6 0.000003085 0.000000536 0.000000626 13 6 -0.000000002 0.000000805 0.000000288 14 6 -0.000000942 0.000003097 0.000000982 15 6 -0.000003905 0.000003230 0.000000722 16 6 -0.000000824 0.000003001 0.000001089 17 6 -0.000000270 0.000003899 0.000001404 18 6 -0.000001134 0.000001521 0.000000503 19 6 -0.000003332 -0.000005618 -0.000002757 20 6 -0.000001609 -0.000000273 -0.000000344 21 6 -0.000000904 -0.000000160 -0.000000106 22 6 -0.000001323 -0.000001906 -0.000000917 23 6 -0.000002539 -0.000003941 -0.000001744 24 6 -0.000003356 -0.000004100 -0.000001905 25 6 -0.000002736 -0.000002284 -0.000001249 26 6 0.000000255 0.000000831 0.000000334 27 6 -0.000001155 -0.000000787 -0.000000412 28 6 -0.000001283 -0.000000564 -0.000000448 29 6 0.000000049 0.000001046 0.000000422 30 6 0.000001331 0.000002709 0.000001249 31 6 0.000001374 0.000002610 0.000001077 32 1 0.000006297 -0.000006398 -0.000001555 33 1 0.000006584 0.000000949 0.000001230 34 1 -0.000001288 -0.000001101 -0.000000605 35 1 -0.000000067 0.000004573 0.000001745 36 1 0.000000082 0.000004580 0.000001762 37 1 0.000000079 0.000001399 0.000000540 38 1 -0.000000845 -0.000001729 -0.000000788 39 1 -0.000004302 -0.000005632 -0.000002710 40 1 -0.000003387 -0.000002455 -0.000001373 41 1 -0.000002161 -0.000002099 -0.000001074 42 1 -0.000000085 0.000001120 0.000000411 43 1 0.000002380 0.000004060 0.000001845 44 1 0.000003940 0.000002261 0.000001368 45 1 0.000002958 0.000000013 0.000000410 46 1 -0.000004798 0.000001722 0.000000004 47 1 -0.000004738 0.000004858 0.000001213 48 1 -0.000004002 0.000003378 0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007257 RMS 0.000002684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000046 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 28 DE= -4.59D-11 DEPred=-2.15D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 2.70D-05 DXMaxT set to 5.30D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00240 0.00302 0.00349 0.00682 Eigenvalues --- 0.00853 0.01117 0.01341 0.01684 0.01769 Eigenvalues --- 0.01833 0.01883 0.01939 0.02111 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02235 0.02243 Eigenvalues --- 0.02248 0.02256 0.02264 0.02274 0.02282 Eigenvalues --- 0.02297 0.02309 0.02316 0.02322 0.02560 Eigenvalues --- 0.02647 0.02670 0.03242 0.03814 0.04687 Eigenvalues --- 0.04822 0.04974 0.05390 0.05474 0.05618 Eigenvalues --- 0.05697 0.05957 0.06007 0.06566 0.06902 Eigenvalues --- 0.07499 0.08249 0.08564 0.09620 0.12756 Eigenvalues --- 0.15490 0.15704 0.15877 0.15921 0.15980 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16063 0.16119 0.16201 0.16500 0.17031 Eigenvalues --- 0.19080 0.19397 0.20663 0.22045 0.22262 Eigenvalues --- 0.22757 0.23037 0.23059 0.23604 0.23985 Eigenvalues --- 0.24186 0.24585 0.24878 0.24989 0.25101 Eigenvalues --- 0.25109 0.25562 0.25793 0.26202 0.26361 Eigenvalues --- 0.29396 0.29969 0.30601 0.31097 0.32739 Eigenvalues --- 0.33544 0.34340 0.34717 0.34950 0.35026 Eigenvalues --- 0.35096 0.35182 0.35336 0.35838 0.35949 Eigenvalues --- 0.35967 0.35993 0.36028 0.36055 0.36202 Eigenvalues --- 0.36391 0.36473 0.36598 0.36913 0.38464 Eigenvalues --- 0.39089 0.40217 0.41290 0.42217 0.42924 Eigenvalues --- 0.43347 0.44095 0.46113 0.46288 0.46793 Eigenvalues --- 0.47233 0.47555 0.47722 0.47959 0.48429 Eigenvalues --- 0.48868 0.49366 0.50141 0.52576 0.52885 Eigenvalues --- 0.53429 0.53967 0.54508 0.55973 0.60173 Eigenvalues --- 0.64175 0.67285 1.28572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.62300243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00728966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.188602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902438 8.102882 6.706425 2 9 0 -1.699280 11.030189 3.033311 3 9 0 2.320446 9.171564 -0.074981 4 8 0 1.177586 8.315608 4.491148 5 7 0 1.079827 11.286291 4.981161 6 7 0 2.364992 11.070291 5.328385 7 7 0 2.159976 13.023995 4.212451 8 7 0 -0.480229 7.326216 6.511738 9 7 0 3.576364 4.014587 12.029177 10 6 0 2.968587 12.139610 4.846973 11 6 0 0.978603 12.447413 4.314605 12 6 0 0.046879 10.313645 5.240528 13 6 0 0.063547 9.133606 4.239016 14 6 0 -1.257825 8.318814 4.395544 15 6 0 -1.261713 7.089063 3.486859 16 6 0 -1.427504 7.895019 5.824001 17 6 0 -2.170440 7.374852 8.072035 18 6 0 -0.877057 7.027931 7.795430 19 6 0 2.820368 4.524942 11.313514 20 6 0 0.069206 6.385526 8.712603 21 6 0 -0.208772 6.272155 10.078873 22 6 0 0.686829 5.661148 10.934428 23 6 0 1.889664 5.153224 10.432862 24 6 0 2.180745 5.263803 9.070531 25 6 0 1.275243 5.874548 8.223244 26 6 0 0.192238 9.629927 2.811446 27 6 0 1.221025 9.172605 1.994434 28 6 0 1.316983 9.629086 0.693066 29 6 0 0.422673 10.534036 0.153055 30 6 0 -0.605851 11.000347 0.960011 31 6 0 -0.699050 10.542217 2.258822 32 1 0 4.029059 12.289111 4.964817 33 1 0 0.039471 12.822857 3.943750 34 1 0 0.993770 7.855472 5.327941 35 1 0 -2.085064 8.974367 4.124944 36 1 0 -2.727315 7.232099 8.981712 37 1 0 -1.126474 6.675082 10.482843 38 1 0 0.465411 5.580139 11.988536 39 1 0 3.109655 4.870338 8.684122 40 1 0 1.494062 5.954965 7.169059 41 1 0 1.937971 8.466344 2.381133 42 1 0 0.532962 10.865636 -0.868447 43 1 0 -1.330830 11.713246 0.596394 44 1 0 -0.907602 10.831382 5.208784 45 1 0 0.198761 9.920686 6.242959 46 1 0 -0.410911 6.452186 3.721436 47 1 0 -2.176934 6.517085 3.627397 48 1 0 -1.196971 7.386878 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647505 4.215518 4.784174 0.000000 5 N 5.382291 3.403402 5.619233 3.012412 0.000000 6 N 6.200833 4.667685 5.727435 3.114350 1.348655 7 N 7.487676 4.501055 5.766199 4.817850 2.185693 8 N 2.551119 5.225414 7.391479 2.794644 4.523122 9 N 9.328489 12.568878 13.216745 9.004154 10.430000 10 C 7.363537 5.129247 5.784031 4.237604 2.076915 11 C 6.297478 3.289574 5.639166 4.140359 1.342665 12 C 3.966711 2.904189 5.893054 2.414999 1.442322 13 C 3.993440 2.856276 4.868840 1.404910 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753054 3.991195 5.464007 2.909156 5.033137 16 C 1.731274 4.206078 7.104553 2.956329 4.300908 17 C 1.711941 6.242773 9.474708 4.991699 5.951226 18 C 2.538429 6.274703 8.761424 4.098531 5.466547 19 C 8.171746 11.458936 12.310111 7.975749 9.425710 20 C 3.975516 7.546839 9.489558 4.772253 6.241995 21 C 4.688369 8.631363 10.858372 6.109039 7.265584 22 C 6.059778 9.846205 11.670424 6.985904 8.199882 23 C 6.749153 10.108046 11.258214 6.768434 8.245689 24 C 6.283957 9.206184 9.946381 5.593800 7.362427 25 C 4.971844 7.897077 8.990178 4.460589 6.311596 26 C 5.203820 2.363852 3.615359 2.349414 2.870370 27 C 6.352174 3.613595 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930350 30 C 6.833073 2.344152 3.602620 4.780941 4.369545 31 C 5.530502 1.355880 4.054957 3.669173 3.336043 32 H 8.282715 6.174907 6.167497 4.913653 3.115106 33 H 6.210102 2.658160 5.889396 4.680838 2.125935 34 H 4.140273 4.753596 5.716969 0.972490 3.449374 35 H 2.844579 2.359426 6.089891 3.348575 4.011812 36 H 2.442512 7.132028 10.548227 6.048753 6.850928 37 H 4.410669 8.648155 11.383379 6.625740 7.509961 38 H 6.753321 10.704438 12.722733 8.012541 9.057647 39 H 7.106749 9.643717 9.790060 5.760539 7.680922 40 H 4.914956 7.284212 7.969036 3.583853 5.777675 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268917 2.557516 4.499190 5.745015 5.021926 44 H 3.696892 2.323567 6.410418 3.345464 2.051494 45 H 3.624451 3.890424 6.706646 2.569673 2.057495 46 H 4.224057 4.805363 5.410000 2.566733 5.213231 47 H 3.538576 4.577029 6.401585 3.903019 5.931652 48 H 4.648402 3.725026 4.678878 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687458 0.000000 9 N 9.805661 12.011528 7.606902 0.000000 10 C 1.318912 1.355953 6.150979 10.861374 0.000000 11 C 2.201429 1.318532 5.760403 11.720731 2.082834 12 C 2.440057 3.587216 3.289157 9.910658 3.467768 13 C 3.199082 4.419372 2.954254 9.961468 4.224326 14 C 4.643880 5.818386 2.463368 10.008401 5.715315 15 C 5.691606 6.888966 3.133186 10.287399 6.727062 16 C 4.971017 6.463242 1.301480 8.865701 6.188437 17 C 6.461736 8.097019 2.300805 7.744424 7.714503 18 C 5.739152 7.616699 1.376340 6.843815 7.043554 19 C 8.880919 11.094824 6.465148 1.159381 9.991061 20 C 6.218567 8.288061 2.455724 5.377841 7.513919 21 C 7.225891 9.252741 3.729501 4.819497 8.479116 22 C 7.968863 10.078029 4.867716 3.501293 9.177908 23 C 7.829004 10.035718 5.070849 2.586439 9.009763 24 C 6.910348 9.155434 4.228682 3.501696 8.107765 25 C 6.046776 8.245229 2.849258 4.820761 7.315574 26 C 3.623602 4.165874 4.410381 11.311539 4.260281 27 C 4.003136 4.542514 5.168119 11.526007 4.471472 28 C 4.966043 4.962068 6.510770 12.850479 5.126936 29 C 5.553757 5.069203 7.179011 13.910113 5.576057 30 C 5.283322 4.724756 6.658581 13.741113 5.402129 31 C 4.369146 4.260272 5.336464 12.503957 4.764636 32 H 2.094474 2.144663 6.881641 10.889346 1.077422 33 H 3.224400 2.146904 6.089148 12.468736 3.140440 34 H 3.495041 5.414609 1.963202 8.144246 4.741843 35 H 5.064007 5.867496 3.314919 10.914581 6.006620 36 H 7.349157 8.954191 3.340512 7.705568 8.580387 37 H 7.620803 9.509326 4.075694 5.620148 8.854018 38 H 8.837861 10.897250 5.825662 3.482906 10.014713 39 H 7.089069 9.347719 4.861877 3.484181 8.221066 40 H 5.505739 7.691305 2.492032 5.632210 6.768763 41 H 3.955904 4.916828 4.920313 10.751149 4.542622 42 H 6.465211 5.755103 8.247496 14.918038 6.342027 43 H 6.038562 5.194194 7.413559 14.630736 6.060874 44 H 3.283482 3.900034 3.763845 10.634491 4.106971 45 H 2.617364 4.195218 2.695282 8.931434 3.813704 46 H 5.622705 7.073841 2.924811 9.531989 6.710785 47 H 6.652379 7.841617 3.442808 10.485840 7.718584 48 H 5.881074 6.795669 4.132936 11.228240 6.762013 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866523 3.896883 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477758 17 C 7.054476 4.644399 4.772416 3.903911 4.683087 18 C 6.703015 4.263461 4.238713 3.656582 4.326140 19 C 10.730442 8.836430 8.881913 8.881635 9.192097 20 C 7.544260 5.242701 5.250233 4.912800 5.438263 21 C 8.530560 6.309404 6.508916 6.131032 6.725375 22 C 9.484755 7.380770 7.568024 7.321330 7.829562 23 C 9.563906 7.548917 7.585636 7.508453 7.869283 24 C 8.698749 6.687542 6.542281 6.558381 6.808780 25 C 7.652973 5.487354 5.288075 5.200207 5.508588 26 C 3.288782 2.527655 1.516856 2.516161 3.004354 27 C 4.020737 3.635617 2.525752 3.555135 3.568258 28 C 4.601414 4.770869 3.793463 4.696253 4.572381 29 C 4.613954 5.106092 4.334196 5.072474 5.081264 30 C 3.982184 4.384112 3.832061 4.406651 4.702473 31 C 3.266578 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119501 6.636149 7.564200 33 H 1.077247 2.824506 3.701127 4.708874 5.897306 34 H 4.702447 2.635689 1.919557 2.480671 3.010676 35 H 4.635091 2.753793 2.157522 1.089632 2.153933 36 H 7.919294 5.584670 5.822182 4.936931 5.688749 37 H 8.706223 6.488279 6.815121 6.306688 7.009527 38 H 10.310773 8.253294 8.534851 8.253691 8.805585 39 H 9.002562 7.132217 6.871185 7.025579 7.144448 40 H 7.110942 4.981131 4.553601 4.566514 4.736990 41 H 4.528533 3.894212 2.722211 3.780573 3.654793 42 H 5.437338 6.153092 5.413544 6.115785 6.037553 43 H 4.438195 5.042315 4.676273 5.095198 5.453680 44 H 2.639863 1.086321 2.183122 2.664021 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212738 46 H 6.182665 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709261 1.398247 26 C 3.835225 6.192044 5.723100 10.259294 6.735349 27 C 4.828303 7.188268 6.530937 10.535840 7.363986 28 C 6.071712 8.467165 7.875494 11.878821 8.740171 29 C 6.522820 8.911506 8.508112 12.900155 9.518452 30 C 5.828942 8.134681 7.910537 12.683252 9.047372 31 C 4.499867 6.781640 6.560177 11.427220 7.714893 32 H 7.058351 8.499326 7.730612 10.101941 8.036084 33 H 5.474573 7.183816 7.018308 11.441251 8.011371 34 H 2.471883 4.215836 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032371 2.676902 4.580455 2.144324 41 H 4.848316 7.103292 6.269612 9.803097 6.921675 42 H 7.580029 9.971268 9.580131 13.922529 10.586924 43 H 6.474262 8.683998 8.601408 13.555841 9.809054 44 H 3.044834 4.662678 4.599773 9.536072 5.744260 45 H 2.631272 3.929365 3.454792 7.854770 4.314311 46 H 2.745179 4.782778 4.140798 8.473199 5.014649 47 H 2.699151 4.526656 4.395810 9.381795 5.560734 48 H 3.427843 5.713708 5.375101 10.150647 6.475175 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054207 9.000451 7.886276 6.675577 27 C 8.707185 9.619729 9.370676 8.140697 7.048276 28 C 10.084160 11.001233 10.734288 9.485974 8.414385 29 C 10.820546 11.834391 11.695283 10.506548 9.357652 30 C 10.279451 11.387145 11.408390 10.317635 9.086632 31 C 8.923396 10.050455 10.127074 9.085937 7.826832 32 H 8.961949 9.525579 9.241073 8.344346 7.703731 33 H 8.978478 10.028895 10.215433 9.381271 8.253496 34 H 5.150179 6.028429 5.845083 4.704533 3.519384 35 H 6.802330 8.064111 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287229 9.088087 8.706862 7.420462 6.425486 42 H 11.895127 12.900319 12.735458 11.527316 10.398115 43 H 10.990081 12.147995 12.254044 11.213272 9.952429 44 H 6.707658 7.877596 8.207142 7.446403 6.198546 45 H 5.309623 6.355451 6.568344 5.797412 4.631584 46 H 6.363197 7.338803 7.212711 6.061498 4.841803 47 H 6.749459 7.894711 8.044358 7.084334 5.783787 48 H 7.780928 8.868498 8.852817 7.736631 6.467084 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140960 5.140120 5.716551 6.264133 6.259535 33 H 3.391203 4.303515 4.732774 4.444650 3.555373 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949466 4.038498 36 H 7.235023 8.256937 9.529090 9.938330 9.113067 37 H 8.325890 9.154314 10.513627 11.135345 10.472025 38 H 10.034660 10.647011 12.029414 12.830492 12.335097 39 H 8.102674 8.174861 9.471871 10.586616 10.537736 40 H 5.847126 6.099549 7.447752 8.446306 8.271505 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360046 3.611984 4.716920 5.485408 5.324400 47 H 3.996065 4.611343 5.522889 5.913113 5.448201 48 H 2.664160 3.039035 3.795498 4.215040 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720932 0.000000 33 H 2.930139 4.152623 0.000000 34 H 4.416303 5.385350 5.244196 0.000000 35 H 2.803854 7.005385 4.399700 3.489749 0.000000 36 H 7.763247 9.346518 8.018276 5.252153 5.199633 37 H 9.097909 9.409859 9.050653 5.697523 6.828506 38 H 10.983876 10.346136 10.833143 7.058316 8.936543 39 H 9.378748 8.349654 9.753959 4.965072 8.038300 40 H 7.068455 7.169819 7.725698 2.692941 5.585120 41 H 3.358287 5.065730 5.002527 3.154102 4.414043 42 H 3.376724 6.948089 5.218379 6.904250 5.946840 43 H 2.129348 6.938526 3.783352 6.532513 4.530010 44 H 2.971429 5.153165 2.542289 3.533476 2.451455 45 H 4.131067 4.681268 3.705986 2.394663 3.255360 46 H 4.353230 7.438348 6.390439 2.554055 3.054014 47 H 4.500981 8.580171 6.691434 3.838814 2.508830 48 H 3.199625 7.596611 5.773584 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176546 8.845176 10.139073 7.350630 5.424787 42 H 10.993527 12.213364 13.901189 11.568687 9.467836 43 H 9.609600 11.098051 13.062250 11.487151 9.183558 44 H 5.522788 6.718514 8.684800 7.984382 5.778418 45 H 4.826095 5.501528 7.205769 6.319699 4.273454 46 H 5.800388 6.802819 8.359028 6.286882 3.970171 47 H 5.429812 6.937260 8.818645 7.498684 5.131818 48 H 6.718284 8.072716 9.857307 7.990345 5.624791 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714971 0.000000 45 H 4.478132 7.181694 6.118547 1.767179 0.000000 46 H 3.372016 6.437116 6.187963 4.651479 4.331313 47 H 4.720724 6.816601 6.074781 4.767090 4.906078 48 H 3.316142 5.104182 4.705443 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972952517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574446409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000002 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 4.71D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2242 2089. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 2 cycles NFock= 2 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 0.000000075 0.000005413 0.000002077 2 9 0.000002829 0.000004126 0.000001935 3 9 -0.000002510 -0.000002232 -0.000001198 4 8 -0.000000969 -0.000001287 -0.000000615 5 7 0.000004553 -0.000001275 0.000000346 6 7 0.000004285 -0.000003800 -0.000001354 7 7 0.000007449 -0.000003200 -0.000000733 8 7 -0.000001468 0.000001199 0.000000160 9 7 -0.000003547 -0.000007260 -0.000003166 10 6 0.000005839 -0.000003981 -0.000000272 11 6 0.000006012 -0.000000899 0.000000883 12 6 0.000003047 0.000000647 0.000000541 13 6 0.000000166 0.000000860 0.000000309 14 6 -0.000001068 0.000003042 0.000000985 15 6 -0.000003829 0.000003306 0.000000758 16 6 -0.000000748 0.000002973 0.000001095 17 6 -0.000000379 0.000003811 0.000001393 18 6 -0.000001073 0.000001666 0.000000399 19 6 -0.000003375 -0.000005546 -0.000002850 20 6 -0.000001567 -0.000000301 -0.000000318 21 6 -0.000000889 -0.000000135 -0.000000022 22 6 -0.000001160 -0.000001999 -0.000000981 23 6 -0.000002556 -0.000003955 -0.000001708 24 6 -0.000003376 -0.000004115 -0.000001735 25 6 -0.000002729 -0.000002342 -0.000001276 26 6 0.000000163 0.000000863 0.000000377 27 6 -0.000001171 -0.000000758 -0.000000412 28 6 -0.000001276 -0.000000585 -0.000000390 29 6 0.000000014 0.000001072 0.000000399 30 6 0.000001368 0.000002689 0.000001235 31 6 0.000001416 0.000002554 0.000001158 32 1 0.000006295 -0.000006404 -0.000001618 33 1 0.000006507 0.000000918 0.000001186 34 1 -0.000001243 -0.000001159 -0.000000572 35 1 -0.000000102 0.000004567 0.000001712 36 1 0.000000068 0.000004557 0.000001743 37 1 0.000000067 0.000001422 0.000000533 38 1 -0.000000856 -0.000001724 -0.000000810 39 1 -0.000004322 -0.000005615 -0.000002715 40 1 -0.000003403 -0.000002424 -0.000001386 41 1 -0.000002140 -0.000002118 -0.000001086 42 1 -0.000000091 0.000001118 0.000000413 43 1 0.000002378 0.000004060 0.000001847 44 1 0.000003885 0.000002225 0.000001378 45 1 0.000002999 0.000000074 0.000000376 46 1 -0.000004804 0.000001710 0.000000014 47 1 -0.000004758 0.000004843 0.000001205 48 1 -0.000004006 0.000003400 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007449 RMS 0.000002685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000059 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 29 DE= 3.55D-11 DEPred=-6.19D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00239 0.00297 0.00347 0.00678 Eigenvalues --- 0.00850 0.01119 0.01333 0.01684 0.01774 Eigenvalues --- 0.01835 0.01886 0.01939 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02237 0.02243 Eigenvalues --- 0.02247 0.02256 0.02264 0.02274 0.02282 Eigenvalues --- 0.02297 0.02309 0.02316 0.02322 0.02560 Eigenvalues --- 0.02656 0.02673 0.03320 0.03830 0.04691 Eigenvalues --- 0.04823 0.04972 0.05391 0.05473 0.05620 Eigenvalues --- 0.05697 0.05960 0.06035 0.06581 0.06932 Eigenvalues --- 0.07513 0.08265 0.08576 0.09627 0.12763 Eigenvalues --- 0.15535 0.15703 0.15870 0.15905 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16065 0.16120 0.16197 0.16514 0.17035 Eigenvalues --- 0.19102 0.19391 0.20665 0.22046 0.22254 Eigenvalues --- 0.22780 0.23023 0.23058 0.23607 0.23978 Eigenvalues --- 0.24171 0.24571 0.24876 0.24989 0.25099 Eigenvalues --- 0.25111 0.25565 0.25800 0.26210 0.26378 Eigenvalues --- 0.29443 0.29969 0.30582 0.31120 0.32772 Eigenvalues --- 0.33572 0.34318 0.34724 0.34953 0.35024 Eigenvalues --- 0.35094 0.35201 0.35339 0.35839 0.35949 Eigenvalues --- 0.35965 0.35993 0.36029 0.36059 0.36209 Eigenvalues --- 0.36391 0.36473 0.36584 0.36917 0.38469 Eigenvalues --- 0.39113 0.40239 0.41352 0.42232 0.42925 Eigenvalues --- 0.43344 0.44118 0.46114 0.46294 0.46803 Eigenvalues --- 0.47242 0.47560 0.47712 0.47975 0.48470 Eigenvalues --- 0.48871 0.49428 0.50156 0.52589 0.52839 Eigenvalues --- 0.53449 0.53962 0.54536 0.55939 0.60167 Eigenvalues --- 0.64114 0.67273 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.75357638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82073579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 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3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 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 0.000018 0.000004 NO Predicted change in Energy=-1.260841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902443 8.102865 6.706416 2 9 0 -1.699270 11.030194 3.033326 3 9 0 2.320441 9.171569 -0.074986 4 8 0 1.177586 8.315592 4.491140 5 7 0 1.079835 11.286282 4.981157 6 7 0 2.365009 11.070273 5.328340 7 7 0 2.159965 13.024000 4.212449 8 7 0 -0.480230 7.326213 6.511737 9 7 0 3.576362 4.014610 12.029193 10 6 0 2.968592 12.139604 4.846938 11 6 0 0.978593 12.447418 4.314628 12 6 0 0.046892 10.313633 5.240532 13 6 0 0.063551 9.133597 4.239015 14 6 0 -1.257824 8.318812 4.395543 15 6 0 -1.261719 7.089064 3.486853 16 6 0 -1.427504 7.895013 5.823998 17 6 0 -2.170447 7.374836 8.072028 18 6 0 -0.877061 7.027924 7.795428 19 6 0 2.820367 4.524960 11.313527 20 6 0 0.069203 6.385525 8.712603 21 6 0 -0.208780 6.272152 10.078873 22 6 0 0.686822 5.661151 10.934431 23 6 0 1.889662 5.153234 10.432871 24 6 0 2.180748 5.263815 9.070541 25 6 0 1.275245 5.874554 8.223250 26 6 0 0.192241 9.629925 2.811447 27 6 0 1.221025 9.172604 1.994431 28 6 0 1.316981 9.629092 0.693065 29 6 0 0.422675 10.534049 0.153062 30 6 0 -0.605846 11.000361 0.960023 31 6 0 -0.699043 10.542223 2.258831 32 1 0 4.029067 12.289101 4.964755 33 1 0 0.039452 12.822871 3.943804 34 1 0 0.993772 7.855457 5.327935 35 1 0 -2.085061 8.974369 4.124945 36 1 0 -2.727325 7.232078 8.981702 37 1 0 -1.126486 6.675073 10.482839 38 1 0 0.465400 5.580142 11.988539 39 1 0 3.109661 4.870356 8.684136 40 1 0 1.494068 5.954972 7.169066 41 1 0 1.937968 8.466337 2.381124 42 1 0 0.532963 10.865655 -0.868439 43 1 0 -1.330821 11.713265 0.596412 44 1 0 -0.907590 10.831368 5.208800 45 1 0 0.198785 9.920670 6.242960 46 1 0 -0.410921 6.452182 3.721427 47 1 0 -2.176944 6.517090 3.627389 48 1 0 -1.196976 7.386882 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647509 4.215517 4.784174 0.000000 5 N 5.382304 3.403388 5.619226 3.012420 0.000000 6 N 6.200859 4.667661 5.727390 3.114345 1.348655 7 N 7.487684 4.501032 5.766201 4.817867 2.185693 8 N 2.551119 5.225407 7.391483 2.794645 4.523121 9 N 9.328489 12.568864 13.216760 9.004156 10.429989 10 C 7.363557 5.129221 5.784001 4.237612 2.076915 11 C 6.297479 3.289561 5.639189 4.140380 1.342665 12 C 3.966723 2.904187 5.893052 2.415000 1.442322 13 C 3.993445 2.856275 4.868840 1.404910 2.493523 14 C 2.844563 3.066285 5.789370 2.437288 3.822757 15 C 3.753046 3.991196 5.464009 2.909153 5.033136 16 C 1.731274 4.206075 7.104555 2.956331 4.300911 17 C 1.711941 6.242770 9.474712 4.991704 5.951237 18 C 2.538428 6.274696 8.761430 4.098534 5.466550 19 C 8.171746 11.458923 12.310123 7.975750 9.425701 20 C 3.975516 7.546830 9.489565 4.772256 6.241994 21 C 4.688368 8.631353 10.858381 6.109044 7.265585 22 C 6.059778 9.846194 11.670434 6.985908 8.199880 23 C 6.749153 10.108034 11.258226 6.768436 8.245682 24 C 6.283958 9.206174 9.946393 5.593799 7.362417 25 C 4.971844 7.897067 8.990187 4.460588 6.311588 26 C 5.203822 2.363852 3.615359 2.349413 2.870363 27 C 6.352176 3.613594 2.343332 2.640059 3.661708 28 C 7.502886 4.066654 1.343935 4.021204 4.603287 29 C 7.740383 3.611749 2.347312 4.930554 4.930337 30 C 6.833072 2.344152 3.602621 4.780941 4.369530 31 C 5.530502 1.355880 4.054957 3.669173 3.336029 32 H 8.282740 6.174877 6.167447 4.913657 3.115106 33 H 6.210091 2.658160 5.889447 4.680864 2.125936 34 H 4.140280 4.753595 5.716971 0.972490 3.449380 35 H 2.844579 2.359424 6.089889 3.348575 4.011808 36 H 2.442512 7.132024 10.548231 6.048759 6.850941 37 H 4.410667 8.648145 11.383386 6.625746 7.509967 38 H 6.753320 10.704425 12.722742 8.012546 9.057647 39 H 7.106750 9.643706 9.790073 5.760536 7.680908 40 H 4.914957 7.284204 7.969045 3.583849 5.777664 41 H 6.501527 4.497581 2.583818 2.247904 3.930478 42 H 8.764328 4.498189 2.587387 5.970213 5.890142 43 H 7.268916 2.557516 4.499190 5.745015 5.021909 44 H 3.696894 2.323570 6.410422 3.345463 2.051493 45 H 3.624476 3.890425 6.706640 2.569670 2.057496 46 H 4.224050 4.805364 5.410006 2.566731 5.213233 47 H 3.538564 4.577029 6.401587 3.903017 5.931651 48 H 4.648395 3.725028 4.678879 3.271168 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849102 6.687460 0.000000 9 N 9.805671 12.011526 7.606903 0.000000 10 C 1.318912 1.355953 6.150988 10.861385 0.000000 11 C 2.201429 1.318532 5.760399 11.720715 2.082834 12 C 2.440057 3.587216 3.289148 9.910639 3.467768 13 C 3.199070 4.419376 2.954252 9.961463 4.224323 14 C 4.643874 5.818385 2.463369 10.008403 5.715313 15 C 5.691595 6.888968 3.133192 10.287413 6.727058 16 C 4.971027 6.463244 1.301480 8.865701 6.188445 17 C 6.461768 8.097028 2.300805 7.744423 7.714528 18 C 5.739174 7.616704 1.376340 6.843815 7.043572 19 C 8.880931 11.094823 6.465148 1.159381 9.991073 20 C 6.218587 8.288065 2.455724 5.377841 7.513937 21 C 7.225919 9.252746 3.729502 4.819496 8.479140 22 C 7.968888 10.078032 4.867716 3.501291 9.177930 23 C 7.829019 10.035719 5.070849 2.586439 9.009777 24 C 6.910353 9.155433 4.228683 3.501696 8.107774 25 C 6.046783 8.245230 2.849260 4.820761 7.315583 26 C 3.623571 4.165872 4.410380 11.311537 4.260262 27 C 4.003098 4.542518 5.168122 11.526013 4.471451 28 C 4.965998 4.962065 6.510773 12.850487 5.126904 29 C 5.553711 5.069187 7.179012 13.910116 5.576018 30 C 5.283281 4.724733 6.658579 13.741110 5.402091 31 C 4.369112 4.260255 5.336461 12.503951 4.764606 32 H 2.094475 2.144663 6.881654 10.889372 1.077422 33 H 3.224400 2.146904 6.089138 12.468709 3.140440 34 H 3.495044 5.414623 1.963204 8.144246 4.741854 35 H 5.064000 5.867488 3.314918 10.914580 6.006612 36 H 7.349194 8.954202 3.340513 7.705567 8.580416 37 H 7.620838 9.509333 4.075694 5.620146 8.854046 38 H 8.837890 10.897254 5.825662 3.482904 10.014738 39 H 7.089065 9.347716 4.861879 3.484181 8.221067 40 H 5.505735 7.691304 2.492034 5.632210 6.768764 41 H 3.955872 4.916841 4.920318 10.751160 4.542611 42 H 6.465162 5.755086 8.247497 14.918043 6.341984 43 H 6.038522 5.194165 7.413556 14.630729 6.060833 44 H 3.283484 3.900031 3.763827 10.634461 4.106971 45 H 2.617373 4.195218 2.695275 8.931409 3.813709 46 H 5.622697 7.073850 2.924819 9.532007 6.710786 47 H 6.652371 7.841616 3.442816 10.485859 7.718581 48 H 5.881054 6.795667 4.132941 11.228254 6.762001 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438667 1.547836 0.000000 14 C 4.696116 2.528953 1.560260 0.000000 15 C 5.866530 3.896883 2.549942 1.529056 0.000000 16 C 5.365808 2.892057 2.503898 1.499627 2.477758 17 C 7.054474 4.644404 4.772419 3.903910 4.683084 18 C 6.703010 4.263457 4.238712 3.656582 4.326143 19 C 10.730427 8.836411 8.881908 8.881636 9.192110 20 C 7.544252 5.242691 5.250231 4.912801 5.438271 21 C 8.530550 6.309396 6.508915 6.131032 6.725381 22 C 9.484743 7.380758 7.568022 7.321330 7.829570 23 C 9.563894 7.548900 7.585633 7.508454 7.869295 24 C 8.698738 6.687523 6.542276 6.558384 6.808795 25 C 7.652965 5.487338 5.288071 5.200210 5.508601 26 C 3.288795 2.527654 1.516856 2.516161 3.004355 27 C 4.020758 3.635616 2.525752 3.555136 3.568260 28 C 4.601433 4.770867 3.793463 4.696254 4.572383 29 C 4.613964 5.106089 4.334195 5.072475 5.081267 30 C 3.982185 4.384110 3.832060 4.406651 4.702476 31 C 3.266579 3.082079 2.546940 3.133900 3.707957 32 H 3.122998 4.453790 5.119494 6.636145 7.564192 33 H 1.077247 2.824506 3.701144 4.708879 5.897321 34 H 4.702460 2.635687 1.919557 2.480673 3.010678 35 H 4.635086 2.753795 2.157522 1.089632 2.153933 36 H 7.919292 5.584677 5.822186 4.936931 5.688745 37 H 8.706214 6.488275 6.815121 6.306688 7.009529 38 H 10.310760 8.253283 8.534849 8.253691 8.805592 39 H 9.002551 7.132196 6.871180 7.025583 7.144465 40 H 7.110935 4.981113 4.553596 4.566518 4.737005 41 H 4.528559 3.894211 2.722211 3.780574 3.654794 42 H 5.437347 6.153090 5.413544 6.115785 6.037557 43 H 4.438188 5.042313 4.676272 5.095197 5.453683 44 H 2.639858 1.086321 2.183123 2.664018 4.134652 45 H 3.272770 1.087361 2.157213 2.846158 4.212742 46 H 6.182677 4.174695 2.771825 2.157773 1.088349 47 H 6.752666 4.686300 3.498573 2.163571 1.088366 48 H 5.818018 4.236221 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598282 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218460 0.000000 21 C 4.714120 3.015207 2.496380 3.708474 1.398864 22 C 5.964650 4.392500 3.763926 2.446765 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791403 24 C 5.521117 4.938252 3.753423 2.446631 2.417638 25 C 4.140474 3.761184 2.479055 3.709261 1.398247 26 C 3.835225 6.192046 5.723100 10.259292 6.735348 27 C 4.828304 7.188271 6.530940 10.535845 7.363990 28 C 6.071713 8.467167 7.875497 11.878827 8.740176 29 C 6.522821 8.911506 8.508113 12.900158 9.518453 30 C 5.828941 8.134680 7.910535 12.683248 9.047370 31 C 4.499865 6.781639 6.560175 11.427214 7.714889 32 H 7.058362 8.499360 7.730639 10.101967 8.036112 33 H 5.474566 7.183800 7.018291 11.441225 8.011352 34 H 2.471887 4.215843 3.205207 7.089145 3.804144 35 H 2.117586 4.259726 4.326703 9.774261 5.691184 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825316 2.718738 2.721929 4.570631 2.155747 38 H 6.851517 5.050512 4.634702 2.667380 3.396670 39 H 6.157500 5.875937 4.619400 2.667712 3.397195 40 H 3.756135 4.032372 2.676902 4.580454 2.144324 41 H 4.848319 7.103298 6.269617 9.803107 6.921683 42 H 7.580029 9.971268 9.580132 13.922533 10.586926 43 H 6.474261 8.683996 8.601404 13.555835 9.809050 44 H 3.044825 4.662671 4.599757 9.536044 5.744239 45 H 2.631280 3.929379 3.454791 7.854745 4.314300 46 H 2.745179 4.782776 4.140802 8.473215 5.014658 47 H 2.699152 4.526652 4.395815 9.381812 5.560745 48 H 3.427843 5.713706 5.375104 10.150659 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404319 1.398702 0.000000 24 C 2.782682 2.421524 1.397462 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054206 9.000450 7.886275 6.675576 27 C 8.707190 9.619734 9.370682 8.140702 7.048281 28 C 10.084165 11.001238 10.734295 9.485981 8.414391 29 C 10.820546 11.834393 11.695285 10.506552 9.357655 30 C 10.279447 11.387141 11.408387 10.317633 9.086631 31 C 8.923391 10.050449 10.127069 9.085933 7.826828 32 H 8.961987 9.525616 9.241100 8.344364 7.703748 33 H 8.978452 10.028868 10.215410 9.381253 8.253481 34 H 5.150184 6.028433 5.845083 4.704532 3.519383 35 H 6.802328 8.064109 8.377913 7.511608 6.139757 36 H 2.910036 4.235252 5.267262 5.288773 4.294029 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287238 9.088097 8.706871 7.420471 6.425494 42 H 11.895128 12.900321 12.735462 11.527321 10.398119 43 H 10.990075 12.147988 12.254038 11.213269 9.952426 44 H 6.707637 7.877572 8.207115 7.446376 6.198522 45 H 5.309616 6.355438 6.568323 5.797387 4.631562 46 H 6.363205 7.338814 7.212726 6.061516 4.841819 47 H 6.749467 7.894723 8.044375 7.084354 5.783805 48 H 7.780933 8.868505 8.852828 7.736645 6.467096 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140932 5.140086 5.716502 6.264077 6.259484 33 H 3.391235 4.303559 4.732822 4.444692 3.555404 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949464 4.038496 36 H 7.235025 8.256940 9.529092 9.938330 9.113066 37 H 8.325890 9.154318 10.513631 11.135345 10.472020 38 H 10.034659 10.647016 12.029419 12.830493 12.335092 39 H 8.102673 8.174866 9.471878 10.586621 10.537735 40 H 5.847125 6.099554 7.447758 8.446310 8.271505 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175524 5.236267 4.262829 45 H 3.443814 4.433349 5.668926 6.124804 5.451843 46 H 3.360048 3.611988 4.716925 5.485413 5.324405 47 H 3.996066 4.611344 5.522891 5.913115 5.448202 48 H 2.664160 3.039035 3.795499 4.215043 3.950005 31 32 33 34 35 31 C 0.000000 32 H 5.720895 0.000000 33 H 2.930164 4.152623 0.000000 34 H 4.416303 5.385361 5.244211 0.000000 35 H 2.803853 7.005375 4.399697 3.489751 0.000000 36 H 7.763246 9.346559 8.018257 5.252160 5.199632 37 H 9.097904 9.409903 9.050625 5.697529 6.828503 38 H 10.983870 10.346178 10.833112 7.058320 8.936540 39 H 9.378744 8.349663 9.753944 4.965068 8.038301 40 H 7.068452 7.169826 7.725688 2.692936 5.585123 41 H 3.358287 5.065705 5.002571 3.154104 4.414042 42 H 3.376724 6.948028 5.218421 6.904251 5.946838 43 H 2.129348 6.938473 3.783373 6.532513 4.530008 44 H 2.971433 5.153166 2.542280 3.533471 2.451454 45 H 4.131066 4.681274 3.705978 2.394657 3.255369 46 H 4.353233 7.438345 6.390459 2.554058 3.054014 47 H 4.500982 8.580165 6.691442 3.838818 2.508829 48 H 3.199627 7.596592 5.773605 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303703 4.943407 4.291269 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176551 8.845185 10.139083 7.350639 5.424794 42 H 10.993527 12.213364 13.901190 11.568693 9.467841 43 H 9.609597 11.098044 13.062243 11.487148 9.183557 44 H 5.522781 6.718496 8.684776 7.984355 5.778394 45 H 4.826112 5.501528 7.205758 6.319668 4.273429 46 H 5.800384 6.802823 8.359039 6.286903 3.970190 47 H 5.429806 6.937263 8.818655 7.498707 5.131839 48 H 6.718281 8.072718 9.857314 7.990361 5.624805 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245734 4.714976 0.000000 45 H 4.478127 7.181690 6.118546 1.767179 0.000000 46 H 3.372019 6.437122 6.187968 4.651476 4.331314 47 H 4.720725 6.816603 6.074783 4.767087 4.906084 48 H 3.316141 5.104186 4.705447 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389281 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5976764984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5578258792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000017 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2600 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000081 0.000005426 0.000002040 2 9 0.000002766 0.000004160 0.000001944 3 9 -0.000002564 -0.000002203 -0.000001164 4 8 -0.000000945 -0.000001362 -0.000000536 5 7 0.000004435 -0.000000895 -0.000000086 6 7 0.000004673 -0.000003273 0.000000167 7 7 0.000006541 -0.000002582 0.000000609 8 7 -0.000001365 0.000001210 0.000000378 9 7 -0.000003524 -0.000007246 -0.000003206 10 6 0.000006111 -0.000005172 -0.000001847 11 6 0.000006244 -0.000000938 -0.000000213 12 6 0.000002941 0.000000389 0.000000658 13 6 0.000000154 0.000000794 0.000000304 14 6 -0.000001007 0.000003063 0.000001008 15 6 -0.000003875 0.000003247 0.000000709 16 6 -0.000000957 0.000003068 0.000000939 17 6 -0.000000089 0.000003838 0.000001387 18 6 -0.000001091 0.000001405 0.000000686 19 6 -0.000002923 -0.000005917 -0.000002320 20 6 -0.000001682 -0.000000243 -0.000000375 21 6 -0.000000890 -0.000000078 -0.000000351 22 6 -0.000001735 -0.000001739 -0.000000819 23 6 -0.000002624 -0.000003871 -0.000001879 24 6 -0.000003315 -0.000004020 -0.000002343 25 6 -0.000002942 -0.000002242 -0.000001192 26 6 0.000000313 0.000000787 0.000000288 27 6 -0.000001176 -0.000000769 -0.000000417 28 6 -0.000001241 -0.000000622 -0.000000397 29 6 0.000000049 0.000001043 0.000000402 30 6 0.000001307 0.000002728 0.000001225 31 6 0.000001409 0.000002596 0.000001112 32 1 0.000006326 -0.000006379 -0.000001525 33 1 0.000006712 0.000000854 0.000001251 34 1 -0.000001307 -0.000001046 -0.000000684 35 1 -0.000000093 0.000004560 0.000001728 36 1 0.000000088 0.000004569 0.000001736 37 1 0.000000125 0.000001375 0.000000552 38 1 -0.000000824 -0.000001769 -0.000000717 39 1 -0.000004234 -0.000005657 -0.000002688 40 1 -0.000003360 -0.000002453 -0.000001345 41 1 -0.000002175 -0.000002078 -0.000001076 42 1 -0.000000089 0.000001120 0.000000403 43 1 0.000002367 0.000004067 0.000001845 44 1 0.000003927 0.000002281 0.000001371 45 1 0.000002986 0.000000007 0.000000457 46 1 -0.000004791 0.000001719 0.000000017 47 1 -0.000004741 0.000004867 0.000001213 48 1 -0.000003997 0.000003378 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007246 RMS 0.000002688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000089 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 30 DE= 2.36D-11 DEPred=-1.26D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00238 0.00303 0.00343 0.00681 Eigenvalues --- 0.00850 0.01118 0.01336 0.01683 0.01769 Eigenvalues --- 0.01830 0.01879 0.01939 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02236 0.02243 Eigenvalues --- 0.02247 0.02256 0.02264 0.02275 0.02282 Eigenvalues --- 0.02297 0.02309 0.02316 0.02322 0.02563 Eigenvalues --- 0.02641 0.02671 0.03405 0.03814 0.04693 Eigenvalues --- 0.04822 0.04963 0.05381 0.05464 0.05618 Eigenvalues --- 0.05697 0.05948 0.06002 0.06563 0.06840 Eigenvalues --- 0.07500 0.08271 0.08554 0.09624 0.12750 Eigenvalues --- 0.15493 0.15698 0.15846 0.15901 0.15980 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16066 0.16120 0.16157 0.16499 0.17038 Eigenvalues --- 0.19077 0.19391 0.20622 0.22047 0.22234 Eigenvalues --- 0.22779 0.22994 0.23069 0.23619 0.23980 Eigenvalues --- 0.24166 0.24573 0.24873 0.24988 0.25085 Eigenvalues --- 0.25115 0.25580 0.25807 0.26144 0.26369 Eigenvalues --- 0.29408 0.29970 0.30530 0.31122 0.32758 Eigenvalues --- 0.33599 0.34376 0.34730 0.34952 0.35023 Eigenvalues --- 0.35093 0.35203 0.35334 0.35839 0.35949 Eigenvalues --- 0.35966 0.35993 0.36028 0.36061 0.36200 Eigenvalues --- 0.36391 0.36479 0.36607 0.36934 0.38452 Eigenvalues --- 0.39089 0.40240 0.41418 0.42269 0.42920 Eigenvalues --- 0.43300 0.44028 0.46110 0.46296 0.46795 Eigenvalues --- 0.47236 0.47567 0.47696 0.47974 0.48436 Eigenvalues --- 0.48866 0.49369 0.50155 0.52598 0.52842 Eigenvalues --- 0.53429 0.53978 0.54498 0.55922 0.60176 Eigenvalues --- 0.63978 0.67267 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.46954967D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07396154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 -0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 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-0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 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-3.13852 -0.00000 0.00000 -0.00000 -0.00000 -3.13852 D30 1.24913 0.00000 0.00000 -0.00002 -0.00002 1.24912 D31 -2.92269 0.00000 0.00000 -0.00002 -0.00002 -2.92271 D32 -0.81156 -0.00000 0.00000 -0.00002 -0.00002 -0.81158 D33 -2.92615 -0.00000 0.00000 -0.00001 -0.00001 -2.92616 D34 -0.81478 -0.00000 0.00000 -0.00001 -0.00001 -0.81480 D35 1.29634 -0.00000 0.00000 -0.00001 -0.00001 1.29633 D36 -0.84236 -0.00000 0.00000 -0.00001 -0.00001 -0.84237 D37 1.26901 -0.00000 0.00000 -0.00001 -0.00001 1.26899 D38 -2.90305 -0.00000 0.00000 -0.00001 -0.00001 -2.90306 D39 -0.98012 -0.00000 0.00000 -0.00000 -0.00000 -0.98012 D40 1.14482 -0.00000 0.00000 -0.00000 -0.00000 1.14482 D41 -3.07523 -0.00000 0.00000 -0.00000 -0.00000 -3.07524 D42 -3.08286 -0.00000 0.00000 -0.00000 -0.00000 -3.08287 D43 -0.95792 -0.00000 0.00000 -0.00000 -0.00000 -0.95792 D44 1.10521 -0.00000 0.00000 -0.00000 -0.00000 1.10520 D45 1.07405 0.00000 0.00000 -0.00000 -0.00000 1.07404 D46 -3.08419 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00231 D84 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D85 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12347 -0.00000 0.00000 -0.00000 -0.00000 -3.12347 D88 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D91 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D92 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D93 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D94 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D95 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D97 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.721759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902436 8.102887 6.706428 2 9 0 -1.699284 11.030187 3.033307 3 9 0 2.320445 9.171560 -0.074980 4 8 0 1.177587 8.315615 4.491151 5 7 0 1.079826 11.286296 4.981161 6 7 0 2.364988 11.070299 5.328399 7 7 0 2.159982 13.023993 4.212444 8 7 0 -0.480228 7.326220 6.511741 9 7 0 3.576361 4.014574 12.029172 10 6 0 2.968588 12.139613 4.846981 11 6 0 0.978608 12.447411 4.314592 12 6 0 0.046876 10.313652 5.240526 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257824 8.318817 4.395547 15 6 0 -1.261710 7.089065 3.486863 16 6 0 -1.427502 7.895024 5.824004 17 6 0 -2.170438 7.374855 8.072038 18 6 0 -0.877056 7.027934 7.795433 19 6 0 2.820367 4.524932 11.313511 20 6 0 0.069207 6.385527 8.712604 21 6 0 -0.208774 6.272148 10.078873 22 6 0 0.686826 5.661137 10.934426 23 6 0 1.889664 5.153217 10.432861 24 6 0 2.180747 5.263804 9.070530 25 6 0 1.275246 5.874553 8.223245 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221025 9.172606 1.994435 28 6 0 1.316981 9.629083 0.693065 29 6 0 0.422670 10.534029 0.153052 30 6 0 -0.605856 11.000341 0.960007 31 6 0 -0.699053 10.542215 2.258819 32 1 0 4.029058 12.289116 4.964833 33 1 0 0.039480 12.822853 3.943725 34 1 0 0.993771 7.855480 5.327945 35 1 0 -2.085064 8.974368 4.124945 36 1 0 -2.727313 7.232102 8.981715 37 1 0 -1.126477 6.675071 10.482844 38 1 0 0.465407 5.580123 11.988534 39 1 0 3.109658 4.870343 8.684121 40 1 0 1.494066 5.954975 7.169061 41 1 0 1.937972 8.466347 2.381137 42 1 0 0.532957 10.865626 -0.868451 43 1 0 -1.330835 11.713238 0.596387 44 1 0 -0.907604 10.831389 5.208779 45 1 0 0.198755 9.920695 6.242959 46 1 0 -0.410907 6.452190 3.721441 47 1 0 -2.176931 6.517085 3.627402 48 1 0 -1.196969 7.386878 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848555 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647504 4.215518 4.784173 0.000000 5 N 5.382291 3.403407 5.619235 3.012409 0.000000 6 N 6.200827 4.667694 5.727451 3.114352 1.348655 7 N 7.487678 4.501062 5.766193 4.817841 2.185693 8 N 2.551119 5.225416 7.391477 2.794644 4.523123 9 N 9.328490 12.568884 13.216744 9.004157 10.430009 10 C 7.363533 5.129256 5.784040 4.237600 2.076915 11 C 6.297482 3.289578 5.639155 4.140351 1.342665 12 C 3.966711 2.904189 5.893055 2.414999 1.442322 13 C 3.993440 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753054 3.991194 5.464004 2.909156 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300907 17 C 1.711941 6.242776 9.474707 4.991698 5.951227 18 C 2.538429 6.274706 8.761423 4.098531 5.466549 19 C 8.171747 11.458943 12.310109 7.975751 9.425719 20 C 3.975516 7.546843 9.489556 4.772254 6.241999 21 C 4.688369 8.631370 10.858372 6.109042 7.265592 22 C 6.059778 9.846213 11.670424 6.985907 8.199892 23 C 6.749153 10.108052 11.258213 6.768436 8.245697 24 C 6.283957 9.206187 9.946377 5.593800 7.362430 25 C 4.971844 7.897078 8.990174 4.460588 6.311597 26 C 5.203820 2.363852 3.615359 2.349413 2.870372 27 C 6.352173 3.613594 2.343332 2.640058 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603299 29 C 7.740382 3.611749 2.347312 4.930554 4.930355 30 C 6.833073 2.344152 3.602621 4.780941 4.369551 31 C 5.530502 1.355880 4.054957 3.669173 3.336048 32 H 8.282710 6.174917 6.167514 4.913651 3.115106 33 H 6.210111 2.658159 5.889375 4.680828 2.125935 34 H 4.140272 4.753596 5.716968 0.972490 3.449371 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132030 10.548226 6.048753 6.850929 37 H 4.410669 8.648164 11.383381 6.625743 7.509972 38 H 6.753321 10.704447 12.722733 8.012545 9.057660 39 H 7.106749 9.643718 9.790055 5.760538 7.680923 40 H 4.914955 7.284211 7.969030 3.583850 5.777671 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764329 4.498188 2.587387 5.970213 5.890161 43 H 7.268917 2.557516 4.499190 5.745015 5.021933 44 H 3.696895 2.323566 6.410417 3.345464 2.051494 45 H 3.624447 3.890423 6.706648 2.569674 2.057495 46 H 4.224058 4.805362 5.409997 2.566734 5.213229 47 H 3.538576 4.577028 6.401582 3.903019 5.931652 48 H 4.648402 3.725024 4.678876 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849091 6.687458 0.000000 9 N 9.805664 12.011536 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861377 0.000000 11 C 2.201430 1.318532 5.760405 11.720743 2.082834 12 C 2.440057 3.587216 3.289160 9.910669 3.467767 13 C 3.199086 4.419369 2.954256 9.961472 4.224327 14 C 4.643881 5.818385 2.463368 10.008401 5.715315 15 C 5.691609 6.888963 3.133184 10.287394 6.727063 16 C 4.971014 6.463241 1.301480 8.865701 6.188434 17 C 6.461730 8.097022 2.300805 7.744424 7.714499 18 C 5.739148 7.616701 1.376340 6.843815 7.043551 19 C 8.880921 11.094832 6.465148 1.159381 9.991063 20 C 6.218565 8.288065 2.455724 5.377841 7.513918 21 C 7.225891 9.252751 3.729502 4.819498 8.479119 22 C 7.968865 10.078040 4.867716 3.501293 9.177912 23 C 7.829005 10.035724 5.070849 2.586439 9.009764 24 C 6.910346 9.155434 4.228681 3.501696 8.107762 25 C 6.046772 8.245228 2.849258 4.820761 7.315569 26 C 3.623613 4.165872 4.410382 11.311542 4.260287 27 C 4.003149 4.542508 5.168119 11.526007 4.471478 28 C 4.966059 4.962065 6.510770 12.850479 5.126946 29 C 5.553774 5.069205 7.179010 13.910115 5.576071 30 C 5.283337 4.724761 6.658581 13.741117 5.402143 31 C 4.369158 4.260276 5.336465 12.503962 4.764646 32 H 2.094474 2.144663 6.881636 10.889346 1.077422 33 H 3.224400 2.146904 6.089152 12.468751 3.140440 34 H 3.495039 5.414602 1.963202 8.144248 4.741837 35 H 5.064010 5.867498 3.314919 10.914582 6.006622 36 H 7.349150 8.954195 3.340512 7.705569 8.580383 37 H 7.620804 9.509339 4.075695 5.620148 8.854023 38 H 8.837864 10.897264 5.825662 3.482906 10.014720 39 H 7.089066 9.347716 4.861877 3.484181 8.221060 40 H 5.505732 7.691297 2.492031 5.632210 6.768753 41 H 3.955915 4.916818 4.920312 10.751148 4.542624 42 H 6.465229 5.755106 8.247495 14.918040 6.342043 43 H 6.038577 5.194203 7.413560 14.630740 6.060890 44 H 3.283481 3.900036 3.763851 10.634504 4.106971 45 H 2.617360 4.195219 2.695286 8.931447 3.813702 46 H 5.622708 7.073836 2.924809 9.531982 6.710783 47 H 6.652381 7.841615 3.442805 10.485832 7.718585 48 H 5.881080 6.795666 4.132935 11.228235 6.762015 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696112 2.528952 1.560259 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054482 4.644402 4.772416 3.903911 4.683086 18 C 6.703020 4.263466 4.238714 3.656582 4.326138 19 C 10.730453 8.836440 8.881917 8.881635 9.192092 20 C 7.544267 5.242708 5.250236 4.912800 5.438260 21 C 8.530573 6.309414 6.508920 6.131032 6.725371 22 C 9.484770 7.380781 7.568029 7.321330 7.829558 23 C 9.563916 7.548926 7.585640 7.508453 7.869279 24 C 8.698753 6.687548 6.542283 6.558380 6.808776 25 C 7.652975 5.487358 5.288076 5.200206 5.508584 26 C 3.288775 2.527655 1.516856 2.516161 3.004353 27 C 4.020727 3.635618 2.525752 3.555135 3.568257 28 C 4.601405 4.770870 3.793463 4.696252 4.572378 29 C 4.613948 5.106093 4.334196 5.072473 5.081261 30 C 3.982183 4.384113 3.832061 4.406650 4.702470 31 C 3.266577 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119503 6.636150 7.564202 33 H 1.077247 2.824507 3.701119 4.708872 5.897299 34 H 4.702441 2.635690 1.919557 2.480671 3.010676 35 H 4.635093 2.753792 2.157521 1.089632 2.153933 36 H 7.919302 5.584673 5.822183 4.936931 5.688747 37 H 8.706240 6.488291 6.815126 6.306690 7.009524 38 H 10.310791 8.253307 8.534857 8.253692 8.805580 39 H 9.002562 7.132222 6.871186 7.025578 7.144444 40 H 7.110937 4.981131 4.553600 4.566512 4.736987 41 H 4.528521 3.894212 2.722211 3.780572 3.654792 42 H 5.437333 6.153093 5.413544 6.115784 6.037550 43 H 4.438196 5.042317 4.676273 5.095197 5.453677 44 H 2.639866 1.086321 2.183123 2.664023 4.134656 45 H 3.272776 1.087361 2.157213 2.846150 4.212737 46 H 6.182658 4.174695 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709261 1.398247 26 C 3.835225 6.192045 5.723101 10.259297 6.735350 27 C 4.828302 7.188267 6.530937 10.535841 7.363985 28 C 6.071711 8.467164 7.875493 11.878821 8.740171 29 C 6.522820 8.911505 8.508112 12.900157 9.518452 30 C 5.828942 8.134682 7.910538 12.683256 9.047374 31 C 4.499867 6.781641 6.560179 11.427224 7.714896 32 H 7.058347 8.499319 7.730607 10.101940 8.036079 33 H 5.474576 7.183828 7.018317 11.441266 8.011383 34 H 2.471882 4.215835 3.205202 7.089147 3.804142 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825318 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032372 2.676902 4.580455 2.144324 41 H 4.848315 7.103291 6.269611 9.803096 6.921674 42 H 7.580028 9.971268 9.580131 13.922530 10.586925 43 H 6.474262 8.683999 8.601409 13.555846 9.809056 44 H 3.044838 4.662685 4.599781 9.536085 5.744270 45 H 2.631270 3.929365 3.454796 7.854782 4.314318 46 H 2.745178 4.782777 4.140795 8.473192 5.014644 47 H 2.699151 4.526654 4.395807 9.381787 5.560729 48 H 3.427843 5.713707 5.375099 10.150642 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015672 9.054211 9.000454 7.886276 6.675577 27 C 8.707187 9.619731 9.370677 8.140695 7.048274 28 C 10.084162 11.001235 10.734288 9.485972 8.414383 29 C 10.820549 11.834394 11.695284 10.506547 9.357650 30 C 10.279455 11.387149 11.408393 10.317635 9.086632 31 C 8.923401 10.050460 10.127078 9.085939 7.826832 32 H 8.961948 9.525579 9.241070 8.344339 7.703723 33 H 8.978496 10.028915 10.215447 9.381278 8.253501 34 H 5.150181 6.028432 5.845084 4.704534 3.519384 35 H 6.802331 8.064112 8.377915 7.511607 6.139756 36 H 2.910035 4.235252 5.267263 5.288774 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287229 9.088088 8.706861 7.420459 6.425483 42 H 11.895130 12.900322 12.735459 11.527314 10.398113 43 H 10.990087 12.148001 12.254048 11.213273 9.952429 44 H 6.707672 7.877611 8.207154 7.446411 6.198553 45 H 5.309634 6.355463 6.568355 5.797420 4.631590 46 H 6.363192 7.338797 7.212705 6.061492 4.841799 47 H 6.749452 7.894704 8.044351 7.084328 5.783782 48 H 7.780924 8.868494 8.852812 7.736626 6.467081 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140968 5.140131 5.716567 6.264153 6.259553 33 H 3.391189 4.303497 4.732755 4.444632 3.555360 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949466 4.038497 36 H 7.235024 8.256937 9.529089 9.938330 9.113068 37 H 8.325895 9.154317 10.513631 11.135350 10.472031 38 H 10.034665 10.647014 12.029417 12.830497 12.335103 39 H 8.102673 8.174858 9.471867 10.586614 10.537735 40 H 5.847124 6.099545 7.447748 8.446302 8.271502 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196978 5.175518 5.236261 4.262823 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360044 3.611982 4.716917 5.485404 5.324397 47 H 3.996064 4.611342 5.522887 5.913110 5.448198 48 H 2.664159 3.039034 3.795495 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720945 0.000000 33 H 2.930128 4.152623 0.000000 34 H 4.416303 5.385345 5.244190 0.000000 35 H 2.803854 7.005388 4.399700 3.489749 0.000000 36 H 7.763248 9.346512 8.018290 5.252152 5.199633 37 H 9.097916 9.409861 9.050676 5.697525 6.828509 38 H 10.983883 10.346138 10.833166 7.058319 8.936545 39 H 9.378748 8.349646 9.753961 4.965072 8.038299 40 H 7.068452 7.169808 7.725695 2.692939 5.585119 41 H 3.358287 5.065736 5.002509 3.154101 4.414043 42 H 3.376724 6.948112 5.218362 6.904249 5.946840 43 H 2.129348 6.938546 3.783343 6.532513 4.530010 44 H 2.971427 5.153165 2.542293 3.533478 2.451456 45 H 4.131068 4.681265 3.705990 2.394664 3.255357 46 H 4.353228 7.438348 6.390431 2.554056 3.054014 47 H 4.500979 8.580172 6.691430 3.838814 2.508830 48 H 3.199622 7.596616 5.773574 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264144 0.000000 38 H 4.686518 2.449511 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845178 10.139074 7.350626 5.424782 42 H 10.993527 12.213369 13.901193 11.568684 9.467831 43 H 9.609602 11.098058 13.062258 11.487150 9.183556 44 H 5.522794 6.718530 8.684816 7.984389 5.778421 45 H 4.826095 5.501540 7.205782 6.319706 4.273457 46 H 5.800386 6.802814 8.359022 6.286876 3.970167 47 H 5.429809 6.937253 8.818637 7.498679 5.131816 48 H 6.718283 8.072714 9.857303 7.990340 5.624788 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478133 7.181695 6.118548 1.767180 0.000000 46 H 3.372015 6.437112 6.187960 4.651481 4.331313 47 H 4.720723 6.816597 6.074778 4.767091 4.906076 48 H 3.316142 5.104178 4.705439 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5970758477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572252379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000030 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2549 453. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000047 0.000005409 0.000002108 2 9 0.000002745 0.000004189 0.000001998 3 9 -0.000002612 -0.000002185 -0.000001108 4 8 -0.000000986 -0.000001159 -0.000000654 5 7 0.000004608 -0.000001286 0.000000347 6 7 0.000004559 -0.000003913 -0.000001484 7 7 0.000007268 -0.000003305 -0.000000830 8 7 -0.000001405 0.000001124 0.000000284 9 7 -0.000003710 -0.000007136 -0.000003304 10 6 0.000005665 -0.000004008 -0.000000070 11 6 0.000006239 -0.000000496 0.000000881 12 6 0.000002962 0.000000531 0.000000553 13 6 0.000000344 0.000000639 0.000000421 14 6 -0.000001076 0.000003043 0.000000999 15 6 -0.000003815 0.000003278 0.000000766 16 6 -0.000000817 0.000002916 0.000001182 17 6 -0.000000410 0.000003763 0.000001385 18 6 -0.000001074 0.000001777 0.000000166 19 6 -0.000002932 -0.000005845 -0.000002451 20 6 -0.000001577 -0.000000293 -0.000000304 21 6 -0.000000908 -0.000000152 -0.000000026 22 6 -0.000001253 -0.000001955 -0.000000934 23 6 -0.000002765 -0.000003803 -0.000001932 24 6 -0.000003352 -0.000004115 -0.000001847 25 6 -0.000002707 -0.000002343 -0.000001272 26 6 0.000000174 0.000000834 0.000000490 27 6 -0.000000970 -0.000000827 -0.000000639 28 6 -0.000001263 -0.000000577 -0.000000457 29 6 0.000000018 0.000001055 0.000000491 30 6 0.000001500 0.000002677 0.000001024 31 6 0.000001232 0.000002729 0.000001042 32 1 0.000006285 -0.000006405 -0.000001639 33 1 0.000006457 0.000000863 0.000001193 34 1 -0.000001274 -0.000001213 -0.000000516 35 1 -0.000000135 0.000004621 0.000001681 36 1 0.000000065 0.000004587 0.000001736 37 1 0.000000066 0.000001424 0.000000544 38 1 -0.000000834 -0.000001742 -0.000000771 39 1 -0.000004300 -0.000005617 -0.000002686 40 1 -0.000003401 -0.000002417 -0.000001383 41 1 -0.000002158 -0.000002126 -0.000001062 42 1 -0.000000101 0.000001113 0.000000459 43 1 0.000002396 0.000004042 0.000001885 44 1 0.000003785 0.000002251 0.000001341 45 1 0.000003004 0.000000068 0.000000429 46 1 -0.000004802 0.000001715 0.000000025 47 1 -0.000004767 0.000004841 0.000001211 48 1 -0.000004015 0.000003429 0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007268 RMS 0.000002686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000075 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 31 DE= 0.00D+00 DEPred=-2.72D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00240 0.00306 0.00351 0.00684 Eigenvalues --- 0.00851 0.01125 0.01337 0.01684 0.01777 Eigenvalues --- 0.01837 0.01898 0.01941 0.02113 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02237 0.02245 Eigenvalues --- 0.02246 0.02257 0.02264 0.02274 0.02282 Eigenvalues --- 0.02298 0.02310 0.02316 0.02324 0.02562 Eigenvalues --- 0.02644 0.02684 0.03517 0.03859 0.04697 Eigenvalues --- 0.04826 0.04974 0.05396 0.05468 0.05618 Eigenvalues --- 0.05697 0.05958 0.06063 0.06575 0.06969 Eigenvalues --- 0.07511 0.08270 0.08565 0.09632 0.12762 Eigenvalues --- 0.15551 0.15702 0.15813 0.15903 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16068 0.16120 0.16130 0.16508 0.17036 Eigenvalues --- 0.19125 0.19388 0.20671 0.22048 0.22258 Eigenvalues --- 0.22788 0.23012 0.23070 0.23612 0.23992 Eigenvalues --- 0.24194 0.24578 0.24881 0.24991 0.25078 Eigenvalues --- 0.25121 0.25604 0.25801 0.26206 0.26407 Eigenvalues --- 0.29461 0.29973 0.30575 0.31190 0.32818 Eigenvalues --- 0.33628 0.34319 0.34747 0.34956 0.35025 Eigenvalues --- 0.35098 0.35216 0.35343 0.35841 0.35949 Eigenvalues --- 0.35968 0.35992 0.36031 0.36066 0.36206 Eigenvalues --- 0.36392 0.36477 0.36588 0.36925 0.38480 Eigenvalues --- 0.39124 0.40160 0.41401 0.42281 0.42921 Eigenvalues --- 0.43300 0.44179 0.46115 0.46346 0.46829 Eigenvalues --- 0.47248 0.47577 0.47771 0.47986 0.48458 Eigenvalues --- 0.48863 0.49414 0.50197 0.52679 0.52876 Eigenvalues --- 0.53538 0.53988 0.54522 0.55919 0.60178 Eigenvalues --- 0.64024 0.67306 1.28705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.24998006D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45111 0.54889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 0.00000 -0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R37 2.64317 -0.00000 -0.00000 0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 -0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 -0.00000 0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 0.00000 1.97149 A16 1.87822 0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 -0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 -0.00000 0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 -0.00000 0.00000 1.91379 A22 1.92783 0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 -0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 0.00000 -0.00000 1.94178 A28 1.91661 -0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 -0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 0.00000 1.91612 A31 1.91171 -0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 0.00000 1.91831 A34 1.92631 -0.00000 0.00000 -0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 0.00000 -0.00000 1.92871 A36 1.89865 0.00000 -0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 0.00000 1.89708 A38 1.89417 0.00000 -0.00000 0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 -0.00000 -0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 0.00000 1.98931 A46 2.08560 0.00000 0.00000 -0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 0.00000 -0.00000 2.20824 A48 2.11564 0.00000 -0.00000 0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 -0.00000 0.00000 0.00000 2.10835 A52 2.09863 -0.00000 -0.00000 0.00000 0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 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-0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.379734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102874 6.706422 2 9 0 -1.699274 11.030194 3.033319 3 9 0 2.320439 9.171562 -0.074985 4 8 0 1.177586 8.315601 4.491144 5 7 0 1.079833 11.286287 4.981159 6 7 0 2.365002 11.070282 5.328366 7 7 0 2.159976 13.023994 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576364 4.014599 12.029185 10 6 0 2.968593 12.139604 4.846955 11 6 0 0.978603 12.447413 4.314611 12 6 0 0.046887 10.313640 5.240530 13 6 0 0.063549 9.133603 4.239016 14 6 0 -1.257825 8.318815 4.395545 15 6 0 -1.261718 7.089066 3.486858 16 6 0 -1.427504 7.895019 5.824001 17 6 0 -2.170444 7.374843 8.072032 18 6 0 -0.877059 7.027928 7.795430 19 6 0 2.820369 4.524951 11.313521 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208782 6.272141 10.078871 22 6 0 0.686819 5.661137 10.934428 23 6 0 1.889664 5.153229 10.432867 24 6 0 2.180753 5.263822 9.070539 25 6 0 1.275250 5.874564 8.223250 26 6 0 0.192239 9.629926 2.811446 27 6 0 1.221023 9.172603 1.994432 28 6 0 1.316979 9.629086 0.693064 29 6 0 0.422672 10.534040 0.153057 30 6 0 -0.605850 11.000354 0.960016 31 6 0 -0.699047 10.542221 2.258826 32 1 0 4.029066 12.289103 4.964788 33 1 0 0.039468 12.822862 3.943768 34 1 0 0.993770 7.855466 5.327938 35 1 0 -2.085063 8.974371 4.124946 36 1 0 -2.727321 7.232087 8.981708 37 1 0 -1.126491 6.675054 10.482838 38 1 0 0.465395 5.580118 11.988534 39 1 0 3.109669 4.870370 8.684133 40 1 0 1.494075 5.954991 7.169067 41 1 0 1.937967 8.466338 2.381128 42 1 0 0.532959 10.865643 -0.868444 43 1 0 -1.330826 11.713256 0.596402 44 1 0 -0.907594 10.831378 5.208792 45 1 0 0.198774 9.920680 6.242960 46 1 0 -0.410918 6.452185 3.721433 47 1 0 -2.176941 6.517090 3.627396 48 1 0 -1.196976 7.386882 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848556 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647508 4.215518 4.784174 0.000000 5 N 5.382301 3.403396 5.619231 3.012415 0.000000 6 N 6.200847 4.667675 5.727419 3.114349 1.348655 7 N 7.487684 4.501044 5.766199 4.817855 2.185693 8 N 2.551119 5.225412 7.391481 2.794644 4.523121 9 N 9.328490 12.568872 13.216753 9.004156 10.429994 10 C 7.363549 5.129236 5.784019 4.237606 2.076915 11 C 6.297483 3.289567 5.639174 4.140366 1.342665 12 C 3.966720 2.904188 5.893054 2.414999 1.442322 13 C 3.993444 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753048 3.991196 5.464006 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956330 4.300909 17 C 1.711941 6.242774 9.474710 4.991702 5.951235 18 C 2.538429 6.274701 8.761427 4.098533 5.466550 19 C 8.171747 11.458931 12.310118 7.975750 9.425706 20 C 3.975516 7.546836 9.489562 4.772255 6.241996 21 C 4.688368 8.631364 10.858379 6.109046 7.265594 22 C 6.059778 9.846205 11.670432 6.985910 8.199889 23 C 6.749153 10.108042 11.258220 6.768436 8.245686 24 C 6.283958 9.206176 9.946384 5.593796 7.362414 25 C 4.971844 7.897069 8.990179 4.460584 6.311583 26 C 5.203822 2.363852 3.615359 2.349414 2.870367 27 C 6.352175 3.613595 2.343332 2.640059 3.661712 28 C 7.502886 4.066654 1.343935 4.021204 4.603293 29 C 7.740383 3.611749 2.347312 4.930554 4.930345 30 C 6.833074 2.344152 3.602620 4.780941 4.369539 31 C 5.530503 1.355880 4.054957 3.669173 3.336037 32 H 8.282729 6.174894 6.167477 4.913654 3.115106 33 H 6.210102 2.658158 5.889414 4.680848 2.125936 34 H 4.140277 4.753595 5.716970 0.972490 3.449376 35 H 2.844579 2.359426 6.089890 3.348575 4.011810 36 H 2.442512 7.132028 10.548229 6.048757 6.850938 37 H 4.410668 8.648160 11.383388 6.625750 7.509981 38 H 6.753320 10.704439 12.722742 8.012549 9.057660 39 H 7.106750 9.643706 9.790061 5.760531 7.680901 40 H 4.914957 7.284201 7.969034 3.583841 5.777652 41 H 6.501525 4.497581 2.583818 2.247903 3.930479 42 H 8.764329 4.498188 2.587387 5.970213 5.890150 43 H 7.268918 2.557516 4.499190 5.745016 5.021919 44 H 3.696897 2.323568 6.410420 3.345464 2.051494 45 H 3.624466 3.890425 6.706644 2.569671 2.057496 46 H 4.224052 4.805364 5.410001 2.566732 5.213232 47 H 3.538568 4.577029 6.401584 3.903018 5.931652 48 H 4.648397 3.725027 4.678877 3.271170 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849097 6.687458 0.000000 9 N 9.805663 12.011526 7.606903 0.000000 10 C 1.318912 1.355953 6.150982 10.861377 0.000000 11 C 2.201430 1.318532 5.760401 11.720724 2.082834 12 C 2.440057 3.587216 3.289153 9.910650 3.467768 13 C 3.199077 4.419373 2.954253 9.961466 4.224324 14 C 4.643878 5.818384 2.463369 10.008403 5.715314 15 C 5.691602 6.888965 3.133189 10.287407 6.727060 16 C 4.971021 6.463243 1.301480 8.865702 6.188440 17 C 6.461752 8.097027 2.300805 7.744424 7.714517 18 C 5.739163 7.616703 1.376340 6.843816 7.043563 19 C 8.880923 11.094823 6.465148 1.159381 9.991065 20 C 6.218576 8.288064 2.455724 5.377841 7.513928 21 C 7.225913 9.252755 3.729502 4.819497 8.479138 22 C 7.968882 10.078040 4.867717 3.501293 9.177928 23 C 7.829009 10.035718 5.070849 2.586439 9.009768 24 C 6.910339 9.155423 4.228682 3.501696 8.107757 25 C 6.046767 8.245219 2.849258 4.820761 7.315566 26 C 3.623591 4.165872 4.410381 11.311539 4.260273 27 C 4.003123 4.542514 5.168121 11.526010 4.471463 28 C 4.966027 4.962065 6.510772 12.850484 5.126923 29 C 5.553740 5.069195 7.179011 13.910115 5.576041 30 C 5.283307 4.724745 6.658580 13.741113 5.402113 31 C 4.369133 4.260264 5.336463 12.503955 4.764623 32 H 2.094474 2.144663 6.881645 10.889355 1.077422 33 H 3.224400 2.146904 6.089143 12.468725 3.140440 34 H 3.495042 5.414614 1.963203 8.144247 4.741846 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349177 8.954201 3.340512 7.705569 8.580404 37 H 7.620836 9.509349 4.075696 5.620147 8.854050 38 H 8.837887 10.897268 5.825663 3.482906 10.014740 39 H 7.089048 9.347699 4.861877 3.484182 8.221045 40 H 5.505715 7.691283 2.492031 5.632210 6.768740 41 H 3.955893 4.916832 4.920315 10.751155 4.542617 42 H 6.465193 5.755095 8.247497 14.918041 6.342009 43 H 6.038547 5.194181 7.413558 14.630733 6.060857 44 H 3.283483 3.900033 3.763837 10.634478 4.106971 45 H 2.617367 4.195218 2.695279 8.931423 3.813706 46 H 5.622702 7.073843 2.924815 9.531998 6.710784 47 H 6.652376 7.841615 3.442812 10.485850 7.718582 48 H 5.881066 6.795666 4.132939 11.228247 6.762006 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438660 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365809 2.892058 2.503898 1.499627 2.477758 17 C 7.054480 4.644404 4.772418 3.903910 4.683084 18 C 6.703015 4.263461 4.238714 3.656582 4.326141 19 C 10.730435 8.836422 8.881911 8.881636 9.192104 20 C 7.544258 5.242698 5.250233 4.912801 5.438267 21 C 8.530567 6.309408 6.508920 6.131033 6.725376 22 C 9.484760 7.380771 7.568027 7.321331 7.829565 23 C 9.563901 7.548910 7.585635 7.508454 7.869289 24 C 8.698735 6.687527 6.542276 6.558382 6.808789 25 C 7.652961 5.487340 5.288069 5.200208 5.508596 26 C 3.288785 2.527655 1.516856 2.516161 3.004354 27 C 4.020744 3.635617 2.525752 3.555135 3.568258 28 C 4.601420 4.770869 3.793463 4.696253 4.572381 29 C 4.613956 5.106091 4.334196 5.072474 5.081264 30 C 3.982183 4.384111 3.832061 4.406651 4.702474 31 C 3.266577 3.082081 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119497 6.636147 7.564196 33 H 1.077247 2.824507 3.701133 4.708875 5.897311 34 H 4.702451 2.635688 1.919557 2.480672 3.010677 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919299 5.584676 5.822185 4.936931 5.688745 37 H 8.706238 6.488292 6.815129 6.306690 7.009525 38 H 10.310782 8.253299 8.534856 8.253692 8.805586 39 H 9.002541 7.132197 6.871177 7.025580 7.144460 40 H 7.110920 4.981108 4.553590 4.566514 4.737002 41 H 4.528542 3.894212 2.722211 3.780572 3.654792 42 H 5.437340 6.153092 5.413544 6.115785 6.037554 43 H 4.438190 5.042315 4.676273 5.095198 5.453682 44 H 2.639862 1.086321 2.183123 2.664020 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182668 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192046 5.723101 10.259294 6.735349 27 C 4.828304 7.188269 6.530939 10.535844 7.363988 28 C 6.071712 8.467166 7.875496 11.878825 8.740174 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134682 7.910537 12.683251 9.047372 31 C 4.499867 6.781641 6.560177 11.427218 7.714893 32 H 7.058355 8.499344 7.730625 10.101951 8.036097 33 H 5.474570 7.183814 7.018303 11.441240 8.011365 34 H 2.471884 4.215839 3.205205 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718737 2.721930 4.570632 2.155747 38 H 6.851518 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848317 7.103295 6.269615 9.803102 6.921679 42 H 7.580029 9.971268 9.580132 13.922532 10.586926 43 H 6.474262 8.683998 8.601407 13.555839 9.809053 44 H 3.044831 4.662678 4.599767 9.536060 5.744252 45 H 2.631276 3.929375 3.454793 7.854759 4.314307 46 H 2.745178 4.782775 4.140799 8.473207 5.014653 47 H 2.699151 4.526652 4.395811 9.381804 5.560739 48 H 3.427843 5.713706 5.375102 10.150653 6.475178 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015672 9.054211 9.000451 7.886272 6.675573 27 C 8.707192 9.619735 9.370680 8.140697 7.048275 28 C 10.084166 11.001239 10.734292 9.485975 8.414385 29 C 10.820550 11.834396 11.695285 10.506547 9.357650 30 C 10.279454 11.387147 11.408389 10.317631 9.086628 31 C 8.923399 10.050456 10.127073 9.085932 7.826827 32 H 8.961977 9.525605 9.241083 8.344341 7.703725 33 H 8.978477 10.028893 10.215424 9.381256 8.253482 34 H 5.150186 6.028435 5.845084 4.704530 3.519379 35 H 6.802330 8.064111 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287236 9.088095 8.706867 7.420463 6.425487 42 H 11.895132 12.900324 12.735460 11.527315 10.398114 43 H 10.990083 12.147996 12.254042 11.213268 9.952425 44 H 6.707656 7.877592 8.207130 7.446385 6.198529 45 H 5.309628 6.355452 6.568335 5.797393 4.631566 46 H 6.363198 7.338806 7.212719 6.061509 4.841814 47 H 6.749458 7.894713 8.044367 7.084348 5.783800 48 H 7.780929 8.868500 8.852822 7.736639 6.467092 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140948 5.140106 5.716531 6.264111 6.259514 33 H 3.391214 4.303531 4.732791 4.444665 3.555383 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113068 37 H 8.325898 9.154323 10.513636 11.135352 10.472030 38 H 10.034665 10.647019 12.029422 12.830498 12.335101 39 H 8.102668 8.174857 9.471869 10.586613 10.537730 40 H 5.847118 6.099544 7.447748 8.446301 8.271498 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175522 5.236265 4.262827 45 H 3.443816 4.433351 5.668929 6.124807 5.451844 46 H 3.360046 3.611985 4.716921 5.485410 5.324402 47 H 3.996065 4.611343 5.522889 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215040 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720916 0.000000 33 H 2.930147 4.152623 0.000000 34 H 4.416303 5.385354 5.244201 0.000000 35 H 2.803854 7.005381 4.399698 3.489749 0.000000 36 H 7.763248 9.346540 8.018274 5.252157 5.199633 37 H 9.097915 9.409899 9.050659 5.697532 6.828507 38 H 10.983880 10.346171 10.833144 7.058323 8.936543 39 H 9.378741 8.349635 9.753938 4.965064 8.038299 40 H 7.068446 7.169798 7.725677 2.692929 5.585119 41 H 3.358287 5.065720 5.002543 3.154103 4.414042 42 H 3.376724 6.948065 5.218394 6.904250 5.946839 43 H 2.129348 6.938504 3.783357 6.532513 4.530010 44 H 2.971431 5.153166 2.542286 3.533473 2.451455 45 H 4.131067 4.681270 3.705984 2.394659 3.255364 46 H 4.353232 7.438346 6.390446 2.554056 3.054014 47 H 4.500981 8.580168 6.691436 3.838816 2.508829 48 H 3.199626 7.596602 5.773591 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176548 8.845186 10.139082 7.350629 5.424783 42 H 10.993527 12.213371 13.901195 11.568684 9.467832 43 H 9.609600 11.098056 13.062253 11.487144 9.183551 44 H 5.522788 6.718520 8.684799 7.984360 5.778395 45 H 4.826106 5.501544 7.205775 6.319673 4.273426 46 H 5.800384 6.802817 8.359030 6.286896 3.970187 47 H 5.429806 6.937254 8.818645 7.498702 5.131837 48 H 6.718281 8.072715 9.857308 7.990355 5.624802 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372016 6.437118 6.187965 4.651478 4.331313 47 H 4.720723 6.816601 6.074781 4.767089 4.906080 48 H 3.316140 5.104183 4.705444 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973791615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575285460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000012 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3327 2860. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1363 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000108 0.000005417 0.000002040 2 9 0.000002823 0.000004127 0.000001917 3 9 -0.000002512 -0.000002223 -0.000001203 4 8 -0.000001032 -0.000001257 -0.000000607 5 7 0.000004372 -0.000001256 0.000000178 6 7 0.000004405 -0.000003551 -0.000000860 7 7 0.000007164 -0.000003023 -0.000000352 8 7 -0.000001424 0.000001178 0.000000287 9 7 -0.000003547 -0.000007249 -0.000003194 10 6 0.000005963 -0.000004338 -0.000000742 11 6 0.000006217 -0.000000861 0.000000578 12 6 0.000003000 0.000000549 0.000000597 13 6 0.000000287 0.000000818 0.000000275 14 6 -0.000001070 0.000003054 0.000001014 15 6 -0.000003842 0.000003265 0.000000726 16 6 -0.000000916 0.000003048 0.000000955 17 6 -0.000000232 0.000003784 0.000001406 18 6 -0.000001050 0.000001555 0.000000550 19 6 -0.000003092 -0.000005763 -0.000002533 20 6 -0.000001592 -0.000000282 -0.000000300 21 6 -0.000000862 -0.000000108 -0.000000282 22 6 -0.000001504 -0.000001836 -0.000000863 23 6 -0.000002650 -0.000003882 -0.000001807 24 6 -0.000003316 -0.000004077 -0.000002122 25 6 -0.000002926 -0.000002251 -0.000001208 26 6 0.000000139 0.000000912 0.000000305 27 6 -0.000001244 -0.000000721 -0.000000359 28 6 -0.000001226 -0.000000628 -0.000000383 29 6 0.000000004 0.000001086 0.000000380 30 6 0.000001326 0.000002692 0.000001279 31 6 0.000001512 0.000002464 0.000001194 32 1 0.000006286 -0.000006387 -0.000001586 33 1 0.000006555 0.000000862 0.000001191 34 1 -0.000001241 -0.000001134 -0.000000598 35 1 -0.000000084 0.000004556 0.000001728 36 1 0.000000073 0.000004571 0.000001732 37 1 0.000000109 0.000001400 0.000000553 38 1 -0.000000818 -0.000001757 -0.000000758 39 1 -0.000004260 -0.000005651 -0.000002685 40 1 -0.000003371 -0.000002451 -0.000001350 41 1 -0.000002143 -0.000002107 -0.000001081 42 1 -0.000000089 0.000001122 0.000000396 43 1 0.000002367 0.000004069 0.000001836 44 1 0.000003924 0.000002243 0.000001368 45 1 0.000002984 0.000000073 0.000000396 46 1 -0.000004810 0.000001717 0.000000011 47 1 -0.000004751 0.000004843 0.000001205 48 1 -0.000004011 0.000003391 0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007249 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000030 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 32 DE= 5.91D-12 DEPred=-2.38D-11 R=-2.48D-01 Trust test=-2.48D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00237 0.00300 0.00346 0.00682 Eigenvalues --- 0.00850 0.01119 0.01331 0.01683 0.01768 Eigenvalues --- 0.01831 0.01882 0.01941 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02237 0.02243 Eigenvalues --- 0.02247 0.02256 0.02264 0.02275 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02324 0.02564 Eigenvalues --- 0.02629 0.02659 0.03484 0.03808 0.04695 Eigenvalues --- 0.04828 0.04966 0.05382 0.05457 0.05617 Eigenvalues --- 0.05697 0.05946 0.06008 0.06558 0.06827 Eigenvalues --- 0.07502 0.08245 0.08535 0.09626 0.12750 Eigenvalues --- 0.15486 0.15707 0.15794 0.15898 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16069 0.16107 0.16128 0.16492 0.17046 Eigenvalues --- 0.19093 0.19391 0.20673 0.22049 0.22231 Eigenvalues --- 0.22775 0.22973 0.23073 0.23620 0.23987 Eigenvalues --- 0.24190 0.24576 0.24875 0.24988 0.25074 Eigenvalues --- 0.25122 0.25613 0.25798 0.26133 0.26388 Eigenvalues --- 0.29412 0.29984 0.30484 0.31162 0.32787 Eigenvalues --- 0.33647 0.34335 0.34732 0.34952 0.35023 Eigenvalues --- 0.35092 0.35211 0.35336 0.35839 0.35949 Eigenvalues --- 0.35969 0.35993 0.36027 0.36065 0.36198 Eigenvalues --- 0.36392 0.36481 0.36589 0.36940 0.38440 Eigenvalues --- 0.39144 0.40212 0.41377 0.42289 0.42919 Eigenvalues --- 0.43291 0.44026 0.46112 0.46328 0.46794 Eigenvalues --- 0.47242 0.47581 0.47724 0.47985 0.48438 Eigenvalues --- 0.48865 0.49354 0.50168 0.52582 0.52797 Eigenvalues --- 0.53443 0.53988 0.54532 0.55904 0.60167 Eigenvalues --- 0.63861 0.67343 1.28630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.41115352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07830988D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.953399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902436 8.102887 6.706427 2 9 0 -1.699285 11.030186 3.033307 3 9 0 2.320445 9.171562 -0.074980 4 8 0 1.177587 8.315615 4.491150 5 7 0 1.079826 11.286295 4.981162 6 7 0 2.364988 11.070297 5.328400 7 7 0 2.159983 13.023990 4.212444 8 7 0 -0.480228 7.326218 6.511740 9 7 0 3.576362 4.014576 12.029172 10 6 0 2.968587 12.139613 4.846986 11 6 0 0.978608 12.447410 4.314594 12 6 0 0.046876 10.313650 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261710 7.089064 3.486862 16 6 0 -1.427502 7.895022 5.824002 17 6 0 -2.170438 7.374856 8.072038 18 6 0 -0.877056 7.027933 7.795432 19 6 0 2.820368 4.524934 11.313511 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208772 6.272153 10.078873 22 6 0 0.686828 5.661143 10.934427 23 6 0 1.889664 5.153219 10.432860 24 6 0 2.180745 5.263802 9.070529 25 6 0 1.275244 5.874550 8.223244 26 6 0 0.192237 9.629928 2.811445 27 6 0 1.221025 9.172607 1.994435 28 6 0 1.316981 9.629085 0.693066 29 6 0 0.422669 10.534031 0.153052 30 6 0 -0.605856 11.000342 0.960008 31 6 0 -0.699053 10.542215 2.258819 32 1 0 4.029058 12.289115 4.964839 33 1 0 0.039480 12.822852 3.943726 34 1 0 0.993771 7.855478 5.327944 35 1 0 -2.085065 8.974367 4.124944 36 1 0 -2.727312 7.232103 8.981715 37 1 0 -1.126473 6.675078 10.482844 38 1 0 0.465410 5.580131 11.988535 39 1 0 3.109655 4.870338 8.684120 40 1 0 1.494063 5.954969 7.169059 41 1 0 1.937973 8.466348 2.381136 42 1 0 0.532957 10.865629 -0.868451 43 1 0 -1.330836 11.713238 0.596388 44 1 0 -0.907605 10.831388 5.208779 45 1 0 0.198755 9.920693 6.242959 46 1 0 -0.410907 6.452188 3.721440 47 1 0 -2.176931 6.517085 3.627400 48 1 0 -1.196967 7.386878 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848553 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647504 4.215518 4.784173 0.000000 5 N 5.382289 3.403408 5.619235 3.012409 0.000000 6 N 6.200825 4.667694 5.727450 3.114351 1.348655 7 N 7.487677 4.501063 5.766190 4.817840 2.185693 8 N 2.551119 5.225416 7.391478 2.794645 4.523123 9 N 9.328490 12.568883 13.216745 9.004156 10.430006 10 C 7.363531 5.129258 5.784044 4.237601 2.076915 11 C 6.297480 3.289579 5.639155 4.140350 1.342665 12 C 3.966709 2.904189 5.893054 2.414999 1.442322 13 C 3.993439 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753055 3.991194 5.464005 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300907 17 C 1.711941 6.242774 9.474707 4.991698 5.951225 18 C 2.538429 6.274705 8.761423 4.098531 5.466547 19 C 8.171747 11.458941 12.310110 7.975751 9.425716 20 C 3.975516 7.546842 9.489556 4.772254 6.241997 21 C 4.688369 8.631367 10.858372 6.109040 7.265587 22 C 6.059778 9.846210 11.670424 6.985906 8.199887 23 C 6.749153 10.108050 11.258213 6.768436 8.245694 24 C 6.283957 9.206187 9.946379 5.593800 7.362430 25 C 4.971843 7.897078 8.990175 4.460589 6.311597 26 C 5.203820 2.363852 3.615359 2.349413 2.870372 27 C 6.352173 3.613594 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603299 29 C 7.740382 3.611749 2.347312 4.930554 4.930355 30 C 6.833072 2.344152 3.602620 4.780941 4.369551 31 C 5.530501 1.355880 4.054957 3.669173 3.336048 32 H 8.282707 6.174919 6.167517 4.913652 3.115106 33 H 6.210109 2.658160 5.889373 4.680827 2.125935 34 H 4.140273 4.753596 5.716968 0.972490 3.449371 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132028 10.548226 6.048752 6.850926 37 H 4.410669 8.648160 11.383379 6.625741 7.509965 38 H 6.753321 10.704443 12.722732 8.012543 9.057653 39 H 7.106749 9.643719 9.790057 5.760540 7.680925 40 H 4.914955 7.284212 7.969033 3.583853 5.777674 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890161 43 H 7.268916 2.557516 4.499190 5.745015 5.021933 44 H 3.696894 2.323565 6.410416 3.345464 2.051494 45 H 3.624446 3.890423 6.706648 2.569674 2.057495 46 H 4.224058 4.805362 5.409999 2.566734 5.213230 47 H 3.538578 4.577027 6.401582 3.903020 5.931652 48 H 4.648403 3.725024 4.678876 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687458 0.000000 9 N 9.805661 12.011533 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861373 0.000000 11 C 2.201429 1.318532 5.760405 11.720740 2.082834 12 C 2.440057 3.587216 3.289160 9.910667 3.467768 13 C 3.199085 4.419368 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008401 5.715316 15 C 5.691609 6.888962 3.133184 10.287395 6.727064 16 C 4.971013 6.463241 1.301480 8.865701 6.188434 17 C 6.461727 8.097020 2.300805 7.744424 7.714496 18 C 5.739146 7.616699 1.376340 6.843815 7.043548 19 C 8.880918 11.094829 6.465148 1.159381 9.991058 20 C 6.218562 8.288062 2.455724 5.377841 7.513914 21 C 7.225885 9.252746 3.729502 4.819498 8.479112 22 C 7.968859 10.078034 4.867716 3.501293 9.177905 23 C 7.829001 10.035721 5.070848 2.586439 9.009760 24 C 6.910345 9.155433 4.228681 3.501697 8.107761 25 C 6.046772 8.245228 2.849258 4.820761 7.315569 26 C 3.623613 4.165871 4.410382 11.311542 4.260290 27 C 4.003149 4.542506 5.168119 11.526007 4.471481 28 C 4.966058 4.962062 6.510770 12.850480 5.126950 29 C 5.553774 5.069203 7.179010 13.910115 5.576075 30 C 5.283338 4.724760 6.658581 13.741117 5.402147 31 C 4.369158 4.260276 5.336464 12.503961 4.764649 32 H 2.094474 2.144663 6.881636 10.889341 1.077422 33 H 3.224400 2.146904 6.089152 12.468749 3.140440 34 H 3.495038 5.414601 1.963202 8.144248 4.741838 35 H 5.064010 5.867498 3.314919 10.914582 6.006623 36 H 7.349147 8.954193 3.340512 7.705569 8.580379 37 H 7.620797 9.509332 4.075695 5.620148 8.854013 38 H 8.837857 10.897257 5.825662 3.482906 10.014710 39 H 7.089068 9.347717 4.861877 3.484181 8.221062 40 H 5.505735 7.691300 2.492031 5.632210 6.768757 41 H 3.955914 4.916816 4.920313 10.751149 4.542626 42 H 6.465229 5.755104 8.247495 14.918040 6.342046 43 H 6.038578 5.194203 7.413559 14.630740 6.060893 44 H 3.283481 3.900036 3.763851 10.634503 4.106971 45 H 2.617360 4.195219 2.695285 8.931445 3.813701 46 H 5.622707 7.073835 2.924808 9.531982 6.710785 47 H 6.652380 7.841615 3.442806 10.485834 7.718586 48 H 5.881079 6.795664 4.132934 11.228235 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054480 4.644400 4.772416 3.903910 4.683087 18 C 6.703018 4.263464 4.238714 3.656582 4.326138 19 C 10.730450 8.836438 8.881916 8.881635 9.192092 20 C 7.544264 5.242706 5.250235 4.912800 5.438260 21 C 8.530568 6.309410 6.508918 6.131032 6.725372 22 C 9.484764 7.380777 7.568027 7.321330 7.829559 23 C 9.563913 7.548924 7.585639 7.508453 7.869279 24 C 8.698752 6.687548 6.542283 6.558380 6.808776 25 C 7.652975 5.487359 5.288076 5.200206 5.508584 26 C 3.288775 2.527655 1.516856 2.516161 3.004353 27 C 4.020727 3.635618 2.525752 3.555135 3.568257 28 C 4.601405 4.770870 3.793463 4.696252 4.572379 29 C 4.613949 5.106093 4.334196 5.072473 5.081261 30 C 3.982184 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119503 6.636150 7.564203 33 H 1.077247 2.824506 3.701119 4.708872 5.897299 34 H 4.702441 2.635690 1.919558 2.480672 3.010676 35 H 4.635093 2.753792 2.157521 1.089632 2.153933 36 H 7.919299 5.584670 5.822182 4.936931 5.688749 37 H 8.706233 6.488285 6.815123 6.306689 7.009525 38 H 10.310784 8.253302 8.534854 8.253691 8.805582 39 H 9.002563 7.132223 6.871187 7.025578 7.144443 40 H 7.110940 4.981134 4.553602 4.566513 4.736986 41 H 4.528520 3.894212 2.722211 3.780573 3.654793 42 H 5.437333 6.153093 5.413544 6.115784 6.037550 43 H 4.438197 5.042316 4.676273 5.095197 5.453678 44 H 2.639866 1.086321 2.183123 2.664023 4.134656 45 H 3.272776 1.087361 2.157213 2.846150 4.212737 46 H 6.182659 4.174695 2.771825 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818005 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496379 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192044 5.723101 10.259296 6.735350 27 C 4.828303 7.188267 6.530937 10.535841 7.363985 28 C 6.071711 8.467164 7.875493 11.878821 8.740171 29 C 6.522820 8.911505 8.508112 12.900157 9.518452 30 C 5.828941 8.134681 7.910538 12.683255 9.047373 31 C 4.499866 6.781640 6.560178 11.427224 7.714895 32 H 7.058347 8.499316 7.730604 10.101934 8.036075 33 H 5.474576 7.183826 7.018316 11.441263 8.011381 34 H 2.471883 4.215835 3.205202 7.089146 3.804142 35 H 2.117586 4.259727 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103292 6.269611 9.803096 6.921674 42 H 7.580028 9.971267 9.580131 13.922530 10.586924 43 H 6.474262 8.683998 8.601408 13.555845 9.809055 44 H 3.044838 4.662683 4.599780 9.536084 5.744269 45 H 2.631270 3.929363 3.454794 7.854780 4.314316 46 H 2.745178 4.782777 4.140795 8.473192 5.014645 47 H 2.699151 4.526656 4.395808 9.381789 5.560731 48 H 3.427843 5.713708 5.375100 10.150642 6.475173 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000453 7.886277 6.675577 27 C 8.707186 9.619730 9.370677 8.140696 7.048275 28 C 10.084160 11.001234 10.734288 9.485973 8.414384 29 C 10.820547 11.834393 11.695284 10.506548 9.357651 30 C 10.279453 11.387147 11.408392 10.317636 9.086632 31 C 8.923399 10.050458 10.127077 9.085939 7.826833 32 H 8.961940 9.525571 9.241065 8.344338 7.703723 33 H 8.978492 10.028910 10.215445 9.381277 8.253501 34 H 5.150180 6.028431 5.845084 4.704534 3.519384 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287229 9.088087 8.706861 7.420460 6.425485 42 H 11.895128 12.900321 12.735459 11.527315 10.398114 43 H 10.990084 12.147999 12.254047 11.213274 9.952430 44 H 6.707668 7.877607 8.207152 7.446411 6.198554 45 H 5.309629 6.355459 6.568353 5.797420 4.631591 46 H 6.363193 7.338798 7.212705 6.061492 4.841798 47 H 6.749455 7.894707 8.044353 7.084329 5.783783 48 H 7.780925 8.868494 8.852812 7.736626 6.467080 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140970 5.140133 5.716570 6.264156 6.259556 33 H 3.391188 4.303495 4.732753 4.444631 3.555359 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235023 8.256937 9.529089 9.938329 9.113067 37 H 8.325893 9.154315 10.513629 11.135347 10.472028 38 H 10.034662 10.647012 12.029415 12.830495 12.335101 39 H 8.102675 8.174859 9.471869 10.586615 10.537736 40 H 5.847126 6.099548 7.447750 8.446304 8.271504 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236261 4.262823 45 H 3.443817 4.433354 5.668931 6.124809 5.451845 46 H 3.360045 3.611984 4.716919 5.485406 5.324398 47 H 3.996064 4.611342 5.522887 5.913110 5.448197 48 H 2.664159 3.039033 3.795495 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720948 0.000000 33 H 2.930128 4.152623 0.000000 34 H 4.416303 5.385345 5.244190 0.000000 35 H 2.803854 7.005389 4.399701 3.489749 0.000000 36 H 7.763247 9.346507 8.018288 5.252152 5.199633 37 H 9.097913 9.409850 9.050670 5.697524 6.828508 38 H 10.983880 10.346127 10.833160 7.058317 8.936544 39 H 9.378749 8.349647 9.753963 4.965073 8.038299 40 H 7.068454 7.169811 7.725698 2.692942 5.585119 41 H 3.358287 5.065738 5.002507 3.154101 4.414043 42 H 3.376724 6.948115 5.218360 6.904249 5.946840 43 H 2.129348 6.938549 3.783342 6.532513 4.530009 44 H 2.971427 5.153165 2.542294 3.533478 2.451456 45 H 4.131068 4.681264 3.705990 2.394664 3.255357 46 H 4.353229 7.438350 6.390431 2.554056 3.054014 47 H 4.500978 8.580173 6.691430 3.838815 2.508829 48 H 3.199622 7.596617 5.773574 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845177 10.139073 7.350628 5.424785 42 H 10.993526 12.213366 13.901191 11.568686 9.467833 43 H 9.609600 11.098055 13.062255 11.487152 9.183557 44 H 5.522792 6.718525 8.684812 7.984390 5.778423 45 H 4.826092 5.501533 7.205777 6.319707 4.273460 46 H 5.800387 6.802815 8.359023 6.286875 3.970166 47 H 5.429812 6.937257 8.818641 7.498679 5.131814 48 H 6.718284 8.072715 9.857304 7.990339 5.624787 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714969 0.000000 45 H 4.478133 7.181695 6.118548 1.767180 0.000000 46 H 3.372016 6.437114 6.187961 4.651481 4.331313 47 H 4.720724 6.816597 6.074777 4.767091 4.906076 48 H 3.316142 5.104179 4.705439 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971545963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573039863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1363 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 0.000005376 0.000002043 2 9 0.000002796 0.000004164 0.000001925 3 9 -0.000002552 -0.000002210 -0.000001166 4 8 -0.000001044 -0.000001203 -0.000000635 5 7 0.000004747 -0.000001190 0.000000114 6 7 0.000004316 -0.000003480 -0.000000679 7 7 0.000007042 -0.000002704 0.000000073 8 7 -0.000001394 0.000001225 0.000000210 9 7 -0.000003549 -0.000007232 -0.000003183 10 6 0.000005996 -0.000004754 -0.000001155 11 6 0.000006044 -0.000000952 0.000000441 12 6 0.000002991 0.000000582 0.000000599 13 6 0.000000315 0.000000703 0.000000347 14 6 -0.000001075 0.000003048 0.000001059 15 6 -0.000003825 0.000003269 0.000000733 16 6 -0.000000877 0.000003012 0.000001060 17 6 -0.000000361 0.000003802 0.000001406 18 6 -0.000001100 0.000001625 0.000000392 19 6 -0.000003346 -0.000005594 -0.000002783 20 6 -0.000001583 -0.000000306 -0.000000330 21 6 -0.000000884 -0.000000151 -0.000000034 22 6 -0.000001193 -0.000001998 -0.000000951 23 6 -0.000002581 -0.000003914 -0.000001788 24 6 -0.000003346 -0.000004109 -0.000001755 25 6 -0.000002716 -0.000002342 -0.000001245 26 6 0.000000193 0.000000864 0.000000368 27 6 -0.000001143 -0.000000764 -0.000000476 28 6 -0.000001229 -0.000000629 -0.000000380 29 6 0.000000016 0.000001073 0.000000403 30 6 0.000001385 0.000002709 0.000001162 31 6 0.000001386 0.000002592 0.000001182 32 1 0.000006314 -0.000006381 -0.000001596 33 1 0.000006539 0.000000876 0.000001196 34 1 -0.000001279 -0.000001146 -0.000000574 35 1 -0.000000097 0.000004572 0.000001703 36 1 0.000000056 0.000004582 0.000001753 37 1 0.000000055 0.000001407 0.000000539 38 1 -0.000000853 -0.000001741 -0.000000810 39 1 -0.000004321 -0.000005593 -0.000002696 40 1 -0.000003386 -0.000002414 -0.000001394 41 1 -0.000002160 -0.000002113 -0.000001091 42 1 -0.000000094 0.000001123 0.000000418 43 1 0.000002384 0.000004062 0.000001853 44 1 0.000003894 0.000002224 0.000001351 45 1 0.000002974 0.000000070 0.000000418 46 1 -0.000004806 0.000001720 0.000000017 47 1 -0.000004753 0.000004839 0.000001205 48 1 -0.000004018 0.000003403 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007232 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000051 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 33 DE= -1.73D-11 DEPred=-4.95D-12 R= 3.49D+00 Trust test= 3.49D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00146 0.00241 0.00323 0.00357 0.00689 Eigenvalues --- 0.00852 0.01130 0.01341 0.01685 0.01778 Eigenvalues --- 0.01836 0.01895 0.01942 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02236 0.02245 Eigenvalues --- 0.02246 0.02256 0.02265 0.02275 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02323 0.02565 Eigenvalues --- 0.02646 0.02664 0.03464 0.03841 0.04698 Eigenvalues --- 0.04832 0.04975 0.05394 0.05459 0.05616 Eigenvalues --- 0.05698 0.05959 0.06044 0.06572 0.06944 Eigenvalues --- 0.07516 0.08281 0.08555 0.09624 0.12761 Eigenvalues --- 0.15553 0.15705 0.15754 0.15900 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16070 0.16102 0.16128 0.16495 0.17045 Eigenvalues --- 0.19119 0.19392 0.20701 0.22050 0.22253 Eigenvalues --- 0.22799 0.22999 0.23069 0.23620 0.23998 Eigenvalues --- 0.24190 0.24594 0.24888 0.24990 0.25078 Eigenvalues --- 0.25126 0.25620 0.25803 0.26223 0.26407 Eigenvalues --- 0.29471 0.29978 0.30511 0.31202 0.32765 Eigenvalues --- 0.33674 0.34324 0.34753 0.34956 0.35021 Eigenvalues --- 0.35092 0.35223 0.35343 0.35841 0.35949 Eigenvalues --- 0.35967 0.35993 0.36029 0.36072 0.36204 Eigenvalues --- 0.36392 0.36480 0.36586 0.36965 0.38473 Eigenvalues --- 0.39155 0.40153 0.41416 0.42301 0.42921 Eigenvalues --- 0.43304 0.44081 0.46116 0.46331 0.46804 Eigenvalues --- 0.47234 0.47583 0.47664 0.47995 0.48459 Eigenvalues --- 0.48864 0.49338 0.50194 0.52594 0.52763 Eigenvalues --- 0.53516 0.53989 0.54545 0.55907 0.60180 Eigenvalues --- 0.63917 0.67342 1.28702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.64557284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27861 0.72139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 -0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 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0.00000 0.00094 D98 -3.13371 -0.00000 -0.00000 0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 -0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 -0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 -0.00000 0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 -0.00000 0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 -0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.525116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102875 6.706423 2 9 0 -1.699277 11.030193 3.033316 3 9 0 2.320438 9.171560 -0.074985 4 8 0 1.177586 8.315605 4.491145 5 7 0 1.079833 11.286289 4.981160 6 7 0 2.364999 11.070285 5.328378 7 7 0 2.159983 13.023990 4.212444 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576364 4.014594 12.029182 10 6 0 2.968595 12.139604 4.846966 11 6 0 0.978609 12.447411 4.314604 12 6 0 0.046884 10.313644 5.240528 13 6 0 0.063548 9.133606 4.239016 14 6 0 -1.257825 8.318817 4.395546 15 6 0 -1.261717 7.089067 3.486859 16 6 0 -1.427504 7.895020 5.824002 17 6 0 -2.170443 7.374844 8.072033 18 6 0 -0.877059 7.027929 7.795431 19 6 0 2.820369 4.524948 11.313519 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208782 6.272139 10.078871 22 6 0 0.686819 5.661133 10.934427 23 6 0 1.889664 5.153227 10.432866 24 6 0 2.180754 5.263823 9.070538 25 6 0 1.275251 5.874566 8.223250 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172604 1.994432 28 6 0 1.316977 9.629085 0.693064 29 6 0 0.422669 10.534036 0.153055 30 6 0 -0.605853 11.000350 0.960014 31 6 0 -0.699050 10.542219 2.258824 32 1 0 4.029067 12.289103 4.964806 33 1 0 0.039477 12.822858 3.943752 34 1 0 0.993771 7.855471 5.327940 35 1 0 -2.085064 8.974371 4.124947 36 1 0 -2.727320 7.232087 8.981708 37 1 0 -1.126491 6.675051 10.482838 38 1 0 0.465394 5.580112 11.988533 39 1 0 3.109671 4.870373 8.684132 40 1 0 1.494077 5.954995 7.169067 41 1 0 1.937967 8.466341 2.381130 42 1 0 0.532956 10.865637 -0.868447 43 1 0 -1.330831 11.713250 0.596398 44 1 0 -0.907596 10.831383 5.208787 45 1 0 0.198768 9.920685 6.242959 46 1 0 -0.410916 6.452188 3.721435 47 1 0 -2.176939 6.517090 3.627398 48 1 0 -1.196976 7.386882 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382301 3.403401 5.619233 3.012413 0.000000 6 N 6.200843 4.667683 5.727432 3.114349 1.348655 7 N 7.487686 4.501052 5.766195 4.817849 2.185693 8 N 2.551119 5.225413 7.391480 2.794644 4.523121 9 N 9.328490 12.568875 13.216751 9.004157 10.429997 10 C 7.363547 5.129245 5.784029 4.237604 2.076915 11 C 6.297487 3.289572 5.639167 4.140360 1.342665 12 C 3.966720 2.904188 5.893054 2.414999 1.442322 13 C 3.993444 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753048 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104552 2.956330 4.300909 17 C 1.711941 6.242775 9.474709 4.991702 5.951235 18 C 2.538429 6.274703 8.761426 4.098533 5.466550 19 C 8.171747 11.458934 12.310116 7.975751 9.425708 20 C 3.975516 7.546838 9.489560 4.772256 6.241996 21 C 4.688368 8.631367 10.858379 6.109046 7.265596 22 C 6.059778 9.846208 11.670431 6.985911 8.199892 23 C 6.749153 10.108044 11.258219 6.768436 8.245688 24 C 6.283958 9.206178 9.946382 5.593796 7.362413 25 C 4.971844 7.897070 8.990177 4.460584 6.311583 26 C 5.203822 2.363852 3.615359 2.349414 2.870369 27 C 6.352175 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930349 30 C 6.833074 2.344152 3.602621 4.780941 4.369544 31 C 5.530503 1.355880 4.054957 3.669173 3.336042 32 H 8.282725 6.174904 6.167493 4.913653 3.115106 33 H 6.210110 2.658159 5.889398 4.680840 2.125935 34 H 4.140276 4.753595 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132030 10.548228 6.048757 6.850938 37 H 4.410668 8.648164 11.383388 6.625751 7.509983 38 H 6.753320 10.704443 12.722741 8.012550 9.057663 39 H 7.106750 9.643707 9.790058 5.760531 7.680900 40 H 4.914957 7.284201 7.969031 3.583841 5.777649 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268918 2.557516 4.499190 5.745015 5.021925 44 H 3.696900 2.323567 6.410419 3.345464 2.051494 45 H 3.624463 3.890424 6.706646 2.569673 2.057495 46 H 4.224052 4.805363 5.409999 2.566733 5.213231 47 H 3.538567 4.577028 6.401583 3.903019 5.931652 48 H 4.648397 3.725026 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687457 0.000000 9 N 9.805659 12.011526 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861372 0.000000 11 C 2.201429 1.318532 5.760402 11.720727 2.082834 12 C 2.440057 3.587216 3.289155 9.910655 3.467768 13 C 3.199080 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818384 2.463369 10.008403 5.715315 15 C 5.691604 6.888964 3.133189 10.287404 6.727061 16 C 4.971019 6.463243 1.301480 8.865702 6.188438 17 C 6.461746 8.097029 2.300805 7.744424 7.714513 18 C 5.739158 7.616703 1.376340 6.843816 7.043558 19 C 8.880918 11.094823 6.465148 1.159381 9.991059 20 C 6.218571 8.288063 2.455724 5.377841 7.513922 21 C 7.225907 9.252757 3.729502 4.819497 8.479133 22 C 7.968877 10.078042 4.867717 3.501293 9.177923 23 C 7.829004 10.035717 5.070849 2.586439 9.009763 24 C 6.910333 9.155419 4.228682 3.501696 8.107751 25 C 6.046762 8.245215 2.849258 4.820761 7.315559 26 C 3.623599 4.165871 4.410381 11.311540 4.260279 27 C 4.003133 4.542511 5.168120 11.526010 4.471471 28 C 4.966039 4.962064 6.510771 12.850483 5.126934 29 C 5.553754 5.069198 7.179011 13.910116 5.576055 30 C 5.283319 4.724751 6.658580 13.741114 5.402127 31 C 4.369143 4.260269 5.336463 12.503957 4.764634 32 H 2.094474 2.144663 6.881640 10.889346 1.077422 33 H 3.224400 2.146904 6.089146 12.468731 3.140440 34 H 3.495039 5.414608 1.963203 8.144247 4.741842 35 H 5.064006 5.867495 3.314918 10.914581 6.006619 36 H 7.349170 8.954203 3.340512 7.705569 8.580400 37 H 7.620830 9.509353 4.075696 5.620147 8.854046 38 H 8.837882 10.897271 5.825663 3.482906 10.014735 39 H 7.089043 9.347694 4.861877 3.484181 8.221038 40 H 5.505709 7.691277 2.492031 5.632210 6.768733 41 H 3.955901 4.916825 4.920314 10.751154 4.542621 42 H 6.465207 5.755099 8.247496 14.918042 6.342025 43 H 6.038559 5.194190 7.413558 14.630736 6.060871 44 H 3.283482 3.900034 3.763842 10.634486 4.106971 45 H 2.617364 4.195219 2.695280 8.931430 3.813704 46 H 5.622704 7.073839 2.924815 9.531995 6.710784 47 H 6.652377 7.841615 3.442811 10.485846 7.718583 48 H 5.881071 6.795665 4.132938 11.228245 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560259 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054484 4.644406 4.772419 3.903910 4.683084 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730439 8.836427 8.881913 8.881636 9.192102 20 C 7.544260 5.242701 5.250234 4.912801 5.438265 21 C 8.530572 6.309413 6.508922 6.131033 6.725374 22 C 9.484765 7.380776 7.568029 7.321331 7.829563 23 C 9.563904 7.548914 7.585637 7.508454 7.869287 24 C 8.698735 6.687531 6.542276 6.558381 6.808787 25 C 7.652960 5.487342 5.288070 5.200207 5.508595 26 C 3.288781 2.527655 1.516856 2.516161 3.004353 27 C 4.020737 3.635618 2.525752 3.555135 3.568257 28 C 4.601414 4.770869 3.793463 4.696252 4.572379 29 C 4.613953 5.106092 4.334196 5.072473 5.081262 30 C 3.982183 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564198 33 H 1.077247 2.824507 3.701127 4.708874 5.897306 34 H 4.702446 2.635688 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919304 5.584678 5.822186 4.936931 5.688745 37 H 8.706245 6.488296 6.815131 6.306691 7.009524 38 H 10.310789 8.253305 8.534858 8.253693 8.805584 39 H 9.002539 7.132200 6.871177 7.025579 7.144458 40 H 7.110917 4.981110 4.553590 4.566513 4.737001 41 H 4.528533 3.894212 2.722211 3.780572 3.654792 42 H 5.437337 6.153092 5.413544 6.115784 6.037551 43 H 4.438193 5.042315 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398863 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192046 5.723102 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363988 28 C 6.071711 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900158 9.518453 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499866 6.781642 6.560178 11.427220 7.714894 32 H 7.058352 8.499337 7.730618 10.101941 8.036088 33 H 5.474573 7.183823 7.018309 11.441247 8.011371 34 H 2.471884 4.215839 3.205205 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718737 2.721929 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667712 3.397195 40 H 3.756133 4.032373 2.676902 4.580454 2.144324 41 H 4.848316 7.103294 6.269614 9.803101 6.921678 42 H 7.580029 9.971268 9.580132 13.922532 10.586926 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044834 4.662684 4.599773 9.536068 5.744259 45 H 2.631274 3.929374 3.454795 7.854766 4.314311 46 H 2.745178 4.782775 4.140798 8.473205 5.014652 47 H 2.699151 4.526651 4.395810 9.381800 5.560736 48 H 3.427843 5.713705 5.375101 10.150652 6.475177 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015674 9.054212 9.000452 7.886273 6.675573 27 C 8.707192 9.619735 9.370679 8.140695 7.048274 28 C 10.084166 11.001239 10.734291 9.485973 8.414384 29 C 10.820551 11.834397 11.695285 10.506546 9.357649 30 C 10.279455 11.387149 11.408391 10.317632 9.086628 31 C 8.923401 10.050459 10.127074 9.085933 7.826827 32 H 8.961969 9.525596 9.241074 8.344331 7.703716 33 H 8.978487 10.028903 10.215431 9.381258 8.253484 34 H 5.150186 6.028435 5.845084 4.704530 3.519379 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287236 9.088094 8.706866 7.420461 6.425485 42 H 11.895132 12.900324 12.735461 11.527314 10.398112 43 H 10.990085 12.147999 12.254044 11.213268 9.952425 44 H 6.707664 7.877600 8.207138 7.446391 6.198535 45 H 5.309633 6.355458 6.568341 5.797399 4.631570 46 H 6.363197 7.338804 7.212716 6.061507 4.841812 47 H 6.749455 7.894710 8.044363 7.084344 5.783797 48 H 7.780927 8.868499 8.852821 7.736637 6.467090 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140957 5.140117 5.716547 6.264129 6.259531 33 H 3.391204 4.303517 4.732776 4.444652 3.555374 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113068 37 H 8.325900 9.154323 10.513636 11.135353 10.472033 38 H 10.034667 10.647019 12.029422 12.830500 12.335104 39 H 8.102667 8.174856 9.471867 10.586611 10.537730 40 H 5.847117 6.099542 7.447746 8.446299 8.271497 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451845 46 H 3.360045 3.611983 4.716919 5.485407 5.324399 47 H 3.996064 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720929 0.000000 33 H 2.930140 4.152623 0.000000 34 H 4.416303 5.385349 5.244196 0.000000 35 H 2.803854 7.005384 4.399700 3.489750 0.000000 36 H 7.763249 9.346533 8.018284 5.252156 5.199633 37 H 9.097918 9.409891 9.050672 5.697533 6.828508 38 H 10.983882 10.346162 10.833156 7.058324 8.936544 39 H 9.378741 8.349625 9.753939 4.965065 8.038298 40 H 7.068446 7.169788 7.725676 2.692929 5.585119 41 H 3.358287 5.065727 5.002529 3.154102 4.414042 42 H 3.376724 6.948085 5.218381 6.904250 5.946839 43 H 2.129348 6.938523 3.783352 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353230 7.438347 6.390440 2.554057 3.054014 47 H 4.500980 8.580169 6.691434 3.838816 2.508830 48 H 3.199624 7.596608 5.773584 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845186 10.139082 7.350627 5.424781 42 H 10.993528 12.213372 13.901197 11.568683 9.467830 43 H 9.609601 11.098059 13.062257 11.487144 9.183550 44 H 5.522794 6.718529 8.684808 7.984366 5.778399 45 H 4.826106 5.501548 7.205781 6.319678 4.273430 46 H 5.800384 6.802815 8.359028 6.286894 3.970185 47 H 5.429805 6.937251 8.818641 7.498699 5.131835 48 H 6.718280 8.072714 9.857307 7.990354 5.624800 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187962 4.651479 4.331314 47 H 4.720723 6.816599 6.074779 4.767090 4.906079 48 H 3.316141 5.104180 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972414759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573908638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2213 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1381. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000108 0.000005406 0.000002053 2 9 0.000002802 0.000004148 0.000001921 3 9 -0.000002527 -0.000002215 -0.000001187 4 8 -0.000001039 -0.000001238 -0.000000600 5 7 0.000004568 -0.000001179 0.000000107 6 7 0.000004340 -0.000003522 -0.000000693 7 7 0.000007064 -0.000002892 -0.000000118 8 7 -0.000001395 0.000001187 0.000000253 9 7 -0.000003574 -0.000007226 -0.000003213 10 6 0.000005991 -0.000004536 -0.000000992 11 6 0.000006141 -0.000000914 0.000000483 12 6 0.000003030 0.000000563 0.000000597 13 6 0.000000292 0.000000774 0.000000291 14 6 -0.000001074 0.000003050 0.000001031 15 6 -0.000003834 0.000003274 0.000000731 16 6 -0.000000894 0.000003013 0.000001017 17 6 -0.000000297 0.000003806 0.000001405 18 6 -0.000001082 0.000001589 0.000000458 19 6 -0.000003138 -0.000005733 -0.000002582 20 6 -0.000001596 -0.000000290 -0.000000306 21 6 -0.000000885 -0.000000117 -0.000000162 22 6 -0.000001379 -0.000001891 -0.000000909 23 6 -0.000002630 -0.000003890 -0.000001812 24 6 -0.000003337 -0.000004096 -0.000001974 25 6 -0.000002819 -0.000002299 -0.000001241 26 6 0.000000174 0.000000882 0.000000330 27 6 -0.000001196 -0.000000744 -0.000000403 28 6 -0.000001212 -0.000000647 -0.000000371 29 6 -0.000000011 0.000001100 0.000000382 30 6 0.000001341 0.000002702 0.000001230 31 6 0.000001457 0.000002528 0.000001183 32 1 0.000006303 -0.000006382 -0.000001578 33 1 0.000006558 0.000000862 0.000001187 34 1 -0.000001263 -0.000001129 -0.000000597 35 1 -0.000000093 0.000004563 0.000001717 36 1 0.000000070 0.000004576 0.000001741 37 1 0.000000091 0.000001414 0.000000546 38 1 -0.000000832 -0.000001743 -0.000000770 39 1 -0.000004287 -0.000005635 -0.000002694 40 1 -0.000003384 -0.000002439 -0.000001373 41 1 -0.000002145 -0.000002104 -0.000001090 42 1 -0.000000088 0.000001121 0.000000403 43 1 0.000002379 0.000004058 0.000001844 44 1 0.000003894 0.000002238 0.000001363 45 1 0.000002979 0.000000057 0.000000414 46 1 -0.000004807 0.000001715 0.000000015 47 1 -0.000004754 0.000004841 0.000001206 48 1 -0.000004011 0.000003393 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007226 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000011 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 34 DE= 1.82D-12 DEPred=-1.53D-11 R=-1.19D-01 Trust test=-1.19D-01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00236 0.00298 0.00351 0.00682 Eigenvalues --- 0.00851 0.01122 0.01332 0.01684 0.01772 Eigenvalues --- 0.01832 0.01885 0.01941 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02243 Eigenvalues --- 0.02247 0.02256 0.02264 0.02274 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02324 0.02566 Eigenvalues --- 0.02623 0.02661 0.03460 0.03807 0.04697 Eigenvalues --- 0.04830 0.04966 0.05389 0.05450 0.05615 Eigenvalues --- 0.05697 0.05947 0.06011 0.06554 0.06845 Eigenvalues --- 0.07496 0.08232 0.08515 0.09625 0.12751 Eigenvalues --- 0.15491 0.15711 0.15731 0.15898 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16070 0.16089 0.16129 0.16496 0.17049 Eigenvalues --- 0.19108 0.19393 0.20722 0.22052 0.22242 Eigenvalues --- 0.22767 0.22974 0.23071 0.23615 0.23997 Eigenvalues --- 0.24207 0.24591 0.24880 0.24987 0.25068 Eigenvalues --- 0.25134 0.25631 0.25793 0.26141 0.26390 Eigenvalues --- 0.29428 0.29980 0.30461 0.31196 0.32762 Eigenvalues --- 0.33669 0.34328 0.34749 0.34954 0.35020 Eigenvalues --- 0.35090 0.35206 0.35343 0.35839 0.35949 Eigenvalues --- 0.35969 0.35993 0.36029 0.36069 0.36197 Eigenvalues --- 0.36392 0.36482 0.36585 0.36959 0.38469 Eigenvalues --- 0.39169 0.40177 0.41445 0.42296 0.42917 Eigenvalues --- 0.43274 0.44018 0.46108 0.46327 0.46786 Eigenvalues --- 0.47231 0.47585 0.47658 0.47995 0.48436 Eigenvalues --- 0.48862 0.49322 0.50190 0.52541 0.52756 Eigenvalues --- 0.53466 0.53978 0.54534 0.55892 0.60166 Eigenvalues --- 0.63800 0.67386 1.28684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.55966214D-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= 2.03553345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 -0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14659 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 0.00000 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2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00000 0.00000 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24163 -0.00000 0.00000 0.00000 0.00000 1.24163 D6 -0.85335 0.00000 0.00000 0.00000 0.00000 -0.85335 D7 -2.93645 -0.00000 0.00000 0.00000 0.00000 -2.93645 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.235250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902437 8.102884 6.706426 2 9 0 -1.699282 11.030188 3.033310 3 9 0 2.320444 9.171563 -0.074981 4 8 0 1.177587 8.315611 4.491149 5 7 0 1.079827 11.286292 4.981162 6 7 0 2.364991 11.070293 5.328391 7 7 0 2.159980 13.023992 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576362 4.014582 12.029176 10 6 0 2.968588 12.139611 4.846978 11 6 0 0.978606 12.447411 4.314600 12 6 0 0.046878 10.313647 5.240527 13 6 0 0.063547 9.133608 4.239016 14 6 0 -1.257825 8.318815 4.395545 15 6 0 -1.261712 7.089064 3.486860 16 6 0 -1.427503 7.895021 5.824001 17 6 0 -2.170439 7.374853 8.072036 18 6 0 -0.877057 7.027932 7.795431 19 6 0 2.820368 4.524939 11.313514 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208773 6.272152 10.078873 22 6 0 0.686827 5.661143 10.934427 23 6 0 1.889664 5.153222 10.432862 24 6 0 2.180746 5.263804 9.070531 25 6 0 1.275244 5.874551 8.223245 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221025 9.172606 1.994434 28 6 0 1.316981 9.629085 0.693065 29 6 0 0.422671 10.534034 0.153054 30 6 0 -0.605854 11.000345 0.960010 31 6 0 -0.699052 10.542216 2.258821 32 1 0 4.029059 12.289112 4.964826 33 1 0 0.039476 12.822854 3.943739 34 1 0 0.993771 7.855475 5.327942 35 1 0 -2.085064 8.974367 4.124944 36 1 0 -2.727314 7.232100 8.981713 37 1 0 -1.126476 6.675077 10.482843 38 1 0 0.465408 5.580132 11.988535 39 1 0 3.109657 4.870342 8.684123 40 1 0 1.494064 5.954970 7.169060 41 1 0 1.937972 8.466346 2.381134 42 1 0 0.532958 10.865633 -0.868449 43 1 0 -1.330833 11.713243 0.596392 44 1 0 -0.907602 10.831385 5.208783 45 1 0 0.198759 9.920689 6.242959 46 1 0 -0.410910 6.452187 3.721438 47 1 0 -2.176933 6.517085 3.627398 48 1 0 -1.196969 7.386878 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848553 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647505 4.215518 4.784174 0.000000 5 N 5.382291 3.403404 5.619234 3.012411 0.000000 6 N 6.200830 4.667689 5.727442 3.114350 1.348655 7 N 7.487677 4.501057 5.766194 4.817845 2.185693 8 N 2.551119 5.225415 7.391478 2.794644 4.523123 9 N 9.328489 12.568880 13.216747 9.004156 10.430003 10 C 7.363535 5.129251 5.784037 4.237602 2.076915 11 C 6.297479 3.289576 5.639161 4.140355 1.342665 12 C 3.966711 2.904189 5.893054 2.414999 1.442322 13 C 3.993440 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753054 3.991194 5.464005 2.909156 5.033137 16 C 1.731274 4.206078 7.104552 2.956329 4.300907 17 C 1.711941 6.242774 9.474708 4.991699 5.951226 18 C 2.538429 6.274703 8.761424 4.098531 5.466547 19 C 8.171747 11.458938 12.310112 7.975750 9.425713 20 C 3.975516 7.546840 9.489558 4.772254 6.241996 21 C 4.688369 8.631365 10.858373 6.109041 7.265587 22 C 6.059778 9.846208 11.670425 6.985906 8.199885 23 C 6.749153 10.108048 11.258215 6.768435 8.245691 24 C 6.283957 9.206185 9.946381 5.593800 7.362427 25 C 4.971844 7.897077 8.990177 4.460589 6.311595 26 C 5.203820 2.363852 3.615359 2.349413 2.870371 27 C 6.352173 3.613594 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603297 29 C 7.740382 3.611749 2.347312 4.930554 4.930353 30 C 6.833072 2.344152 3.602621 4.780941 4.369548 31 C 5.530501 1.355880 4.054957 3.669173 3.336045 32 H 8.282712 6.174912 6.167506 4.913652 3.115106 33 H 6.210106 2.658159 5.889385 4.680833 2.125935 34 H 4.140274 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011813 36 H 2.442512 7.132028 10.548227 6.048753 6.850928 37 H 4.410669 8.648158 11.383380 6.625742 7.509965 38 H 6.753321 10.704441 12.722734 8.012543 9.057652 39 H 7.106749 9.643717 9.790059 5.760538 7.680921 40 H 4.914956 7.284211 7.969034 3.583852 5.777671 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764328 4.498188 2.587387 5.970213 5.890158 43 H 7.268916 2.557516 4.499190 5.745015 5.021929 44 H 3.696893 2.323566 6.410417 3.345464 2.051494 45 H 3.624450 3.890423 6.706647 2.569673 2.057495 46 H 4.224057 4.805363 5.410000 2.566734 5.213230 47 H 3.538576 4.577028 6.401583 3.903019 5.931652 48 H 4.648402 3.725026 4.678876 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687458 0.000000 9 N 9.805661 12.011531 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861374 0.000000 11 C 2.201429 1.318532 5.760404 11.720735 2.082834 12 C 2.440057 3.587216 3.289158 9.910662 3.467768 13 C 3.199083 4.419370 2.954255 9.961470 4.224327 14 C 4.643880 5.818385 2.463368 10.008402 5.715316 15 C 5.691607 6.888964 3.133185 10.287398 6.727063 16 C 4.971015 6.463242 1.301480 8.865701 6.188435 17 C 6.461733 8.097020 2.300805 7.744424 7.714500 18 C 5.739150 7.616699 1.376340 6.843815 7.043552 19 C 8.880919 11.094827 6.465148 1.159381 9.991060 20 C 6.218565 8.288062 2.455724 5.377841 7.513917 21 C 7.225890 9.252745 3.729502 4.819497 8.479116 22 C 7.968863 10.078033 4.867716 3.501293 9.177909 23 C 7.829003 10.035720 5.070849 2.586439 9.009762 24 C 6.910345 9.155432 4.228682 3.501696 8.107762 25 C 6.046773 8.245227 2.849258 4.820761 7.315570 26 C 3.623607 4.165872 4.410381 11.311541 4.260285 27 C 4.003142 4.542509 5.168119 11.526008 4.471476 28 C 4.966050 4.962064 6.510770 12.850480 5.126942 29 C 5.553765 5.069202 7.179011 13.910115 5.576065 30 C 5.283329 4.724757 6.658581 13.741115 5.402137 31 C 4.369151 4.260273 5.336464 12.503959 4.764641 32 H 2.094474 2.144663 6.881638 10.889345 1.077422 33 H 3.224400 2.146904 6.089149 12.468742 3.140440 34 H 3.495039 5.414605 1.963202 8.144247 4.741840 35 H 5.064008 5.867497 3.314919 10.914582 6.006621 36 H 7.349154 8.954193 3.340512 7.705568 8.580384 37 H 7.620803 9.509332 4.075695 5.620148 8.854019 38 H 8.837862 10.897256 5.825662 3.482906 10.014714 39 H 7.089066 9.347716 4.861877 3.484181 8.221061 40 H 5.505734 7.691299 2.492032 5.632210 6.768756 41 H 3.955908 4.916821 4.920313 10.751150 4.542624 42 H 6.465219 5.755103 8.247496 14.918040 6.342036 43 H 6.038569 5.194197 7.413559 14.630738 6.060882 44 H 3.283481 3.900035 3.763847 10.634496 4.106971 45 H 2.617362 4.195219 2.695284 8.931439 3.813703 46 H 5.622706 7.073838 2.924810 9.531986 6.710785 47 H 6.652379 7.841615 3.442807 10.485838 7.718585 48 H 5.881076 6.795665 4.132935 11.228238 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438654 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054478 4.644400 4.772416 3.903910 4.683086 18 C 6.703016 4.263463 4.238714 3.656582 4.326139 19 C 10.730445 8.836433 8.881914 8.881635 9.192095 20 C 7.544262 5.242703 5.250234 4.912800 5.438262 21 C 8.530565 6.309408 6.508918 6.131032 6.725374 22 C 9.484761 7.380774 7.568026 7.321330 7.829561 23 C 9.563909 7.548920 7.585638 7.508453 7.869282 24 C 8.698749 6.687543 6.542281 6.558381 6.808779 25 C 7.652973 5.487355 5.288075 5.200207 5.508587 26 C 3.288778 2.527655 1.516856 2.516161 3.004353 27 C 4.020732 3.635618 2.525752 3.555135 3.568258 28 C 4.601410 4.770870 3.793463 4.696252 4.572379 29 C 4.613951 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119502 6.636149 7.564201 33 H 1.077247 2.824506 3.701123 4.708873 5.897303 34 H 4.702444 2.635690 1.919557 2.480672 3.010676 35 H 4.635092 2.753793 2.157522 1.089632 2.153933 36 H 7.919297 5.584671 5.822183 4.936931 5.688748 37 H 8.706230 6.488284 6.815123 6.306689 7.009526 38 H 10.310780 8.253299 8.534854 8.253691 8.805583 39 H 9.002560 7.132218 6.871185 7.025579 7.144447 40 H 7.110938 4.981130 4.553600 4.566513 4.736989 41 H 4.528527 3.894212 2.722211 3.780573 3.654792 42 H 5.437336 6.153093 5.413544 6.115784 6.037552 43 H 4.438196 5.042316 4.676272 5.095197 5.453679 44 H 2.639865 1.086321 2.183123 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212738 46 H 6.182662 4.174695 2.771825 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818007 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192044 5.723101 10.259295 6.735349 27 C 4.828303 7.188267 6.530937 10.535841 7.363986 28 C 6.071711 8.467164 7.875494 11.878822 8.740172 29 C 6.522820 8.911505 8.508112 12.900157 9.518452 30 C 5.828942 8.134681 7.910537 12.683254 9.047373 31 C 4.499866 6.781640 6.560178 11.427222 7.714894 32 H 7.058349 8.499322 7.730609 10.101939 8.036081 33 H 5.474574 7.183821 7.018311 11.441256 8.011375 34 H 2.471883 4.215836 3.205203 7.089146 3.804142 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032371 2.676902 4.580455 2.144324 41 H 4.848316 7.103292 6.269612 9.803097 6.921676 42 H 7.580029 9.971267 9.580131 13.922530 10.586925 43 H 6.474262 8.683998 8.601408 13.555843 9.809054 44 H 3.044835 4.662680 4.599776 9.536077 5.744264 45 H 2.631271 3.929365 3.454793 7.854774 4.314313 46 H 2.745178 4.782777 4.140796 8.473196 5.014647 47 H 2.699151 4.526656 4.395809 9.381793 5.560733 48 H 3.427843 5.713708 5.375100 10.150645 6.475174 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000452 7.886276 6.675577 27 C 8.707187 9.619730 9.370677 8.140697 7.048275 28 C 10.084161 11.001234 10.734289 9.485974 8.414385 29 C 10.820547 11.834393 11.695284 10.506548 9.357652 30 C 10.279452 11.387146 11.408391 10.317635 9.086632 31 C 8.923398 10.050457 10.127076 9.085938 7.826832 32 H 8.961948 9.525578 9.241070 8.344341 7.703725 33 H 8.978485 10.028903 10.215438 9.381273 8.253497 34 H 5.150181 6.028431 5.845084 4.704534 3.519384 35 H 6.802330 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287230 9.088088 8.706862 7.420461 6.425486 42 H 11.895128 12.900321 12.735459 11.527316 10.398114 43 H 10.990083 12.147997 12.254045 11.213272 9.952429 44 H 6.707663 7.877602 8.207146 7.446405 6.198548 45 H 5.309627 6.355455 6.568348 5.797414 4.631585 46 H 6.363195 7.338800 7.212709 6.061496 4.841802 47 H 6.749457 7.894709 8.044357 7.084333 5.783786 48 H 7.780926 8.868496 8.852815 7.736629 6.467083 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140964 5.140126 5.716559 6.264143 6.259544 33 H 3.391195 4.303505 4.732764 4.444641 3.555366 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235023 8.256937 9.529089 9.938330 9.113067 37 H 8.325893 9.154316 10.513629 11.135347 10.472027 38 H 10.034662 10.647013 12.029416 12.830495 12.335100 39 H 8.102674 8.174860 9.471870 10.586616 10.537736 40 H 5.847125 6.099548 7.447751 8.446304 8.271504 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668931 6.124808 5.451845 46 H 3.360046 3.611984 4.716920 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720939 0.000000 33 H 2.930133 4.152623 0.000000 34 H 4.416303 5.385348 5.244193 0.000000 35 H 2.803854 7.005386 4.399700 3.489749 0.000000 36 H 7.763247 9.346515 8.018282 5.252153 5.199633 37 H 9.097912 9.409859 9.050663 5.697525 6.828507 38 H 10.983879 10.346135 10.833153 7.058318 8.936543 39 H 9.378748 8.349648 9.753958 4.965072 8.038299 40 H 7.068453 7.169812 7.725695 2.692940 5.585120 41 H 3.358287 5.065733 5.002518 3.154102 4.414043 42 H 3.376724 6.948101 5.218370 6.904250 5.946840 43 H 2.129348 6.938536 3.783347 6.532513 4.530009 44 H 2.971428 5.153165 2.542291 3.533477 2.451456 45 H 4.131067 4.681266 3.705988 2.394663 3.255359 46 H 4.353230 7.438349 6.390435 2.554056 3.054014 47 H 4.500979 8.580172 6.691432 3.838815 2.508829 48 H 3.199623 7.596613 5.773579 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176546 8.845178 10.139075 7.350630 5.424786 42 H 10.993527 12.213366 13.901191 11.568687 9.467834 43 H 9.609600 11.098054 13.062253 11.487151 9.183557 44 H 5.522790 6.718520 8.684806 7.984384 5.778417 45 H 4.826095 5.501533 7.205774 6.319700 4.273454 46 H 5.800387 6.802817 8.359026 6.286880 3.970170 47 H 5.429811 6.937258 8.818643 7.498683 5.131819 48 H 6.718284 8.072715 9.857305 7.990343 5.624790 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372016 6.437115 6.187962 4.651480 4.331313 47 H 4.720723 6.816599 6.074779 4.767091 4.906077 48 H 3.316141 5.104180 4.705441 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972564173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574058056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3024 764. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 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 0.000000067 0.000005400 0.000002057 2 9 0.000002768 0.000004155 0.000001960 3 9 -0.000002580 -0.000002200 -0.000001138 4 8 -0.000000988 -0.000001246 -0.000000646 5 7 0.000004647 -0.000001222 0.000000182 6 7 0.000004442 -0.000003562 -0.000000862 7 7 0.000007106 -0.000002909 -0.000000229 8 7 -0.000001413 0.000001191 0.000000288 9 7 -0.000003584 -0.000007211 -0.000003223 10 6 0.000005905 -0.000004536 -0.000000796 11 6 0.000006088 -0.000000810 0.000000485 12 6 0.000002968 0.000000562 0.000000618 13 6 0.000000277 0.000000685 0.000000396 14 6 -0.000001076 0.000003046 0.000001011 15 6 -0.000003837 0.000003266 0.000000728 16 6 -0.000000830 0.000003014 0.000001083 17 6 -0.000000297 0.000003789 0.000001398 18 6 -0.000001065 0.000001626 0.000000390 19 6 -0.000003093 -0.000005768 -0.000002532 20 6 -0.000001596 -0.000000294 -0.000000336 21 6 -0.000000907 -0.000000119 -0.000000131 22 6 -0.000001399 -0.000001906 -0.000000887 23 6 -0.000002635 -0.000003876 -0.000001858 24 6 -0.000003325 -0.000004074 -0.000001981 25 6 -0.000002802 -0.000002300 -0.000001251 26 6 0.000000204 0.000000832 0.000000415 27 6 -0.000001082 -0.000000786 -0.000000534 28 6 -0.000001247 -0.000000597 -0.000000420 29 6 0.000000029 0.000001047 0.000000441 30 6 0.000001418 0.000002701 0.000001113 31 6 0.000001338 0.000002648 0.000001124 32 1 0.000006299 -0.000006387 -0.000001600 33 1 0.000006540 0.000000882 0.000001194 34 1 -0.000001279 -0.000001141 -0.000000576 35 1 -0.000000107 0.000004587 0.000001700 36 1 0.000000062 0.000004574 0.000001738 37 1 0.000000079 0.000001390 0.000000541 38 1 -0.000000844 -0.000001755 -0.000000769 39 1 -0.000004282 -0.000005617 -0.000002692 40 1 -0.000003380 -0.000002424 -0.000001364 41 1 -0.000002159 -0.000002113 -0.000001073 42 1 -0.000000098 0.000001116 0.000000433 43 1 0.000002380 0.000004057 0.000001861 44 1 0.000003870 0.000002254 0.000001356 45 1 0.000002977 0.000000059 0.000000418 46 1 -0.000004796 0.000001717 0.000000020 47 1 -0.000004750 0.000004849 0.000001208 48 1 -0.000004013 0.000003405 0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007211 RMS 0.000002681 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 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 35 DE= -5.05D-11 DEPred=-1.24D-12 R= 4.09D+01 Trust test= 4.09D+01 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00239 0.00319 0.00357 0.00684 Eigenvalues --- 0.00853 0.01126 0.01340 0.01684 0.01779 Eigenvalues --- 0.01834 0.01888 0.01941 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02243 Eigenvalues --- 0.02247 0.02257 0.02265 0.02275 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02323 0.02566 Eigenvalues --- 0.02614 0.02666 0.03462 0.03834 0.04702 Eigenvalues --- 0.04833 0.04968 0.05391 0.05454 0.05614 Eigenvalues --- 0.05697 0.05944 0.06018 0.06565 0.06901 Eigenvalues --- 0.07513 0.08280 0.08542 0.09622 0.12752 Eigenvalues --- 0.15547 0.15697 0.15710 0.15898 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16071 0.16080 0.16129 0.16502 0.17053 Eigenvalues --- 0.19115 0.19402 0.20662 0.22052 0.22246 Eigenvalues --- 0.22797 0.22976 0.23071 0.23616 0.23996 Eigenvalues --- 0.24186 0.24591 0.24886 0.24989 0.25057 Eigenvalues --- 0.25133 0.25637 0.25803 0.26208 0.26410 Eigenvalues --- 0.29475 0.29980 0.30492 0.31219 0.32763 Eigenvalues --- 0.33680 0.34287 0.34763 0.34957 0.35018 Eigenvalues --- 0.35092 0.35218 0.35349 0.35842 0.35949 Eigenvalues --- 0.35970 0.35993 0.36030 0.36074 0.36196 Eigenvalues --- 0.36392 0.36481 0.36584 0.36954 0.38470 Eigenvalues --- 0.39152 0.40127 0.41447 0.42296 0.42917 Eigenvalues --- 0.43278 0.44042 0.46113 0.46350 0.46809 Eigenvalues --- 0.47240 0.47593 0.47681 0.47999 0.48433 Eigenvalues --- 0.48858 0.49310 0.50212 0.52544 0.52745 Eigenvalues --- 0.53488 0.53986 0.54538 0.55883 0.60177 Eigenvalues --- 0.63821 0.67335 1.28757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.86200689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67279829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -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 0.000213 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.401029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902452 8.102849 6.706414 2 9 0 -1.699265 11.030206 3.033331 3 9 0 2.320422 9.171554 -0.074996 4 8 0 1.177582 8.315588 4.491136 5 7 0 1.079849 11.286277 4.981155 6 7 0 2.365022 11.070260 5.328340 7 7 0 2.159992 13.023984 4.212442 8 7 0 -0.480229 7.326223 6.511743 9 7 0 3.576370 4.014631 12.029201 10 6 0 2.968613 12.139583 4.846931 11 6 0 0.978616 12.447411 4.314620 12 6 0 0.046900 10.313635 5.240532 13 6 0 0.063550 9.133599 4.239015 14 6 0 -1.257829 8.318820 4.395547 15 6 0 -1.261733 7.089074 3.486855 16 6 0 -1.427506 7.895018 5.824001 17 6 0 -2.170455 7.374818 8.072024 18 6 0 -0.877064 7.027921 7.795429 19 6 0 2.820373 4.524976 11.313534 20 6 0 0.069201 6.385526 8.712605 21 6 0 -0.208805 6.272106 10.078866 22 6 0 0.686798 5.661110 10.934426 23 6 0 1.889666 5.153245 10.432876 24 6 0 2.180774 5.263873 9.070555 25 6 0 1.275269 5.874606 8.223263 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221015 9.172597 1.994426 28 6 0 1.316969 9.629084 0.693060 29 6 0 0.422666 10.534046 0.153059 30 6 0 -0.605849 11.000364 0.960024 31 6 0 -0.699044 10.542228 2.258833 32 1 0 4.029089 12.289074 4.964749 33 1 0 0.039478 12.822869 3.943794 34 1 0 0.993769 7.855458 5.327933 35 1 0 -2.085063 8.974382 4.124953 36 1 0 -2.727337 7.232051 8.981695 37 1 0 -1.126532 6.674985 10.482826 38 1 0 0.465358 5.580064 11.988527 39 1 0 3.109708 4.870455 8.684157 40 1 0 1.494111 5.955059 7.169085 41 1 0 1.937956 8.466326 2.381117 42 1 0 0.532951 10.865650 -0.868442 43 1 0 -1.330822 11.713273 0.596415 44 1 0 -0.907578 10.831377 5.208801 45 1 0 0.198792 9.920672 6.242960 46 1 0 -0.410936 6.452188 3.721423 47 1 0 -2.176959 6.517103 3.627395 48 1 0 -1.196995 7.386894 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848568 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647515 4.215518 4.784174 0.000000 5 N 5.382328 3.403390 5.619229 3.012418 0.000000 6 N 6.200879 4.667665 5.727400 3.114345 1.348655 7 N 7.487711 4.501035 5.766201 4.817862 2.185693 8 N 2.551119 5.225407 7.391483 2.794644 4.523115 9 N 9.328490 12.568862 13.216764 9.004157 10.429976 10 C 7.363580 5.129224 5.784005 4.237608 2.076915 11 C 6.297507 3.289562 5.639184 4.140375 1.342665 12 C 3.966745 2.904187 5.893053 2.415000 1.442322 13 C 3.993454 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822757 15 C 3.753033 3.991195 5.464004 2.909154 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300914 17 C 1.711941 6.242780 9.474712 4.991710 5.951258 18 C 2.538429 6.274701 8.761430 4.098538 5.466557 19 C 8.171747 11.458922 12.310128 7.975752 9.425690 20 C 3.975516 7.546832 9.489567 4.772259 6.241995 21 C 4.688367 8.631369 10.858393 6.109060 7.265617 22 C 6.059777 9.846207 11.670446 6.985923 8.199905 23 C 6.749154 10.108034 11.258229 6.768438 8.245674 24 C 6.283959 9.206159 9.946385 5.593786 7.362376 25 C 4.971846 7.897053 8.990178 4.460572 6.311548 26 C 5.203829 2.363852 3.615359 2.349414 2.870364 27 C 6.352178 3.613595 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603290 29 C 7.740387 3.611749 2.347312 4.930554 4.930340 30 C 6.833079 2.344152 3.602621 4.780941 4.369533 31 C 5.530511 1.355880 4.054957 3.669173 3.336032 32 H 8.282762 6.174881 6.167454 4.913654 3.115106 33 H 6.210122 2.658159 5.889438 4.680859 2.125936 34 H 4.140284 4.753594 5.716971 0.972490 3.449375 35 H 2.844579 2.359426 6.089889 3.348574 4.011809 36 H 2.442511 7.132036 10.548231 6.048765 6.850966 37 H 4.410666 8.648176 11.383407 6.625773 7.510028 38 H 6.753318 10.704446 12.722761 8.012567 9.057689 39 H 7.106752 9.643682 9.790056 5.760511 7.680842 40 H 4.914961 7.284176 7.969024 3.583811 5.777589 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498189 2.587387 5.970213 5.890145 43 H 7.268925 2.557517 4.499190 5.745015 5.021912 44 H 3.696922 2.323568 6.410422 3.345464 2.051493 45 H 3.624498 3.890425 6.706643 2.569672 2.057496 46 H 4.224039 4.805363 5.409997 2.566731 5.213232 47 H 3.538542 4.577030 6.401582 3.903017 5.931651 48 H 4.648383 3.725026 4.678876 3.271171 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687453 0.000000 9 N 9.805652 12.011507 7.606904 0.000000 10 C 1.318912 1.355953 6.150979 10.861364 0.000000 11 C 2.201430 1.318532 5.760394 11.720702 2.082834 12 C 2.440058 3.587216 3.289144 9.910632 3.467768 13 C 3.199072 4.419375 2.954250 9.961463 4.224322 14 C 4.643875 5.818384 2.463370 10.008406 5.715312 15 C 5.691596 6.888965 3.133199 10.287426 6.727056 16 C 4.971028 6.463247 1.301480 8.865703 6.188446 17 C 6.461784 8.097051 2.300805 7.744424 7.714547 18 C 5.739178 7.616711 1.376340 6.843816 7.043576 19 C 8.880914 11.094807 6.465150 1.159381 9.991055 20 C 6.218584 8.288064 2.455724 5.377842 7.513934 21 C 7.225951 9.252783 3.729504 4.819497 8.479176 22 C 7.968911 10.078060 4.867719 3.501293 9.177957 23 C 7.829005 10.035707 5.070850 2.586439 9.009763 24 C 6.910301 9.155382 4.228682 3.501697 8.107718 25 C 6.046731 8.245182 2.849257 4.820761 7.315529 26 C 3.623577 4.165871 4.410380 11.311538 4.260263 27 C 4.003106 4.542516 5.168121 11.526015 4.471453 28 C 4.966008 4.962065 6.510773 12.850490 5.126908 29 C 5.553720 5.069190 7.179011 13.910118 5.576023 30 C 5.283289 4.724736 6.658579 13.741110 5.402096 31 C 4.369118 4.260257 5.336460 12.503951 4.764609 32 H 2.094474 2.144663 6.881644 10.889346 1.077422 33 H 3.224400 2.146904 6.089135 12.468699 3.140440 34 H 3.495038 5.414616 1.963203 8.144247 4.741846 35 H 5.064001 5.867489 3.314918 10.914581 6.006612 36 H 7.349216 8.954231 3.340512 7.705569 8.580442 37 H 7.620901 9.509403 4.075699 5.620147 8.854116 38 H 8.837934 10.897304 5.825665 3.482905 10.014788 39 H 7.088982 9.347633 4.861876 3.484182 8.220976 40 H 5.505644 7.691219 2.492030 5.632210 6.768671 41 H 3.955880 4.916838 4.920317 10.751164 4.542611 42 H 6.465173 5.755089 8.247497 14.918045 6.341990 43 H 6.038530 5.194169 7.413556 14.630728 6.060839 44 H 3.283484 3.900032 3.763825 10.634457 4.106971 45 H 2.617372 4.195218 2.695269 8.931402 3.813708 46 H 5.622697 7.073845 2.924829 9.532023 6.710781 47 H 6.652372 7.841615 3.442823 10.485872 7.718579 48 H 5.881058 6.795665 4.132948 11.228268 6.762000 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438664 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866527 3.896883 2.549942 1.529056 0.000000 16 C 5.365812 2.892061 2.503900 1.499627 2.477757 17 C 7.054498 4.644423 4.772426 3.903910 4.683076 18 C 6.703018 4.263464 4.238716 3.656583 4.326144 19 C 10.730416 8.836406 8.881908 8.881640 9.192121 20 C 7.544254 5.242693 5.250233 4.912803 5.438275 21 C 8.530585 6.309423 6.508931 6.131036 6.725378 22 C 9.484771 7.380779 7.568035 7.321335 7.829571 23 C 9.563886 7.548897 7.585633 7.508457 7.869305 24 C 8.698697 6.687495 6.542262 6.558383 6.808812 25 C 7.652924 5.487308 5.288055 5.200209 5.508618 26 C 3.288791 2.527654 1.516856 2.516160 3.004353 27 C 4.020753 3.635617 2.525752 3.555134 3.568256 28 C 4.601429 4.770868 3.793463 4.696252 4.572378 29 C 4.613961 5.106090 4.334196 5.072474 5.081262 30 C 3.982183 4.384110 3.832061 4.406651 4.702473 31 C 3.266577 3.082080 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119493 6.636144 7.564190 33 H 1.077247 2.824507 3.701141 4.708879 5.897317 34 H 4.702453 2.635685 1.919556 2.480674 3.010682 35 H 4.635087 2.753794 2.157521 1.089632 2.153933 36 H 7.919322 5.584698 5.822194 4.936930 5.688735 37 H 8.706280 6.488325 6.815149 6.306695 7.009519 38 H 10.310807 8.253317 8.534869 8.253696 8.805588 39 H 9.002482 7.132150 6.871155 7.025581 7.144490 40 H 7.110861 4.981056 4.553563 4.566514 4.737034 41 H 4.528554 3.894212 2.722211 3.780572 3.654790 42 H 5.437344 6.153091 5.413544 6.115784 6.037552 43 H 4.438188 5.042313 4.676273 5.095198 5.453680 44 H 2.639859 1.086321 2.183123 2.664019 4.134653 45 H 3.272771 1.087361 2.157214 2.846157 4.212743 46 H 6.182672 4.174695 2.771823 2.157773 1.088349 47 H 6.752665 4.686301 3.498573 2.163572 1.088366 48 H 5.818014 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015204 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763927 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479055 3.709262 1.398247 26 C 3.835226 6.192052 5.723104 10.259293 6.735350 27 C 4.828304 7.188274 6.530942 10.535848 7.363992 28 C 6.071712 8.467169 7.875498 11.878830 8.740178 29 C 6.522821 8.911510 8.508115 12.900160 9.518455 30 C 5.828942 8.134686 7.910539 12.683249 9.047372 31 C 4.499867 6.781647 6.560178 11.427214 7.714892 32 H 7.058362 8.499378 7.730642 10.101945 8.036108 33 H 5.474571 7.183825 7.018302 11.441217 8.011356 34 H 2.471887 4.215847 3.205210 7.089147 3.804147 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718733 2.721930 4.570632 2.155747 38 H 6.851520 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032377 2.676903 4.580454 2.144324 41 H 4.848317 7.103299 6.269619 9.803110 6.921685 42 H 7.580029 9.971271 9.580134 13.922535 10.586928 43 H 6.474262 8.684003 8.601408 13.555835 9.809052 44 H 3.044831 4.662693 4.599766 9.536040 5.744243 45 H 2.631282 3.929400 3.454799 7.854740 4.314302 46 H 2.745179 4.782769 4.140805 8.473231 5.014666 47 H 2.699149 4.526637 4.395812 9.381824 5.560747 48 H 3.427842 5.713698 5.375105 10.150672 6.475187 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015683 9.054219 9.000451 7.886262 6.675563 27 C 8.707204 9.619747 9.370684 8.140692 7.048269 28 C 10.084178 11.001251 10.734297 9.485971 8.414380 29 C 10.820560 11.834405 11.695287 10.506541 9.357644 30 C 10.279462 11.387154 11.408388 10.317621 9.086618 31 C 8.923407 10.050462 10.127069 9.085920 7.826815 32 H 8.962022 9.525643 9.241082 8.344302 7.703690 33 H 8.978487 10.028896 10.215405 9.381218 8.253447 34 H 5.150199 6.028446 5.845085 4.704520 3.519367 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910030 4.235249 5.267264 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287251 9.088109 8.706874 7.420461 6.425483 42 H 11.895142 12.900334 12.735464 11.527311 10.398108 43 H 10.990091 12.148002 12.254039 11.213256 9.952414 44 H 6.707664 7.877593 8.207113 7.446352 6.198498 45 H 5.309646 6.355460 6.568318 5.797355 4.631528 46 H 6.363204 7.338817 7.212740 6.061540 4.841843 47 H 6.749454 7.894715 8.044384 7.084378 5.783829 48 H 7.780932 8.868508 8.852839 7.736662 6.467113 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140935 5.140090 5.716509 6.264086 6.259492 33 H 3.391229 4.303551 4.732813 4.444684 3.555398 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235032 8.256944 9.529095 9.938335 9.113073 37 H 8.325917 9.154342 10.513654 11.135369 10.472047 38 H 10.034679 10.647035 12.029438 12.830513 12.335113 39 H 8.102650 8.174846 9.471859 10.586600 10.537713 40 H 5.847096 6.099527 7.447734 8.446286 8.271480 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196983 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668927 6.124806 5.451843 46 H 3.360044 3.611981 4.716917 5.485406 5.324399 47 H 3.996064 4.611341 5.522887 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720899 0.000000 33 H 2.930159 4.152623 0.000000 34 H 4.416303 5.385352 5.244205 0.000000 35 H 2.803854 7.005376 4.399699 3.489751 0.000000 36 H 7.763254 9.346584 8.018289 5.252165 5.199632 37 H 9.097933 9.409974 9.050690 5.697553 6.828510 38 H 10.983891 10.346229 10.833158 7.058339 8.936545 39 H 9.378721 8.349562 9.753884 4.965046 8.038296 40 H 7.068425 7.169725 7.725624 2.692898 5.585117 41 H 3.358287 5.065708 5.002563 3.154104 4.414042 42 H 3.376724 6.948038 5.218414 6.904251 5.946839 43 H 2.129348 6.938481 3.783368 6.532513 4.530010 44 H 2.971432 5.153166 2.542282 3.533470 2.451454 45 H 4.131067 4.681274 3.705980 2.394655 3.255367 46 H 4.353229 7.438341 6.390454 2.554063 3.054014 47 H 4.500981 8.580163 6.691441 3.838821 2.508830 48 H 3.199624 7.596592 5.773600 3.653537 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264131 0.000000 38 H 4.686512 2.449511 0.000000 39 H 6.303710 4.943407 4.291269 0.000000 40 H 4.768321 4.285667 4.942264 2.466164 0.000000 41 H 8.176553 8.845206 10.139102 7.350620 5.424767 42 H 10.993531 12.213388 13.901210 11.568673 9.467818 43 H 9.609606 11.098072 13.062263 11.487125 9.183532 44 H 5.522807 6.718547 8.684810 7.984315 5.778348 45 H 4.826135 5.501584 7.205795 6.319618 4.273365 46 H 5.800376 6.802815 8.359037 6.286935 3.970229 47 H 5.429787 6.937237 8.818639 7.498743 5.131882 48 H 6.718271 8.072711 9.857313 7.990385 5.624831 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656858 6.245733 4.714974 0.000000 45 H 4.478129 7.181691 6.118546 1.767179 0.000000 46 H 3.372012 6.437114 6.187963 4.651477 4.331316 47 H 4.720721 6.816600 6.074782 4.767088 4.906083 48 H 3.316140 5.104181 4.705442 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972814107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574307968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000005 -0.000016 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2186. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3031 1647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2186. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2369 620. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000104 0.000005436 0.000002069 2 9 0.000002801 0.000004154 0.000001930 3 9 -0.000002539 -0.000002207 -0.000001185 4 8 -0.000001013 -0.000001279 -0.000000536 5 7 0.000004350 -0.000001254 0.000000146 6 7 0.000004383 -0.000003482 -0.000000631 7 7 0.000007070 -0.000002966 -0.000000125 8 7 -0.000001410 0.000001200 0.000000278 9 7 -0.000003572 -0.000007235 -0.000003226 10 6 0.000005996 -0.000004444 -0.000001035 11 6 0.000006264 -0.000000880 0.000000409 12 6 0.000003023 0.000000532 0.000000590 13 6 0.000000238 0.000000890 0.000000290 14 6 -0.000001026 0.000003068 0.000001013 15 6 -0.000003857 0.000003253 0.000000736 16 6 -0.000000926 0.000002968 0.000000971 17 6 -0.000000244 0.000003834 0.000001432 18 6 -0.000001099 0.000001524 0.000000471 19 6 -0.000003095 -0.000005768 -0.000002516 20 6 -0.000001611 -0.000000260 -0.000000293 21 6 -0.000000870 -0.000000129 -0.000000200 22 6 -0.000001447 -0.000001827 -0.000000905 23 6 -0.000002645 -0.000003879 -0.000001810 24 6 -0.000003379 -0.000004085 -0.000002080 25 6 -0.000002819 -0.000002297 -0.000001226 26 6 0.000000175 0.000000873 0.000000285 27 6 -0.000001220 -0.000000743 -0.000000362 28 6 -0.000001215 -0.000000634 -0.000000431 29 6 -0.000000005 0.000001095 0.000000402 30 6 0.000001327 0.000002687 0.000001278 31 6 0.000001499 0.000002480 0.000001121 32 1 0.000006289 -0.000006382 -0.000001563 33 1 0.000006582 0.000000866 0.000001208 34 1 -0.000001262 -0.000001099 -0.000000653 35 1 -0.000000081 0.000004560 0.000001733 36 1 0.000000089 0.000004564 0.000001740 37 1 0.000000107 0.000001430 0.000000552 38 1 -0.000000822 -0.000001738 -0.000000759 39 1 -0.000004267 -0.000005661 -0.000002697 40 1 -0.000003389 -0.000002463 -0.000001359 41 1 -0.000002143 -0.000002094 -0.000001066 42 1 -0.000000079 0.000001120 0.000000399 43 1 0.000002366 0.000004066 0.000001844 44 1 0.000003935 0.000002242 0.000001384 45 1 0.000002997 0.000000023 0.000000400 46 1 -0.000004811 0.000001717 0.000000010 47 1 -0.000004751 0.000004846 0.000001206 48 1 -0.000003998 0.000003378 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007235 RMS 0.000002682 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 0.000000039 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 36 DE= 5.73D-11 DEPred=-1.40D-11 R=-4.09D+00 Trust test=-4.09D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00237 0.00287 0.00353 0.00682 Eigenvalues --- 0.00849 0.01125 0.01333 0.01684 0.01776 Eigenvalues --- 0.01831 0.01884 0.01941 0.02111 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02242 Eigenvalues --- 0.02247 0.02257 0.02265 0.02274 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02324 0.02567 Eigenvalues --- 0.02604 0.02666 0.03460 0.03820 0.04701 Eigenvalues --- 0.04832 0.04969 0.05389 0.05448 0.05613 Eigenvalues --- 0.05697 0.05928 0.05997 0.06557 0.06876 Eigenvalues --- 0.07503 0.08243 0.08517 0.09622 0.12746 Eigenvalues --- 0.15492 0.15653 0.15713 0.15899 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16065 0.16075 0.16131 0.16496 0.17061 Eigenvalues --- 0.19110 0.19405 0.20631 0.22053 0.22244 Eigenvalues --- 0.22780 0.22964 0.23075 0.23614 0.24002 Eigenvalues --- 0.24206 0.24591 0.24882 0.24988 0.25058 Eigenvalues --- 0.25137 0.25646 0.25794 0.26185 0.26399 Eigenvalues --- 0.29442 0.29983 0.30459 0.31210 0.32765 Eigenvalues --- 0.33681 0.34313 0.34758 0.34955 0.35018 Eigenvalues --- 0.35089 0.35205 0.35348 0.35840 0.35949 Eigenvalues --- 0.35971 0.35993 0.36030 0.36075 0.36190 Eigenvalues --- 0.36392 0.36482 0.36581 0.36966 0.38469 Eigenvalues --- 0.39154 0.40138 0.41436 0.42296 0.42917 Eigenvalues --- 0.43262 0.43990 0.46110 0.46346 0.46800 Eigenvalues --- 0.47230 0.47594 0.47655 0.48000 0.48410 Eigenvalues --- 0.48858 0.49310 0.50211 0.52501 0.52751 Eigenvalues --- 0.53443 0.53963 0.54539 0.55881 0.60168 Eigenvalues --- 0.63771 0.67368 1.28751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.04426756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16726206D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000048 0.000004 NO Predicted change in Energy=-2.719695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102890 6.706427 2 9 0 -1.699286 11.030184 3.033306 3 9 0 2.320450 9.171568 -0.074978 4 8 0 1.177587 8.315615 4.491151 5 7 0 1.079822 11.286295 4.981164 6 7 0 2.364984 11.070299 5.328402 7 7 0 2.159977 13.023993 4.212448 8 7 0 -0.480228 7.326215 6.511738 9 7 0 3.576360 4.014572 12.029171 10 6 0 2.968583 12.139615 4.846988 11 6 0 0.978603 12.447411 4.314597 12 6 0 0.046873 10.313649 5.240526 13 6 0 0.063546 9.133609 4.239016 14 6 0 -1.257824 8.318813 4.395544 15 6 0 -1.261707 7.089061 3.486860 16 6 0 -1.427502 7.895020 5.824001 17 6 0 -2.170436 7.374860 8.072038 18 6 0 -0.877055 7.027934 7.795431 19 6 0 2.820366 4.524931 11.313510 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208764 6.272166 10.078874 22 6 0 0.686835 5.661155 10.934428 23 6 0 1.889664 5.153217 10.432859 24 6 0 2.180738 5.263787 9.070526 25 6 0 1.275238 5.874536 8.223240 26 6 0 0.192237 9.629928 2.811445 27 6 0 1.221027 9.172609 1.994436 28 6 0 1.316984 9.629088 0.693067 29 6 0 0.422672 10.534033 0.153053 30 6 0 -0.605855 11.000342 0.960008 31 6 0 -0.699053 10.542214 2.258819 32 1 0 4.029053 12.289119 4.964842 33 1 0 0.039475 12.822851 3.943728 34 1 0 0.993772 7.855479 5.327944 35 1 0 -2.085064 8.974363 4.124942 36 1 0 -2.727309 7.232109 8.981716 37 1 0 -1.126460 6.675104 10.482847 38 1 0 0.465422 5.580155 11.988538 39 1 0 3.109643 4.870312 8.684115 40 1 0 1.494052 5.954945 7.169054 41 1 0 1.937976 8.466351 2.381137 42 1 0 0.532960 10.865632 -0.868449 43 1 0 -1.330836 11.713238 0.596388 44 1 0 -0.907608 10.831385 5.208779 45 1 0 0.198752 9.920692 6.242959 46 1 0 -0.410904 6.452186 3.721441 47 1 0 -2.176927 6.517081 3.627396 48 1 0 -1.196962 7.386875 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848549 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382282 3.403407 5.619235 3.012409 0.000000 6 N 6.200819 4.667694 5.727449 3.114351 1.348655 7 N 7.487670 4.501063 5.766191 4.817841 2.185693 8 N 2.551119 5.225416 7.391478 2.794644 4.523124 9 N 9.328489 12.568883 13.216745 9.004157 10.430008 10 C 7.363525 5.129257 5.784042 4.237601 2.076915 11 C 6.297473 3.289579 5.639155 4.140351 1.342665 12 C 3.966703 2.904189 5.893054 2.414999 1.442322 13 C 3.993437 2.856276 4.868840 1.404910 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822759 15 C 3.753058 3.991194 5.464007 2.909156 5.033137 16 C 1.731274 4.206078 7.104552 2.956329 4.300906 17 C 1.711941 6.242771 9.474707 4.991696 5.951219 18 C 2.538429 6.274703 8.761423 4.098530 5.466544 19 C 8.171746 11.458942 12.310110 7.975751 9.425717 20 C 3.975516 7.546841 9.489556 4.772253 6.241995 21 C 4.688369 8.631362 10.858369 6.109035 7.265576 22 C 6.059778 9.846206 11.670421 6.985902 8.199878 23 C 6.749153 10.108050 11.258213 6.768435 8.245694 24 C 6.283956 9.206191 9.946382 5.593804 7.362439 25 C 4.971843 7.897082 8.990179 4.460594 6.311607 26 C 5.203818 2.363852 3.615359 2.349413 2.870372 27 C 6.352172 3.613595 2.343332 2.640059 3.661714 28 C 7.502884 4.066654 1.343935 4.021204 4.603298 29 C 7.740381 3.611749 2.347312 4.930554 4.930355 30 C 6.833070 2.344152 3.602620 4.780941 4.369551 31 C 5.530498 1.355880 4.054957 3.669173 3.336048 32 H 8.282701 6.174918 6.167515 4.913652 3.115106 33 H 6.210102 2.658160 5.889373 4.680828 2.125935 34 H 4.140272 4.753596 5.716969 0.972490 3.449371 35 H 2.844579 2.359426 6.089891 3.348575 4.011814 36 H 2.442512 7.132025 10.548226 6.048750 6.850919 37 H 4.410669 8.648151 11.383373 6.625733 7.509945 38 H 6.753321 10.704437 12.722728 8.012537 9.057639 39 H 7.106748 9.643726 9.790063 5.760547 7.680941 40 H 4.914954 7.284220 7.969040 3.583864 5.777694 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890160 43 H 7.268914 2.557516 4.499190 5.745015 5.021933 44 H 3.696886 2.323565 6.410416 3.345464 2.051494 45 H 3.624439 3.890423 6.706647 2.569674 2.057495 46 H 4.224061 4.805364 5.410002 2.566735 5.213231 47 H 3.538584 4.577027 6.401584 3.903020 5.931652 48 H 4.648406 3.725026 4.678876 3.271170 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849091 6.687458 0.000000 9 N 9.805663 12.011535 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861375 0.000000 11 C 2.201429 1.318531 5.760406 11.720741 2.082834 12 C 2.440057 3.587216 3.289160 9.910668 3.467768 13 C 3.199085 4.419369 2.954256 9.961471 4.224327 14 C 4.643881 5.818385 2.463368 10.008401 5.715316 15 C 5.691609 6.888963 3.133183 10.287393 6.727064 16 C 4.971012 6.463240 1.301480 8.865701 6.188433 17 C 6.461721 8.097013 2.300805 7.744423 7.714490 18 C 5.739143 7.616696 1.376340 6.843815 7.043545 19 C 8.880919 11.094830 6.465148 1.159381 9.991060 20 C 6.218560 8.288060 2.455724 5.377841 7.513912 21 C 7.225873 9.252733 3.729501 4.819497 8.479099 22 C 7.968849 10.078023 4.867715 3.501293 9.177894 23 C 7.829002 10.035721 5.070848 2.586439 9.009760 24 C 6.910356 9.155444 4.228682 3.501697 8.107773 25 C 6.046783 8.245239 2.849258 4.820761 7.315580 26 C 3.623612 4.165872 4.410382 11.311542 4.260289 27 C 4.003148 4.542506 5.168119 11.526008 4.471480 28 C 4.966057 4.962063 6.510770 12.850480 5.126948 29 C 5.553773 5.069203 7.179011 13.910115 5.576073 30 C 5.283337 4.724761 6.658581 13.741117 5.402145 31 C 4.369158 4.260276 5.336465 12.503962 4.764648 32 H 2.094474 2.144663 6.881637 10.889344 1.077422 33 H 3.224400 2.146904 6.089152 12.468750 3.140440 34 H 3.495038 5.414602 1.963203 8.144248 4.741838 35 H 5.064010 5.867499 3.314919 10.914582 6.006623 36 H 7.349140 8.954184 3.340512 7.705567 8.580371 37 H 7.620776 9.509310 4.075693 5.620148 8.853991 38 H 8.837841 10.897240 5.825661 3.482906 10.014693 39 H 7.089088 9.347737 4.861878 3.484181 8.221083 40 H 5.505758 7.691321 2.492033 5.632211 6.768780 41 H 3.955913 4.916816 4.920313 10.751149 4.542625 42 H 6.465228 5.755105 8.247496 14.918040 6.342044 43 H 6.038577 5.194203 7.413559 14.630740 6.060891 44 H 3.283481 3.900036 3.763851 10.634503 4.106971 45 H 2.617360 4.195219 2.695286 8.931446 3.813702 46 H 5.622708 7.073837 2.924806 9.531979 6.710786 47 H 6.652381 7.841615 3.442805 10.485833 7.718586 48 H 5.881079 6.795665 4.132933 11.228232 6.762016 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503898 1.499627 2.477758 17 C 7.054473 4.644394 4.772413 3.903910 4.683089 18 C 6.703015 4.263461 4.238713 3.656581 4.326139 19 C 10.730451 8.836439 8.881916 8.881634 9.192091 20 C 7.544262 5.242704 5.250234 4.912800 5.438260 21 C 8.530556 6.309401 6.508913 6.131030 6.725374 22 C 9.484755 7.380770 7.568023 7.321329 7.829560 23 C 9.563913 7.548924 7.585639 7.508452 7.869278 24 C 8.698762 6.687555 6.542287 6.558380 6.808772 25 C 7.652985 5.487366 5.288081 5.200207 5.508580 26 C 3.288776 2.527655 1.516856 2.516161 3.004354 27 C 4.020727 3.635617 2.525752 3.555136 3.568259 28 C 4.601405 4.770869 3.793463 4.696253 4.572380 29 C 4.613949 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119503 6.636150 7.564203 33 H 1.077247 2.824506 3.701119 4.708872 5.897300 34 H 4.702441 2.635690 1.919558 2.480672 3.010676 35 H 4.635094 2.753793 2.157522 1.089632 2.153933 36 H 7.919291 5.584664 5.822180 4.936931 5.688752 37 H 8.706212 6.488270 6.815115 6.306687 7.009528 38 H 10.310769 8.253291 8.534848 8.253690 8.805584 39 H 9.002581 7.132235 6.871194 7.025579 7.144438 40 H 7.110959 4.981149 4.553611 4.566514 4.736979 41 H 4.528521 3.894212 2.722211 3.780573 3.654794 42 H 5.437333 6.153093 5.413544 6.115784 6.037552 43 H 4.438197 5.042316 4.676272 5.095197 5.453679 44 H 2.639866 1.086321 2.183122 2.664023 4.134655 45 H 3.272776 1.087361 2.157213 2.846150 4.212737 46 H 6.182661 4.174695 2.771826 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818005 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496379 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828303 7.188266 6.530936 10.535841 7.363985 28 C 6.071711 8.467163 7.875493 11.878821 8.740171 29 C 6.522820 8.911504 8.508111 12.900157 9.518452 30 C 5.828941 8.134679 7.910537 12.683255 9.047373 31 C 4.499866 6.781638 6.560177 11.427224 7.714894 32 H 7.058346 8.499310 7.730601 10.101937 8.036074 33 H 5.474574 7.183819 7.018312 11.441264 8.011378 34 H 2.471883 4.215834 3.205201 7.089146 3.804141 35 H 2.117586 4.259726 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825316 2.718739 2.721929 4.570633 2.155747 38 H 6.851517 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848316 7.103291 6.269611 9.803096 6.921674 42 H 7.580029 9.971266 9.580130 13.922530 10.586924 43 H 6.474261 8.683996 8.601407 13.555845 9.809055 44 H 3.044836 4.662677 4.599777 9.536084 5.744267 45 H 2.631268 3.929356 3.454790 7.854781 4.314314 46 H 2.745177 4.782779 4.140795 8.473190 5.014643 47 H 2.699152 4.526661 4.395811 9.381788 5.560733 48 H 3.427843 5.713710 5.375100 10.150639 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015665 9.054206 9.000453 7.886280 6.675581 27 C 8.707182 9.619726 9.370677 8.140700 7.048279 28 C 10.084157 11.001230 10.734288 9.485977 8.414388 29 C 10.820543 11.834389 11.695284 10.506551 9.357655 30 C 10.279448 11.387143 11.408392 10.317639 9.086636 31 C 8.923394 10.050454 10.127077 9.085942 7.826836 32 H 8.961927 9.525560 9.241066 8.344352 7.703735 33 H 8.978480 10.028901 10.215444 9.381286 8.253509 34 H 5.150176 6.028427 5.845083 4.704538 3.519389 35 H 6.802329 8.064111 8.377914 7.511608 6.139757 36 H 2.910037 4.235252 5.267262 5.288772 4.294027 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088084 8.706861 7.420464 6.425488 42 H 11.895124 12.900317 12.735459 11.527319 10.398117 43 H 10.990079 12.147995 12.254046 11.213277 9.952433 44 H 6.707659 7.877601 8.207152 7.446417 6.198560 45 H 5.309619 6.355451 6.568353 5.797428 4.631599 46 H 6.363194 7.338798 7.212702 6.061487 4.841793 47 H 6.749461 7.894711 8.044353 7.084325 5.783778 48 H 7.780926 8.868494 8.852810 7.736622 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140970 5.140132 5.716568 6.264154 6.259554 33 H 3.391188 4.303495 4.732753 4.444631 3.555359 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235021 8.256936 9.529088 9.938328 9.113065 37 H 8.325885 9.154308 10.513622 11.135340 10.472019 38 H 10.034657 10.647007 12.029410 12.830489 12.335095 39 H 8.102682 8.174866 9.471875 10.586622 10.537743 40 H 5.847134 6.099556 7.447757 8.446311 8.271511 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236260 4.262823 45 H 3.443816 4.433354 5.668931 6.124809 5.451845 46 H 3.360047 3.611987 4.716922 5.485409 5.324401 47 H 3.996065 4.611343 5.522888 5.913110 5.448198 48 H 2.664159 3.039033 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720947 0.000000 33 H 2.930128 4.152623 0.000000 34 H 4.416303 5.385345 5.244190 0.000000 35 H 2.803854 7.005389 4.399700 3.489750 0.000000 36 H 7.763244 9.346499 8.018280 5.252151 5.199633 37 H 9.097904 9.409828 9.050650 5.697517 6.828505 38 H 10.983874 10.346109 10.833146 7.058312 8.936542 39 H 9.378756 8.349671 9.753978 4.965079 8.038301 40 H 7.068462 7.169836 7.725714 2.692953 5.585121 41 H 3.358287 5.065737 5.002508 3.154102 4.414044 42 H 3.376724 6.948113 5.218361 6.904250 5.946840 43 H 2.129348 6.938547 3.783342 6.532513 4.530009 44 H 2.971427 5.153165 2.542293 3.533478 2.451456 45 H 4.131067 4.681264 3.705990 2.394664 3.255357 46 H 4.353231 7.438351 6.390432 2.554055 3.054014 47 H 4.500978 8.580173 6.691430 3.838815 2.508829 48 H 3.199623 7.596616 5.773575 3.653529 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303702 4.943408 4.291269 0.000000 40 H 4.768310 4.285667 4.942264 2.466166 0.000000 41 H 8.176544 8.845170 10.139068 7.350635 5.424793 42 H 10.993525 12.213359 13.901186 11.568692 9.467840 43 H 9.609598 11.098046 13.062249 11.487158 9.183565 44 H 5.522785 6.718509 8.684802 7.984401 5.778436 45 H 4.826085 5.501516 7.205766 6.319720 4.273476 46 H 5.800389 6.802818 8.359025 6.286868 3.970157 47 H 5.429818 6.937266 8.818647 7.498671 5.131805 48 H 6.718287 8.072717 9.857305 7.990334 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714969 0.000000 45 H 4.478133 7.181695 6.118547 1.767180 0.000000 46 H 3.372019 6.437117 6.187963 4.651481 4.331312 47 H 4.720725 6.816598 6.074777 4.767091 4.906076 48 H 3.316141 5.104180 4.705441 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972884587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574378467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 436. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000116 0.000005355 0.000002060 2 9 0.000002817 0.000004131 0.000001908 3 9 -0.000002521 -0.000002225 -0.000001186 4 8 -0.000000902 -0.000001186 -0.000000695 5 7 0.000004743 -0.000001082 0.000000159 6 7 0.000004405 -0.000003643 -0.000000861 7 7 0.000007028 -0.000002879 -0.000000171 8 7 -0.000001395 0.000001182 0.000000223 9 7 -0.000003568 -0.000007221 -0.000003208 10 6 0.000005903 -0.000004509 -0.000000823 11 6 0.000006052 -0.000000972 0.000000467 12 6 0.000003013 0.000000607 0.000000648 13 6 0.000000146 0.000000588 0.000000294 14 6 -0.000001013 0.000003138 0.000001021 15 6 -0.000003882 0.000003284 0.000000715 16 6 -0.000000898 0.000003062 0.000001089 17 6 -0.000000361 0.000003789 0.000001383 18 6 -0.000001042 0.000001641 0.000000476 19 6 -0.000003130 -0.000005725 -0.000002570 20 6 -0.000001590 -0.000000323 -0.000000330 21 6 -0.000000928 -0.000000098 -0.000000132 22 6 -0.000001445 -0.000001910 -0.000000873 23 6 -0.000002582 -0.000003918 -0.000001849 24 6 -0.000003277 -0.000004080 -0.000001970 25 6 -0.000002830 -0.000002276 -0.000001274 26 6 0.000000227 0.000000850 0.000000376 27 6 -0.000001145 -0.000000780 -0.000000435 28 6 -0.000001234 -0.000000623 -0.000000363 29 6 0.000000037 0.000001067 0.000000382 30 6 0.000001333 0.000002734 0.000001208 31 6 0.000001332 0.000002634 0.000001165 32 1 0.000006318 -0.000006399 -0.000001597 33 1 0.000006566 0.000000912 0.000001207 34 1 -0.000001311 -0.000001202 -0.000000517 35 1 -0.000000083 0.000004559 0.000001702 36 1 0.000000053 0.000004593 0.000001738 37 1 0.000000096 0.000001360 0.000000540 38 1 -0.000000849 -0.000001754 -0.000000756 39 1 -0.000004284 -0.000005614 -0.000002697 40 1 -0.000003363 -0.000002426 -0.000001369 41 1 -0.000002171 -0.000002107 -0.000001093 42 1 -0.000000096 0.000001126 0.000000400 43 1 0.000002389 0.000004054 0.000001848 44 1 0.000003864 0.000002255 0.000001356 45 1 0.000002974 0.000000076 0.000000426 46 1 -0.000004768 0.000001707 0.000000028 47 1 -0.000004731 0.000004853 0.000001209 48 1 -0.000004017 0.000003395 0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007221 RMS 0.000002681 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 0.000000040 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 37 DE= -5.68D-11 DEPred=-2.72D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00238 0.00322 0.00357 0.00680 Eigenvalues --- 0.00854 0.01131 0.01344 0.01685 0.01780 Eigenvalues --- 0.01834 0.01892 0.01942 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02244 Eigenvalues --- 0.02247 0.02257 0.02266 0.02275 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02324 0.02567 Eigenvalues --- 0.02613 0.02669 0.03462 0.03841 0.04706 Eigenvalues --- 0.04834 0.04968 0.05390 0.05453 0.05614 Eigenvalues --- 0.05698 0.05948 0.06017 0.06564 0.06932 Eigenvalues --- 0.07518 0.08286 0.08539 0.09625 0.12756 Eigenvalues --- 0.15548 0.15651 0.15723 0.15898 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16068 0.16076 0.16131 0.16506 0.17061 Eigenvalues --- 0.19126 0.19406 0.20677 0.22054 0.22244 Eigenvalues --- 0.22812 0.22962 0.23076 0.23619 0.24000 Eigenvalues --- 0.24209 0.24594 0.24884 0.24989 0.25051 Eigenvalues --- 0.25140 0.25654 0.25806 0.26239 0.26425 Eigenvalues --- 0.29493 0.29987 0.30490 0.31251 0.32761 Eigenvalues --- 0.33697 0.34287 0.34778 0.34958 0.35017 Eigenvalues --- 0.35091 0.35217 0.35359 0.35843 0.35949 Eigenvalues --- 0.35973 0.35993 0.36030 0.36081 0.36198 Eigenvalues --- 0.36392 0.36482 0.36582 0.36970 0.38473 Eigenvalues --- 0.39172 0.40153 0.41452 0.42294 0.42917 Eigenvalues --- 0.43283 0.43997 0.46113 0.46355 0.46807 Eigenvalues --- 0.47240 0.47599 0.47670 0.48007 0.48436 Eigenvalues --- 0.48855 0.49319 0.50236 0.52492 0.52761 Eigenvalues --- 0.53502 0.53970 0.54546 0.55872 0.60176 Eigenvalues --- 0.63768 0.67320 1.28809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.01783199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52212 0.47788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 -0.00000 0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 -0.00000 0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 -0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 -0.00000 0.00000 -0.00000 1.97149 A16 1.87822 0.00000 -0.00000 0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 -0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 0.00000 1.89598 A20 1.89853 -0.00000 -0.00000 0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 -0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 -0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 -0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 -0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 -0.00000 0.00000 1.87954 A30 1.91612 -0.00000 -0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 -0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 0.00000 1.92631 A35 1.92871 0.00000 -0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 -0.00000 0.00000 2.14660 A42 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 -0.00000 -0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 0.00000 2.08560 A47 2.20824 0.00000 -0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 -0.00000 0.00000 -0.00000 2.11564 A49 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 -0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 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-0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.045124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902442 8.102872 6.706422 2 9 0 -1.699276 11.030195 3.033318 3 9 0 2.320436 9.171559 -0.074986 4 8 0 1.177585 8.315603 4.491144 5 7 0 1.079835 11.286287 4.981159 6 7 0 2.365002 11.070281 5.328374 7 7 0 2.159985 13.023989 4.212444 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576365 4.014600 12.029185 10 6 0 2.968597 12.139601 4.846962 11 6 0 0.978610 12.447411 4.314606 12 6 0 0.046886 10.313643 5.240529 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261720 7.089068 3.486858 16 6 0 -1.427504 7.895020 5.824002 17 6 0 -2.170445 7.374841 8.072032 18 6 0 -0.877059 7.027928 7.795430 19 6 0 2.820370 4.524952 11.313521 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208785 6.272134 10.078870 22 6 0 0.686816 5.661130 10.934427 23 6 0 1.889665 5.153230 10.432867 24 6 0 2.180757 5.263830 9.070540 25 6 0 1.275254 5.874572 8.223251 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221021 9.172603 1.994431 28 6 0 1.316976 9.629084 0.693063 29 6 0 0.422669 10.534037 0.153055 30 6 0 -0.605852 11.000352 0.960015 31 6 0 -0.699049 10.542220 2.258825 32 1 0 4.029070 12.289099 4.964800 33 1 0 0.039478 12.822859 3.943757 34 1 0 0.993770 7.855469 5.327939 35 1 0 -2.085064 8.974373 4.124948 36 1 0 -2.727322 7.232083 8.981707 37 1 0 -1.126497 6.675041 10.482837 38 1 0 0.465389 5.580105 11.988532 39 1 0 3.109677 4.870385 8.684135 40 1 0 1.494082 5.955005 7.169070 41 1 0 1.937965 8.466339 2.381128 42 1 0 0.532956 10.865639 -0.868447 43 1 0 -1.330829 11.713254 0.596400 44 1 0 -0.907594 10.831382 5.208789 45 1 0 0.198771 9.920683 6.242959 46 1 0 -0.410920 6.452188 3.721433 47 1 0 -2.176943 6.517092 3.627398 48 1 0 -1.196979 7.386884 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848559 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647508 4.215518 4.784174 0.000000 5 N 5.382304 3.403400 5.619232 3.012413 0.000000 6 N 6.200847 4.667681 5.727428 3.114349 1.348655 7 N 7.487689 4.501050 5.766196 4.817850 2.185693 8 N 2.551119 5.225412 7.391480 2.794644 4.523120 9 N 9.328490 12.568874 13.216752 9.004156 10.429993 10 C 7.363551 5.129242 5.784026 4.237604 2.076915 11 C 6.297489 3.289571 5.639169 4.140361 1.342665 12 C 3.966723 2.904188 5.893054 2.414999 1.442322 13 C 3.993445 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753046 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956330 4.300910 17 C 1.711941 6.242776 9.474709 4.991703 5.951237 18 C 2.538429 6.274703 8.761426 4.098534 5.466551 19 C 8.171747 11.458933 12.310117 7.975751 9.425705 20 C 3.975516 7.546837 9.489561 4.772256 6.241995 21 C 4.688368 8.631368 10.858380 6.109048 7.265599 22 C 6.059778 9.846208 11.670433 6.985912 8.199893 23 C 6.749153 10.108043 11.258220 6.768436 8.245685 24 C 6.283958 9.206175 9.946381 5.593794 7.362407 25 C 4.971845 7.897068 8.990177 4.460582 6.311577 26 C 5.203823 2.363852 3.615359 2.349413 2.870368 27 C 6.352175 3.613595 2.343332 2.640059 3.661712 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740384 3.611749 2.347312 4.930554 4.930348 30 C 6.833075 2.344152 3.602621 4.780941 4.369543 31 C 5.530505 1.355880 4.054957 3.669173 3.336041 32 H 8.282730 6.174901 6.167489 4.913653 3.115106 33 H 6.210112 2.658159 5.889403 4.680842 2.125935 34 H 4.140277 4.753595 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011811 36 H 2.442512 7.132031 10.548228 6.048757 6.850941 37 H 4.410668 8.648166 11.383390 6.625754 7.509990 38 H 6.753320 10.704444 12.722744 8.012552 9.057667 39 H 7.106750 9.643703 9.790057 5.760528 7.680891 40 H 4.914957 7.284198 7.969029 3.583836 5.777640 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890154 43 H 7.268919 2.557516 4.499190 5.745015 5.021924 44 H 3.696903 2.323567 6.410419 3.345464 2.051494 45 H 3.624467 3.890424 6.706645 2.569672 2.057495 46 H 4.224051 4.805363 5.409999 2.566733 5.213231 47 H 3.538564 4.577029 6.401583 3.903019 5.931652 48 H 4.648395 3.725026 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687456 0.000000 9 N 9.805657 12.011522 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861369 0.000000 11 C 2.201430 1.318532 5.760400 11.720723 2.082834 12 C 2.440057 3.587216 3.289153 9.910652 3.467768 13 C 3.199079 4.419371 2.954253 9.961467 4.224325 14 C 4.643878 5.818384 2.463369 10.008403 5.715314 15 C 5.691604 6.888964 3.133190 10.287408 6.727061 16 C 4.971020 6.463243 1.301480 8.865702 6.188439 17 C 6.461751 8.097031 2.300805 7.744424 7.714517 18 C 5.739159 7.616704 1.376340 6.843816 7.043560 19 C 8.880917 11.094819 6.465149 1.159381 9.991057 20 C 6.218571 8.288063 2.455724 5.377842 7.513923 21 C 7.225913 9.252760 3.729503 4.819497 8.479138 22 C 7.968881 10.078044 4.867717 3.501293 9.177926 23 C 7.829003 10.035715 5.070849 2.586439 9.009761 24 C 6.910327 9.155413 4.228682 3.501697 8.107744 25 C 6.046756 8.245209 2.849258 4.820761 7.315553 26 C 3.623597 4.165871 4.410381 11.311540 4.260278 27 C 4.003130 4.542512 5.168120 11.526010 4.471469 28 C 4.966036 4.962064 6.510771 12.850484 5.126931 29 C 5.553750 5.069198 7.179011 13.910116 5.576051 30 C 5.283316 4.724750 6.658580 13.741113 5.402123 31 C 4.369140 4.260267 5.336463 12.503957 4.764631 32 H 2.094474 2.144663 6.881640 10.889344 1.077422 33 H 3.224400 2.146904 6.089144 12.468727 3.140440 34 H 3.495039 5.414609 1.963202 8.144247 4.741842 35 H 5.064006 5.867494 3.314918 10.914582 6.006618 36 H 7.349175 8.954206 3.340512 7.705569 8.580405 37 H 7.620839 9.509360 4.075696 5.620147 8.854055 38 H 8.837888 10.897275 5.825663 3.482906 10.014742 39 H 7.089033 9.347684 4.861877 3.484182 8.221028 40 H 5.505699 7.691268 2.492031 5.632210 6.768723 41 H 3.955899 4.916827 4.920315 10.751155 4.542620 42 H 6.465204 5.755098 8.247496 14.918042 6.342021 43 H 6.038556 5.194188 7.413558 14.630735 6.060868 44 H 3.283482 3.900034 3.763840 10.634482 4.106971 45 H 2.617365 4.195219 2.695279 8.931426 3.813705 46 H 5.622703 7.073840 2.924816 9.532000 6.710784 47 H 6.652377 7.841615 3.442812 10.485850 7.718583 48 H 5.881070 6.795665 4.132940 11.228249 6.762010 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438657 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054485 4.644408 4.772420 3.903910 4.683083 18 C 6.703017 4.263463 4.238715 3.656582 4.326141 19 C 10.730435 8.836424 8.881912 8.881637 9.192105 20 C 7.544259 5.242700 5.250234 4.912801 5.438267 21 C 8.530574 6.309414 6.508923 6.131033 6.725375 22 C 9.484765 7.380776 7.568030 7.321332 7.829564 23 C 9.563901 7.548912 7.585636 7.508454 7.869290 24 C 8.698729 6.687525 6.542274 6.558381 6.808791 25 C 7.652954 5.487337 5.288067 5.200207 5.508598 26 C 3.288782 2.527655 1.516856 2.516161 3.004353 27 C 4.020739 3.635617 2.525752 3.555135 3.568257 28 C 4.601416 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072474 5.081262 30 C 3.982183 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119499 6.636147 7.564198 33 H 1.077247 2.824506 3.701129 4.708875 5.897307 34 H 4.702447 2.635688 1.919557 2.480672 3.010678 35 H 4.635090 2.753793 2.157521 1.089632 2.153933 36 H 7.919306 5.584681 5.822187 4.936930 5.688743 37 H 8.706250 6.488301 6.815133 6.306691 7.009523 38 H 10.310791 8.253307 8.534860 8.253693 8.805585 39 H 9.002530 7.132192 6.871174 7.025579 7.144463 40 H 7.110908 4.981102 4.553586 4.566513 4.737006 41 H 4.528536 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037552 43 H 4.438193 5.042315 4.676273 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846153 4.212739 46 H 6.182665 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192047 5.723102 10.259295 6.735350 27 C 4.828303 7.188270 6.530939 10.535844 7.363988 28 C 6.071712 8.467166 7.875495 11.878825 8.740174 29 C 6.522820 8.911507 8.508113 12.900158 9.518453 30 C 5.828942 8.134683 7.910538 12.683252 9.047373 31 C 4.499867 6.781643 6.560178 11.427219 7.714893 32 H 7.058354 8.499342 7.730620 10.101940 8.036090 33 H 5.474573 7.183823 7.018308 11.441243 8.011369 34 H 2.471884 4.215840 3.205205 7.089146 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103295 6.269614 9.803102 6.921679 42 H 7.580029 9.971269 9.580132 13.922532 10.586926 43 H 6.474262 8.684000 8.601408 13.555840 9.809054 44 H 3.044834 4.662685 4.599773 9.536064 5.744257 45 H 2.631275 3.929377 3.454795 7.854762 4.314309 46 H 2.745179 4.782774 4.140799 8.473209 5.014654 47 H 2.699150 4.526649 4.395810 9.381804 5.560738 48 H 3.427842 5.713704 5.375102 10.150655 6.475179 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015675 9.054213 9.000452 7.886271 6.675571 27 C 8.707193 9.619737 9.370680 8.140694 7.048272 28 C 10.084167 11.001240 10.734292 9.485973 8.414383 29 C 10.820552 11.834398 11.695285 10.506545 9.357648 30 C 10.279456 11.387150 11.408390 10.317630 9.086626 31 C 8.923402 10.050459 10.127074 9.085931 7.826825 32 H 8.961975 9.525601 9.241073 8.344325 7.703710 33 H 8.978488 10.028902 10.215427 9.381252 8.253478 34 H 5.150188 6.028437 5.845084 4.704528 3.519377 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910033 4.235251 5.267263 5.288776 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287237 9.088096 8.706866 7.420461 6.425484 42 H 11.895134 12.900326 12.735461 11.527313 10.398111 43 H 10.990086 12.147999 12.254043 11.213266 9.952423 44 H 6.707664 7.877600 8.207134 7.446386 6.198530 45 H 5.309635 6.355458 6.568337 5.797392 4.631564 46 H 6.363198 7.338806 7.212720 6.061512 4.841817 47 H 6.749455 7.894711 8.044366 7.084350 5.783802 48 H 7.780928 8.868500 8.852823 7.736641 6.467094 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140954 5.140114 5.716543 6.264124 6.259527 33 H 3.391206 4.303520 4.732780 4.444655 3.555376 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235026 8.256939 9.529091 9.938331 9.113069 37 H 8.325902 9.154326 10.513639 11.135356 10.472035 38 H 10.034669 10.647021 12.029424 12.830502 12.335105 39 H 8.102665 8.174854 9.471865 10.586609 10.537727 40 H 5.847114 6.099539 7.447744 8.446297 8.271494 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720926 0.000000 33 H 2.930142 4.152623 0.000000 34 H 4.416303 5.385350 5.244197 0.000000 35 H 2.803854 7.005383 4.399699 3.489750 0.000000 36 H 7.763249 9.346539 8.018285 5.252157 5.199633 37 H 9.097920 9.409902 9.050675 5.697536 6.828508 38 H 10.983884 10.346170 10.833157 7.058326 8.936544 39 H 9.378738 8.349614 9.753930 4.965062 8.038298 40 H 7.068442 7.169778 7.725667 2.692924 5.585119 41 H 3.358287 5.065725 5.002533 3.154102 4.414042 42 H 3.376724 6.948080 5.218385 6.904250 5.946839 43 H 2.129348 6.938518 3.783354 6.532513 4.530009 44 H 2.971429 5.153166 2.542288 3.533474 2.451455 45 H 4.131067 4.681269 3.705986 2.394660 3.255362 46 H 4.353230 7.438346 6.390441 2.554058 3.054014 47 H 4.500980 8.580169 6.691435 3.838817 2.508830 48 H 3.199624 7.596607 5.773586 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264139 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303707 4.943408 4.291270 0.000000 40 H 4.768316 4.285667 4.942264 2.466165 0.000000 41 H 8.176548 8.845189 10.139085 7.350625 5.424778 42 H 10.993528 12.213375 13.901199 11.568681 9.467828 43 H 9.609602 11.098061 13.062258 11.487141 9.183547 44 H 5.522796 6.718532 8.684809 7.984358 5.778391 45 H 4.826109 5.501553 7.205783 6.319669 4.273420 46 H 5.800383 6.802815 8.359029 6.286900 3.970192 47 H 5.429803 6.937249 8.818641 7.498705 5.131843 48 H 6.718279 8.072713 9.857308 7.990358 5.624805 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245730 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187962 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767090 4.906079 48 H 3.316141 5.104180 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972455265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573949143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000002 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1364 31. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000101 0.000005414 0.000002044 2 9 0.000002802 0.000004140 0.000001925 3 9 -0.000002518 -0.000002220 -0.000001191 4 8 -0.000001019 -0.000001273 -0.000000601 5 7 0.000004472 -0.000001252 0.000000149 6 7 0.000004369 -0.000003533 -0.000000752 7 7 0.000007149 -0.000002925 -0.000000187 8 7 -0.000001417 0.000001177 0.000000278 9 7 -0.000003538 -0.000007255 -0.000003181 10 6 0.000005974 -0.000004435 -0.000000921 11 6 0.000006145 -0.000000907 0.000000505 12 6 0.000002993 0.000000558 0.000000601 13 6 0.000000279 0.000000841 0.000000310 14 6 -0.000001062 0.000003043 0.000001016 15 6 -0.000003838 0.000003256 0.000000719 16 6 -0.000000898 0.000003031 0.000001004 17 6 -0.000000230 0.000003794 0.000001396 18 6 -0.000001096 0.000001577 0.000000513 19 6 -0.000003193 -0.000005694 -0.000002631 20 6 -0.000001612 -0.000000272 -0.000000347 21 6 -0.000000853 -0.000000124 -0.000000159 22 6 -0.000001366 -0.000001892 -0.000000904 23 6 -0.000002647 -0.000003882 -0.000001802 24 6 -0.000003344 -0.000004097 -0.000001976 25 6 -0.000002829 -0.000002307 -0.000001219 26 6 0.000000144 0.000000893 0.000000335 27 6 -0.000001196 -0.000000741 -0.000000407 28 6 -0.000001262 -0.000000597 -0.000000398 29 6 0.000000010 0.000001075 0.000000403 30 6 0.000001360 0.000002685 0.000001238 31 6 0.000001485 0.000002507 0.000001159 32 1 0.000006289 -0.000006388 -0.000001583 33 1 0.000006561 0.000000873 0.000001190 34 1 -0.000001253 -0.000001129 -0.000000601 35 1 -0.000000095 0.000004561 0.000001721 36 1 0.000000070 0.000004573 0.000001738 37 1 0.000000085 0.000001420 0.000000549 38 1 -0.000000828 -0.000001735 -0.000000788 39 1 -0.000004292 -0.000005641 -0.000002697 40 1 -0.000003383 -0.000002447 -0.000001375 41 1 -0.000002140 -0.000002112 -0.000001082 42 1 -0.000000090 0.000001117 0.000000415 43 1 0.000002371 0.000004063 0.000001841 44 1 0.000003925 0.000002233 0.000001370 45 1 0.000002983 0.000000067 0.000000397 46 1 -0.000004808 0.000001720 0.000000015 47 1 -0.000004750 0.000004846 0.000001206 48 1 -0.000004009 0.000003393 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007255 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 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 38 DE= 3.64D-12 DEPred=-2.05D-11 R=-1.78D-01 Trust test=-1.78D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00236 0.00287 0.00351 0.00680 Eigenvalues --- 0.00850 0.01126 0.01337 0.01685 0.01777 Eigenvalues --- 0.01832 0.01885 0.01942 0.02111 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02242 Eigenvalues --- 0.02248 0.02257 0.02266 0.02275 0.02282 Eigenvalues --- 0.02297 0.02311 0.02316 0.02324 0.02568 Eigenvalues --- 0.02598 0.02666 0.03461 0.03817 0.04704 Eigenvalues --- 0.04832 0.04970 0.05389 0.05446 0.05613 Eigenvalues --- 0.05697 0.05932 0.06002 0.06552 0.06870 Eigenvalues --- 0.07504 0.08242 0.08506 0.09621 0.12745 Eigenvalues --- 0.15503 0.15607 0.15719 0.15898 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16061 0.16076 0.16133 0.16499 0.17065 Eigenvalues --- 0.19125 0.19400 0.20673 0.22055 0.22247 Eigenvalues --- 0.22779 0.22957 0.23075 0.23613 0.24007 Eigenvalues --- 0.24220 0.24600 0.24882 0.24987 0.25053 Eigenvalues --- 0.25146 0.25661 0.25796 0.26196 0.26415 Eigenvalues --- 0.29449 0.29987 0.30456 0.31243 0.32746 Eigenvalues --- 0.33689 0.34292 0.34770 0.34956 0.35016 Eigenvalues --- 0.35088 0.35196 0.35356 0.35841 0.35949 Eigenvalues --- 0.35972 0.35993 0.36030 0.36078 0.36189 Eigenvalues --- 0.36392 0.36483 0.36581 0.36983 0.38479 Eigenvalues --- 0.39172 0.40161 0.41435 0.42295 0.42917 Eigenvalues --- 0.43260 0.43982 0.46109 0.46352 0.46800 Eigenvalues --- 0.47229 0.47597 0.47631 0.48004 0.48412 Eigenvalues --- 0.48856 0.49309 0.50230 0.52442 0.52735 Eigenvalues --- 0.53458 0.53955 0.54544 0.55873 0.60166 Eigenvalues --- 0.63719 0.67399 1.28780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-9.06286535D-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= 2.13492822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -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 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.758555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102889 6.706427 2 9 0 -1.699285 11.030184 3.033307 3 9 0 2.320450 9.171566 -0.074978 4 8 0 1.177588 8.315614 4.491151 5 7 0 1.079822 11.286295 4.981163 6 7 0 2.364985 11.070298 5.328397 7 7 0 2.159975 13.023995 4.212448 8 7 0 -0.480228 7.326215 6.511738 9 7 0 3.576360 4.014573 12.029172 10 6 0 2.968582 12.139616 4.846985 11 6 0 0.978601 12.447413 4.314599 12 6 0 0.046874 10.313648 5.240527 13 6 0 0.063547 9.133608 4.239016 14 6 0 -1.257824 8.318814 4.395544 15 6 0 -1.261707 7.089062 3.486860 16 6 0 -1.427502 7.895020 5.824001 17 6 0 -2.170436 7.374859 8.072038 18 6 0 -0.877055 7.027934 7.795431 19 6 0 2.820366 4.524932 11.313510 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208765 6.272165 10.078874 22 6 0 0.686834 5.661154 10.934428 23 6 0 1.889664 5.153217 10.432860 24 6 0 2.180739 5.263788 9.070526 25 6 0 1.275238 5.874537 8.223241 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221027 9.172608 1.994436 28 6 0 1.316984 9.629087 0.693067 29 6 0 0.422672 10.534033 0.153053 30 6 0 -0.605854 11.000343 0.960008 31 6 0 -0.699052 10.542214 2.258819 32 1 0 4.029053 12.289120 4.964836 33 1 0 0.039472 12.822853 3.943734 34 1 0 0.993772 7.855477 5.327944 35 1 0 -2.085064 8.974364 4.124942 36 1 0 -2.727310 7.232108 8.981716 37 1 0 -1.126462 6.675101 10.482847 38 1 0 0.465421 5.580153 11.988538 39 1 0 3.109643 4.870314 8.684115 40 1 0 1.494052 5.954946 7.169054 41 1 0 1.937975 8.466350 2.381137 42 1 0 0.532961 10.865632 -0.868449 43 1 0 -1.330835 11.713239 0.596389 44 1 0 -0.907607 10.831384 5.208780 45 1 0 0.198754 9.920691 6.242959 46 1 0 -0.410905 6.452186 3.721440 47 1 0 -2.176928 6.517082 3.627397 48 1 0 -1.196963 7.386875 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848550 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382283 3.403406 5.619234 3.012410 0.000000 6 N 6.200822 4.667691 5.727445 3.114351 1.348655 7 N 7.487670 4.501060 5.766193 4.817843 2.185693 8 N 2.551119 5.225416 7.391478 2.794645 4.523124 9 N 9.328489 12.568883 13.216744 9.004156 10.430008 10 C 7.363527 5.129254 5.784039 4.237602 2.076915 11 C 6.297473 3.289578 5.639159 4.140353 1.342665 12 C 3.966704 2.904189 5.893054 2.414999 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753058 3.991194 5.464006 2.909156 5.033137 16 C 1.731274 4.206078 7.104552 2.956329 4.300906 17 C 1.711941 6.242771 9.474707 4.991697 5.951220 18 C 2.538429 6.274703 8.761423 4.098530 5.466545 19 C 8.171746 11.458941 12.310109 7.975750 9.425717 20 C 3.975516 7.546841 9.489556 4.772253 6.241996 21 C 4.688369 8.631362 10.858369 6.109036 7.265578 22 C 6.059778 9.846206 11.670421 6.985902 8.199879 23 C 6.749153 10.108050 11.258213 6.768435 8.245694 24 C 6.283956 9.206190 9.946381 5.593804 7.362438 25 C 4.971843 7.897082 8.990178 4.460593 6.311607 26 C 5.203818 2.363852 3.615359 2.349413 2.870371 27 C 6.352173 3.613594 2.343332 2.640059 3.661714 28 C 7.502884 4.066654 1.343935 4.021204 4.603298 29 C 7.740381 3.611749 2.347312 4.930554 4.930354 30 C 6.833070 2.344152 3.602620 4.780941 4.369549 31 C 5.530499 1.355880 4.054957 3.669173 3.336047 32 H 8.282704 6.174915 6.167511 4.913653 3.115106 33 H 6.210100 2.658160 5.889380 4.680831 2.125935 34 H 4.140272 4.753596 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132025 10.548226 6.048751 6.850920 37 H 4.410669 8.648151 11.383374 6.625734 7.509948 38 H 6.753321 10.704437 12.722728 8.012537 9.057641 39 H 7.106748 9.643725 9.790062 5.760546 7.680940 40 H 4.914954 7.284219 7.969039 3.583862 5.777692 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890159 43 H 7.268914 2.557516 4.499190 5.745015 5.021931 44 H 3.696887 2.323566 6.410417 3.345464 2.051494 45 H 3.624441 3.890423 6.706647 2.569673 2.057495 46 H 4.224060 4.805363 5.410002 2.566734 5.213231 47 H 3.538583 4.577028 6.401584 3.903020 5.931652 48 H 4.648406 3.725026 4.678877 3.271171 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687459 0.000000 9 N 9.805665 12.011536 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861378 0.000000 11 C 2.201429 1.318532 5.760406 11.720741 2.082834 12 C 2.440057 3.587216 3.289160 9.910667 3.467768 13 C 3.199084 4.419369 2.954256 9.961471 4.224327 14 C 4.643881 5.818385 2.463368 10.008401 5.715316 15 C 5.691608 6.888964 3.133183 10.287393 6.727064 16 C 4.971014 6.463241 1.301480 8.865701 6.188434 17 C 6.461725 8.097014 2.300805 7.744424 7.714492 18 C 5.739146 7.616697 1.376340 6.843815 7.043548 19 C 8.880922 11.094831 6.465147 1.159381 9.991063 20 C 6.218563 8.288061 2.455723 5.377841 7.513915 21 C 7.225878 9.252735 3.729501 4.819497 8.479103 22 C 7.968853 10.078025 4.867715 3.501293 9.177898 23 C 7.829005 10.035723 5.070848 2.586439 9.009763 24 C 6.910358 9.155445 4.228682 3.501696 8.107775 25 C 6.046785 8.245239 2.849258 4.820761 7.315582 26 C 3.623609 4.165872 4.410382 11.311541 4.260287 27 C 4.003144 4.542508 5.168119 11.526007 4.471478 28 C 4.966053 4.962064 6.510770 12.850479 5.126945 29 C 5.553768 5.069203 7.179011 13.910114 5.576069 30 C 5.283333 4.724759 6.658581 13.741116 5.402141 31 C 4.369154 4.260275 5.336464 12.503961 4.764645 32 H 2.094474 2.144663 6.881639 10.889348 1.077422 33 H 3.224400 2.146904 6.089151 12.468748 3.140440 34 H 3.495040 5.414604 1.963202 8.144247 4.741840 35 H 5.064009 5.867498 3.314919 10.914582 6.006622 36 H 7.349144 8.954185 3.340512 7.705568 8.580375 37 H 7.620782 9.509312 4.075693 5.620148 8.853996 38 H 8.837846 10.897242 5.825661 3.482906 10.014698 39 H 7.089088 9.347738 4.861878 3.484181 8.221084 40 H 5.505758 7.691321 2.492032 5.632210 6.768780 41 H 3.955910 4.916820 4.920313 10.751148 4.542625 42 H 6.465223 5.755104 8.247496 14.918039 6.342040 43 H 6.038573 5.194200 7.413559 14.630739 6.060887 44 H 3.283481 3.900036 3.763850 10.634501 4.106971 45 H 2.617361 4.195219 2.695286 8.931445 3.813702 46 H 5.622707 7.073838 2.924807 9.531980 6.710786 47 H 6.652380 7.841615 3.442805 10.485832 7.718586 48 H 5.881077 6.795666 4.132933 11.228233 6.762015 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438653 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503898 1.499627 2.477758 17 C 7.054473 4.644395 4.772414 3.903911 4.683089 18 C 6.703015 4.263462 4.238713 3.656581 4.326139 19 C 10.730450 8.836437 8.881915 8.881634 9.192091 20 C 7.544262 5.242704 5.250234 4.912800 5.438260 21 C 8.530557 6.309402 6.508914 6.131031 6.725374 22 C 9.484755 7.380770 7.568023 7.321329 7.829560 23 C 9.563913 7.548923 7.585638 7.508452 7.869278 24 C 8.698761 6.687553 6.542286 6.558380 6.808773 25 C 7.652985 5.487365 5.288080 5.200207 5.508581 26 C 3.288778 2.527655 1.516856 2.516161 3.004354 27 C 4.020730 3.635617 2.525752 3.555136 3.568258 28 C 4.601408 4.770869 3.793463 4.696253 4.572380 29 C 4.613951 5.106092 4.334196 5.072474 5.081263 30 C 3.982184 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119503 6.636150 7.564203 33 H 1.077247 2.824506 3.701121 4.708872 5.897301 34 H 4.702443 2.635690 1.919558 2.480672 3.010675 35 H 4.635093 2.753793 2.157522 1.089632 2.153933 36 H 7.919290 5.584665 5.822180 4.936931 5.688751 37 H 8.706214 6.488271 6.815115 6.306687 7.009528 38 H 10.310769 8.253292 8.534849 8.253690 8.805584 39 H 9.002580 7.132233 6.871193 7.025579 7.144439 40 H 7.110958 4.981147 4.553610 4.566514 4.736980 41 H 4.528524 3.894212 2.722211 3.780573 3.654793 42 H 5.437335 6.153093 5.413544 6.115784 6.037552 43 H 4.438197 5.042316 4.676272 5.095197 5.453679 44 H 2.639865 1.086321 2.183122 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846150 4.212737 46 H 6.182662 4.174695 2.771825 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818007 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496379 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828303 7.188266 6.530936 10.535840 7.363985 28 C 6.071711 8.467164 7.875493 11.878821 8.740171 29 C 6.522820 8.911504 8.508112 12.900156 9.518451 30 C 5.828941 8.134680 7.910537 12.683254 9.047373 31 C 4.499866 6.781638 6.560177 11.427223 7.714894 32 H 7.058348 8.499314 7.730605 10.101941 8.036078 33 H 5.474573 7.183817 7.018311 11.441262 8.011377 34 H 2.471883 4.215834 3.205201 7.089146 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718740 2.721929 4.570632 2.155747 38 H 6.851517 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848316 7.103291 6.269611 9.803096 6.921674 42 H 7.580029 9.971267 9.580130 13.922530 10.586924 43 H 6.474261 8.683996 8.601407 13.555844 9.809054 44 H 3.044835 4.662677 4.599776 9.536082 5.744266 45 H 2.631269 3.929358 3.454791 7.854779 4.314314 46 H 2.745178 4.782779 4.140795 8.473190 5.014644 47 H 2.699152 4.526660 4.395810 9.381788 5.560732 48 H 3.427843 5.713710 5.375100 10.150640 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015666 9.054206 9.000452 7.886280 6.675581 27 C 8.707182 9.619727 9.370676 8.140699 7.048278 28 C 10.084157 11.001230 10.734288 9.485976 8.414387 29 C 10.820543 11.834389 11.695283 10.506550 9.357654 30 C 10.279449 11.387143 11.408391 10.317639 9.086635 31 C 8.923394 10.050454 10.127076 9.085942 7.826836 32 H 8.961933 9.525565 9.241070 8.344355 7.703738 33 H 8.978479 10.028899 10.215443 9.381284 8.253508 34 H 5.150176 6.028427 5.845083 4.704537 3.519388 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267262 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088084 8.706860 7.420463 6.425488 42 H 11.895125 12.900317 12.735458 11.527318 10.398117 43 H 10.990080 12.147995 12.254046 11.213276 9.952433 44 H 6.707659 7.877600 8.207150 7.446415 6.198558 45 H 5.309620 6.355451 6.568352 5.797426 4.631598 46 H 6.363194 7.338798 7.212703 6.061487 4.841794 47 H 6.749459 7.894710 8.044352 7.084325 5.783778 48 H 7.780926 8.868495 8.852811 7.736623 6.467077 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140967 5.140129 5.716564 6.264149 6.259549 33 H 3.391192 4.303501 4.732759 4.444637 3.555363 34 H 3.181807 3.591484 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235021 8.256936 9.529088 9.938328 9.113065 37 H 8.325885 9.154309 10.513622 11.135340 10.472020 38 H 10.034657 10.647007 12.029410 12.830489 12.335095 39 H 8.102680 8.174865 9.471874 10.586621 10.537742 40 H 5.847133 6.099555 7.447757 8.446310 8.271510 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196978 5.175518 5.236261 4.262823 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360046 3.611986 4.716921 5.485408 5.324400 47 H 3.996065 4.611343 5.522888 5.913111 5.448198 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720943 0.000000 33 H 2.930131 4.152623 0.000000 34 H 4.416303 5.385348 5.244192 0.000000 35 H 2.803854 7.005388 4.399700 3.489749 0.000000 36 H 7.763245 9.346504 8.018277 5.252151 5.199633 37 H 9.097905 9.409834 9.050649 5.697517 6.828505 38 H 10.983874 10.346116 10.833145 7.058313 8.936542 39 H 9.378755 8.349673 9.753976 4.965078 8.038300 40 H 7.068461 7.169837 7.725713 2.692951 5.585121 41 H 3.358287 5.065736 5.002513 3.154101 4.414043 42 H 3.376724 6.948107 5.218366 6.904250 5.946840 43 H 2.129348 6.938542 3.783345 6.532513 4.530009 44 H 2.971427 5.153165 2.542292 3.533478 2.451456 45 H 4.131067 4.681265 3.705989 2.394664 3.255358 46 H 4.353231 7.438350 6.390434 2.554055 3.054014 47 H 4.500979 8.580173 6.691431 3.838814 2.508829 48 H 3.199624 7.596615 5.773577 3.653529 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303702 4.943408 4.291269 0.000000 40 H 4.768310 4.285667 4.942264 2.466166 0.000000 41 H 8.176545 8.845171 10.139069 7.350634 5.424792 42 H 10.993526 12.213360 13.901186 11.568691 9.467840 43 H 9.609598 11.098047 13.062249 11.487157 9.183564 44 H 5.522785 6.718510 8.684801 7.984399 5.778433 45 H 4.826087 5.501518 7.205766 6.319718 4.273474 46 H 5.800389 6.802818 8.359025 6.286869 3.970158 47 H 5.429817 6.937265 8.818646 7.498672 5.131805 48 H 6.718287 8.072717 9.857305 7.990335 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372018 6.437116 6.187963 4.651480 4.331312 47 H 4.720724 6.816599 6.074778 4.767091 4.906076 48 H 3.316142 5.104181 4.705441 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972927976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574421858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2538. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000039 0.000005387 0.000002071 2 9 0.000002789 0.000004151 0.000001947 3 9 -0.000002578 -0.000002205 -0.000001141 4 8 -0.000000938 -0.000001239 -0.000000663 5 7 0.000004696 -0.000001147 0.000000167 6 7 0.000004471 -0.000003574 -0.000000793 7 7 0.000007057 -0.000002882 -0.000000119 8 7 -0.000001416 0.000001219 0.000000244 9 7 -0.000003527 -0.000007247 -0.000003169 10 6 0.000005881 -0.000004578 -0.000000909 11 6 0.000006082 -0.000000857 0.000000414 12 6 0.000002970 0.000000563 0.000000629 13 6 0.000000189 0.000000644 0.000000388 14 6 -0.000001047 0.000003079 0.000001000 15 6 -0.000003844 0.000003272 0.000000730 16 6 -0.000000776 0.000002993 0.000001138 17 6 -0.000000354 0.000003799 0.000001404 18 6 -0.000001050 0.000001641 0.000000342 19 6 -0.000003371 -0.000005577 -0.000002796 20 6 -0.000001583 -0.000000313 -0.000000332 21 6 -0.000000921 -0.000000127 -0.000000072 22 6 -0.000001271 -0.000001984 -0.000000932 23 6 -0.000002494 -0.000003963 -0.000001767 24 6 -0.000003335 -0.000004081 -0.000001802 25 6 -0.000002750 -0.000002315 -0.000001259 26 6 0.000000252 0.000000812 0.000000415 27 6 -0.000001070 -0.000000801 -0.000000530 28 6 -0.000001236 -0.000000611 -0.000000410 29 6 0.000000042 0.000001043 0.000000427 30 6 0.000001393 0.000002724 0.000001119 31 6 0.000001274 0.000002691 0.000001134 32 1 0.000006306 -0.000006397 -0.000001597 33 1 0.000006547 0.000000901 0.000001204 34 1 -0.000001302 -0.000001153 -0.000000555 35 1 -0.000000105 0.000004585 0.000001696 36 1 0.000000051 0.000004578 0.000001747 37 1 0.000000065 0.000001369 0.000000534 38 1 -0.000000870 -0.000001756 -0.000000788 39 1 -0.000004305 -0.000005584 -0.000002703 40 1 -0.000003376 -0.000002407 -0.000001368 41 1 -0.000002172 -0.000002108 -0.000001079 42 1 -0.000000098 0.000001121 0.000000422 43 1 0.000002385 0.000004056 0.000001863 44 1 0.000003868 0.000002252 0.000001354 45 1 0.000002980 0.000000056 0.000000431 46 1 -0.000004790 0.000001718 0.000000022 47 1 -0.000004747 0.000004851 0.000001209 48 1 -0.000004014 0.000003404 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007247 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000057 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 39 DE= 7.87D-11 DEPred=-5.76D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00141 0.00238 0.00327 0.00380 0.00680 Eigenvalues --- 0.00854 0.01137 0.01348 0.01685 0.01783 Eigenvalues --- 0.01834 0.01893 0.01942 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02243 Eigenvalues --- 0.02248 0.02257 0.02268 0.02275 0.02282 Eigenvalues --- 0.02298 0.02311 0.02316 0.02324 0.02569 Eigenvalues --- 0.02612 0.02669 0.03461 0.03844 0.04708 Eigenvalues --- 0.04840 0.04969 0.05390 0.05453 0.05613 Eigenvalues --- 0.05698 0.05948 0.06017 0.06563 0.06932 Eigenvalues --- 0.07526 0.08290 0.08529 0.09625 0.12757 Eigenvalues --- 0.15541 0.15602 0.15725 0.15897 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16068 0.16076 0.16134 0.16509 0.17066 Eigenvalues --- 0.19126 0.19415 0.20710 0.22055 0.22244 Eigenvalues --- 0.22813 0.22959 0.23079 0.23619 0.24001 Eigenvalues --- 0.24222 0.24597 0.24884 0.24989 0.25046 Eigenvalues --- 0.25147 0.25662 0.25809 0.26253 0.26439 Eigenvalues --- 0.29505 0.29988 0.30507 0.31289 0.32757 Eigenvalues --- 0.33706 0.34271 0.34787 0.34958 0.35016 Eigenvalues --- 0.35090 0.35214 0.35360 0.35843 0.35949 Eigenvalues --- 0.35970 0.35993 0.36031 0.36084 0.36194 Eigenvalues --- 0.36393 0.36483 0.36582 0.36977 0.38476 Eigenvalues --- 0.39164 0.40185 0.41475 0.42300 0.42916 Eigenvalues --- 0.43277 0.44030 0.46112 0.46354 0.46825 Eigenvalues --- 0.47243 0.47602 0.47647 0.48011 0.48428 Eigenvalues --- 0.48853 0.49335 0.50262 0.52462 0.52769 Eigenvalues --- 0.53504 0.53948 0.54546 0.55857 0.60177 Eigenvalues --- 0.63734 0.67334 1.28840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.76229232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26119 0.73881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 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0.00094 D98 -3.13371 -0.00000 -0.00000 0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 -0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 -0.00000 0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 -0.00000 0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 0.00000 -3.13688 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=-2.222700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902440 8.102876 6.706423 2 9 0 -1.699278 11.030192 3.033315 3 9 0 2.320439 9.171560 -0.074984 4 8 0 1.177586 8.315606 4.491146 5 7 0 1.079832 11.286289 4.981160 6 7 0 2.364998 11.070286 5.328381 7 7 0 2.159983 13.023990 4.212445 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576364 4.014593 12.029181 10 6 0 2.968594 12.139605 4.846968 11 6 0 0.978609 12.447411 4.314604 12 6 0 0.046883 10.313645 5.240528 13 6 0 0.063548 9.133606 4.239016 14 6 0 -1.257825 8.318817 4.395546 15 6 0 -1.261716 7.089066 3.486859 16 6 0 -1.427504 7.895020 5.824002 17 6 0 -2.170443 7.374845 8.072034 18 6 0 -0.877058 7.027930 7.795431 19 6 0 2.820369 4.524947 11.313518 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208781 6.272141 10.078871 22 6 0 0.686821 5.661135 10.934427 23 6 0 1.889665 5.153227 10.432865 24 6 0 2.180753 5.263820 9.070536 25 6 0 1.275250 5.874564 8.223249 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172604 1.994432 28 6 0 1.316978 9.629085 0.693064 29 6 0 0.422669 10.534036 0.153055 30 6 0 -0.605853 11.000349 0.960013 31 6 0 -0.699050 10.542219 2.258823 32 1 0 4.029066 12.289104 4.964810 33 1 0 0.039477 12.822857 3.943750 34 1 0 0.993771 7.855471 5.327940 35 1 0 -2.085064 8.974371 4.124946 36 1 0 -2.727319 7.232089 8.981709 37 1 0 -1.126489 6.675055 10.482839 38 1 0 0.465397 5.580116 11.988533 39 1 0 3.109669 4.870368 8.684130 40 1 0 1.494075 5.954991 7.169066 41 1 0 1.937968 8.466341 2.381130 42 1 0 0.532956 10.865636 -0.868448 43 1 0 -1.330831 11.713249 0.596397 44 1 0 -0.907597 10.831383 5.208786 45 1 0 0.198766 9.920686 6.242959 46 1 0 -0.410915 6.452188 3.721435 47 1 0 -2.176939 6.517089 3.627398 48 1 0 -1.196975 7.386882 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382299 3.403401 5.619233 3.012412 0.000000 6 N 6.200841 4.667684 5.727434 3.114349 1.348655 7 N 7.487685 4.501053 5.766196 4.817848 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523121 9 N 9.328490 12.568876 13.216750 9.004156 10.429997 10 C 7.363545 5.129246 5.784031 4.237604 2.076915 11 C 6.297486 3.289573 5.639166 4.140359 1.342665 12 C 3.966719 2.904188 5.893054 2.414999 1.442322 13 C 3.993443 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753049 3.991195 5.464005 2.909156 5.033136 16 C 1.731274 4.206078 7.104552 2.956330 4.300909 17 C 1.711941 6.242775 9.474709 4.991701 5.951233 18 C 2.538429 6.274703 8.761425 4.098533 5.466550 19 C 8.171747 11.458935 12.310115 7.975750 9.425708 20 C 3.975516 7.546839 9.489559 4.772255 6.241996 21 C 4.688368 8.631367 10.858377 6.109045 7.265594 22 C 6.059778 9.846208 11.670430 6.985910 8.199890 23 C 6.749153 10.108045 11.258218 6.768436 8.245688 24 C 6.283958 9.206179 9.946381 5.593797 7.362415 25 C 4.971844 7.897071 8.990177 4.460585 6.311584 26 C 5.203822 2.363852 3.615359 2.349413 2.870369 27 C 6.352174 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930350 30 C 6.833074 2.344152 3.602620 4.780941 4.369545 31 C 5.530503 1.355880 4.054957 3.669173 3.336043 32 H 8.282723 6.174905 6.167496 4.913653 3.115106 33 H 6.210110 2.658159 5.889396 4.680838 2.125935 34 H 4.140276 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132030 10.548228 6.048756 6.850936 37 H 4.410668 8.648163 11.383386 6.625749 7.509980 38 H 6.753320 10.704443 12.722740 8.012549 9.057661 39 H 7.106750 9.643709 9.790058 5.760532 7.680903 40 H 4.914957 7.284203 7.969031 3.583842 5.777653 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890156 43 H 7.268918 2.557516 4.499190 5.745015 5.021926 44 H 3.696900 2.323566 6.410418 3.345464 2.051494 45 H 3.624461 3.890424 6.706646 2.569673 2.057495 46 H 4.224053 4.805363 5.409998 2.566733 5.213230 47 H 3.538569 4.577029 6.401582 3.903019 5.931652 48 H 4.648398 3.725026 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687457 0.000000 9 N 9.805659 12.011525 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861371 0.000000 11 C 2.201429 1.318532 5.760402 11.720728 2.082834 12 C 2.440057 3.587216 3.289155 9.910656 3.467768 13 C 3.199081 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008402 5.715315 15 C 5.691605 6.888964 3.133188 10.287404 6.727062 16 C 4.971018 6.463243 1.301480 8.865701 6.188438 17 C 6.461744 8.097027 2.300805 7.744424 7.714511 18 C 5.739156 7.616702 1.376340 6.843816 7.043557 19 C 8.880918 11.094822 6.465148 1.159381 9.991058 20 C 6.218569 8.288063 2.455724 5.377841 7.513921 21 C 7.225904 9.252754 3.729502 4.819497 8.479130 22 C 7.968874 10.078040 4.867717 3.501293 9.177920 23 C 7.829003 10.035717 5.070849 2.586439 9.009762 24 C 6.910335 9.155421 4.228682 3.501696 8.107752 25 C 6.046763 8.245217 2.849258 4.820761 7.315560 26 C 3.623601 4.165872 4.410381 11.311540 4.260280 27 C 4.003135 4.542511 5.168120 11.526009 4.471472 28 C 4.966041 4.962065 6.510771 12.850482 5.126936 29 C 5.553756 5.069200 7.179011 13.910115 5.576057 30 C 5.283321 4.724753 6.658580 13.741114 5.402129 31 C 4.369145 4.260270 5.336463 12.503958 4.764635 32 H 2.094474 2.144663 6.881640 10.889344 1.077422 33 H 3.224400 2.146904 6.089146 12.468733 3.140440 34 H 3.495039 5.414607 1.963202 8.144247 4.741841 35 H 5.064007 5.867495 3.314918 10.914581 6.006620 36 H 7.349167 8.954201 3.340512 7.705569 8.580397 37 H 7.620825 9.509349 4.075696 5.620147 8.854041 38 H 8.837878 10.897268 5.825663 3.482906 10.014731 39 H 7.089046 9.347696 4.861877 3.484181 8.221041 40 H 5.505713 7.691280 2.492031 5.632210 6.768736 41 H 3.955903 4.916825 4.920314 10.751153 4.542622 42 H 6.465210 5.755100 8.247496 14.918041 6.342027 43 H 6.038561 5.194192 7.413558 14.630736 6.060874 44 H 3.283482 3.900035 3.763843 10.634487 4.106971 45 H 2.617364 4.195219 2.695281 8.931431 3.813704 46 H 5.622704 7.073839 2.924814 9.531994 6.710784 47 H 6.652378 7.841615 3.442810 10.485844 7.718584 48 H 5.881072 6.795665 4.132938 11.228244 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866522 3.896883 2.549943 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054483 4.644405 4.772418 3.903910 4.683084 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730439 8.836428 8.881913 8.881636 9.192101 20 C 7.544260 5.242701 5.250234 4.912801 5.438265 21 C 8.530570 6.309412 6.508921 6.131033 6.725374 22 C 9.484764 7.380776 7.568028 7.321331 7.829562 23 C 9.563905 7.548915 7.585637 7.508454 7.869287 24 C 8.698737 6.687533 6.542277 6.558381 6.808786 25 C 7.652962 5.487344 5.288070 5.200207 5.508593 26 C 3.288781 2.527655 1.516856 2.516161 3.004353 27 C 4.020736 3.635618 2.525752 3.555135 3.568257 28 C 4.601414 4.770869 3.793463 4.696252 4.572379 29 C 4.613953 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701126 4.708874 5.897305 34 H 4.702445 2.635689 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919303 5.584677 5.822185 4.936931 5.688745 37 H 8.706243 6.488294 6.815129 6.306690 7.009524 38 H 10.310787 8.253304 8.534858 8.253692 8.805584 39 H 9.002542 7.132203 6.871178 7.025579 7.144456 40 H 7.110920 4.981113 4.553592 4.566513 4.736999 41 H 4.528532 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037551 43 H 4.438194 5.042315 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818008 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192046 5.723101 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071711 8.467165 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714894 32 H 7.058352 8.499334 7.730616 10.101939 8.036086 33 H 5.474573 7.183823 7.018310 11.441248 8.011372 34 H 2.471884 4.215839 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718737 2.721930 4.570632 2.155747 38 H 6.851518 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667712 3.397195 40 H 3.756133 4.032373 2.676902 4.580454 2.144324 41 H 4.848316 7.103294 6.269613 9.803100 6.921677 42 H 7.580029 9.971268 9.580131 13.922531 10.586925 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044835 4.662684 4.599774 9.536069 5.744260 45 H 2.631273 3.929373 3.454794 7.854767 4.314311 46 H 2.745178 4.782776 4.140798 8.473204 5.014651 47 H 2.699151 4.526651 4.395810 9.381799 5.560736 48 H 3.427843 5.713705 5.375101 10.150651 6.475177 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015673 9.054211 9.000452 7.886273 6.675574 27 C 8.707191 9.619734 9.370679 8.140695 7.048274 28 C 10.084165 11.001238 10.734291 9.485973 8.414384 29 C 10.820550 11.834396 11.695285 10.506546 9.357650 30 C 10.279455 11.387148 11.408391 10.317632 9.086629 31 C 8.923400 10.050458 10.127074 9.085934 7.826828 32 H 8.961964 9.525592 9.241072 8.344331 7.703717 33 H 8.978487 10.028902 10.215432 9.381260 8.253486 34 H 5.150185 6.028434 5.845084 4.704530 3.519380 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287234 9.088093 8.706865 7.420461 6.425485 42 H 11.895131 12.900324 12.735460 11.527314 10.398112 43 H 10.990085 12.147999 12.254044 11.213269 9.952426 44 H 6.707664 7.877601 8.207139 7.446394 6.198537 45 H 5.309632 6.355457 6.568342 5.797401 4.631573 46 H 6.363197 7.338804 7.212715 6.061505 4.841811 47 H 6.749455 7.894710 8.044362 7.084343 5.783795 48 H 7.780927 8.868498 8.852820 7.736636 6.467089 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140958 5.140119 5.716549 6.264132 6.259534 33 H 3.391202 4.303515 4.732774 4.444650 3.555373 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235025 8.256938 9.529090 9.938331 9.113068 37 H 8.325898 9.154322 10.513635 11.135352 10.472032 38 H 10.034666 10.647018 12.029421 12.830499 12.335103 39 H 8.102668 8.174856 9.471867 10.586612 10.537730 40 H 5.847118 6.099543 7.447747 8.446300 8.271498 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360045 3.611983 4.716918 5.485406 5.324399 47 H 3.996065 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795496 4.215037 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720931 0.000000 33 H 2.930138 4.152623 0.000000 34 H 4.416303 5.385349 5.244195 0.000000 35 H 2.803854 7.005384 4.399700 3.489750 0.000000 36 H 7.763249 9.346530 8.018284 5.252156 5.199633 37 H 9.097917 9.409885 9.050671 5.697531 6.828508 38 H 10.983882 10.346156 10.833155 7.058323 8.936544 39 H 9.378742 8.349628 9.753941 4.965066 8.038298 40 H 7.068447 7.169792 7.725679 2.692930 5.585119 41 H 3.358287 5.065729 5.002527 3.154102 4.414042 42 H 3.376724 6.948089 5.218379 6.904250 5.946839 43 H 2.129348 6.938525 3.783351 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705987 2.394661 3.255361 46 H 4.353230 7.438347 6.390439 2.554057 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199624 7.596609 5.773583 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291269 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845184 10.139080 7.350627 5.424781 42 H 10.993527 12.213371 13.901196 11.568683 9.467830 43 H 9.609601 11.098058 13.062256 11.487145 9.183551 44 H 5.522794 6.718527 8.684808 7.984369 5.778402 45 H 4.826104 5.501545 7.205780 6.319682 4.273434 46 H 5.800384 6.802816 8.359028 6.286892 3.970183 47 H 5.429806 6.937252 8.818641 7.498696 5.131833 48 H 6.718281 8.072714 9.857307 7.990352 5.624799 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372015 6.437114 6.187962 4.651479 4.331314 47 H 4.720723 6.816599 6.074779 4.767090 4.906078 48 H 3.316141 5.104180 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972424029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573917913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000003 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1212 314. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000136 0.000005399 0.000002054 2 9 0.000002813 0.000004137 0.000001919 3 9 -0.000002511 -0.000002222 -0.000001199 4 8 -0.000001017 -0.000001254 -0.000000600 5 7 0.000004532 -0.000001141 0.000000107 6 7 0.000004361 -0.000003568 -0.000000743 7 7 0.000007063 -0.000002933 -0.000000171 8 7 -0.000001381 0.000001192 0.000000218 9 7 -0.000003555 -0.000007238 -0.000003195 10 6 0.000005984 -0.000004462 -0.000000926 11 6 0.000006145 -0.000000921 0.000000508 12 6 0.000003026 0.000000561 0.000000603 13 6 0.000000249 0.000000776 0.000000269 14 6 -0.000001066 0.000003058 0.000001030 15 6 -0.000003842 0.000003274 0.000000729 16 6 -0.000000927 0.000003041 0.000000978 17 6 -0.000000294 0.000003811 0.000001393 18 6 -0.000001107 0.000001569 0.000000551 19 6 -0.000003171 -0.000005712 -0.000002613 20 6 -0.000001602 -0.000000284 -0.000000317 21 6 -0.000000887 -0.000000112 -0.000000157 22 6 -0.000001385 -0.000001889 -0.000000908 23 6 -0.000002607 -0.000003906 -0.000001788 24 6 -0.000003329 -0.000004100 -0.000001969 25 6 -0.000002821 -0.000002300 -0.000001249 26 6 0.000000171 0.000000891 0.000000317 27 6 -0.000001215 -0.000000740 -0.000000378 28 6 -0.000001223 -0.000000640 -0.000000367 29 6 -0.000000008 0.000001099 0.000000380 30 6 0.000001328 0.000002703 0.000001256 31 6 0.000001472 0.000002510 0.000001177 32 1 0.000006304 -0.000006387 -0.000001580 33 1 0.000006579 0.000000867 0.000001198 34 1 -0.000001257 -0.000001131 -0.000000594 35 1 -0.000000085 0.000004554 0.000001722 36 1 0.000000076 0.000004575 0.000001738 37 1 0.000000094 0.000001413 0.000000542 38 1 -0.000000835 -0.000001736 -0.000000772 39 1 -0.000004288 -0.000005638 -0.000002702 40 1 -0.000003384 -0.000002442 -0.000001379 41 1 -0.000002146 -0.000002104 -0.000001090 42 1 -0.000000087 0.000001123 0.000000397 43 1 0.000002378 0.000004060 0.000001841 44 1 0.000003902 0.000002239 0.000001365 45 1 0.000002979 0.000000058 0.000000420 46 1 -0.000004803 0.000001713 0.000000014 47 1 -0.000004750 0.000004843 0.000001205 48 1 -0.000004010 0.000003391 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007238 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000016 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 40 DE= -1.21D-10 DEPred=-2.22D-11 R= 5.44D+00 Trust test= 5.44D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00235 0.00289 0.00353 0.00680 Eigenvalues --- 0.00851 0.01128 0.01340 0.01685 0.01776 Eigenvalues --- 0.01832 0.01887 0.01942 0.02111 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02248 0.02257 0.02267 0.02274 0.02282 Eigenvalues --- 0.02298 0.02311 0.02316 0.02324 0.02570 Eigenvalues --- 0.02593 0.02667 0.03460 0.03812 0.04705 Eigenvalues --- 0.04832 0.04972 0.05389 0.05443 0.05612 Eigenvalues --- 0.05697 0.05933 0.06001 0.06545 0.06872 Eigenvalues --- 0.07498 0.08223 0.08489 0.09624 0.12746 Eigenvalues --- 0.15490 0.15552 0.15733 0.15899 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16059 0.16076 0.16136 0.16501 0.17068 Eigenvalues --- 0.19134 0.19402 0.20709 0.22056 0.22254 Eigenvalues --- 0.22772 0.22953 0.23078 0.23612 0.24013 Eigenvalues --- 0.24242 0.24606 0.24881 0.24986 0.25050 Eigenvalues --- 0.25158 0.25673 0.25790 0.26198 0.26436 Eigenvalues --- 0.29450 0.29993 0.30448 0.31274 0.32732 Eigenvalues --- 0.33690 0.34277 0.34779 0.34956 0.35014 Eigenvalues --- 0.35087 0.35185 0.35361 0.35841 0.35949 Eigenvalues --- 0.35972 0.35993 0.36030 0.36079 0.36187 Eigenvalues --- 0.36393 0.36485 0.36583 0.36992 0.38486 Eigenvalues --- 0.39205 0.40163 0.41494 0.42298 0.42918 Eigenvalues --- 0.43263 0.43958 0.46105 0.46355 0.46794 Eigenvalues --- 0.47224 0.47588 0.47608 0.48012 0.48407 Eigenvalues --- 0.48854 0.49310 0.50248 0.52417 0.52740 Eigenvalues --- 0.53470 0.53939 0.54548 0.55880 0.60168 Eigenvalues --- 0.63677 0.67439 1.28824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.33380789D-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= 2.05576014D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 -0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14659 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00000 0.00000 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24163 -0.00000 0.00000 0.00000 0.00000 1.24163 D6 -0.85335 0.00000 0.00000 0.00000 0.00000 -0.85335 D7 -2.93645 -0.00000 0.00000 0.00000 0.00000 -2.93645 D8 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 0.00000 0.00000 -0.00819 D11 -3.13736 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0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.241933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102888 6.706426 2 9 0 -1.699283 11.030186 3.033309 3 9 0 2.320448 9.171566 -0.074979 4 8 0 1.177587 8.315612 4.491149 5 7 0 1.079824 11.286294 4.981162 6 7 0 2.364988 11.070296 5.328392 7 7 0 2.159975 13.023995 4.212448 8 7 0 -0.480229 7.326215 6.511738 9 7 0 3.576361 4.014577 12.029173 10 6 0 2.968584 12.139615 4.846980 11 6 0 0.978601 12.447413 4.314601 12 6 0 0.046876 10.313647 5.240527 13 6 0 0.063547 9.133607 4.239016 14 6 0 -1.257824 8.318814 4.395544 15 6 0 -1.261709 7.089062 3.486860 16 6 0 -1.427502 7.895020 5.824001 17 6 0 -2.170437 7.374857 8.072037 18 6 0 -0.877056 7.027933 7.795431 19 6 0 2.820367 4.524935 11.313512 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208768 6.272161 10.078874 22 6 0 0.686832 5.661151 10.934428 23 6 0 1.889664 5.153219 10.432861 24 6 0 2.180741 5.263793 9.070528 25 6 0 1.275240 5.874541 8.223242 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221027 9.172607 1.994435 28 6 0 1.316984 9.629087 0.693066 29 6 0 0.422672 10.534034 0.153054 30 6 0 -0.605854 11.000344 0.960009 31 6 0 -0.699051 10.542215 2.258820 32 1 0 4.029055 12.289118 4.964829 33 1 0 0.039471 12.822854 3.943739 34 1 0 0.993772 7.855475 5.327943 35 1 0 -2.085064 8.974365 4.124942 36 1 0 -2.727311 7.232106 8.981715 37 1 0 -1.126466 6.675094 10.482846 38 1 0 0.465417 5.580147 11.988538 39 1 0 3.109647 4.870322 8.684118 40 1 0 1.494056 5.954953 7.169056 41 1 0 1.937974 8.466348 2.381135 42 1 0 0.532961 10.865633 -0.868448 43 1 0 -1.330833 11.713241 0.596391 44 1 0 -0.907605 10.831383 5.208782 45 1 0 0.198757 9.920689 6.242959 46 1 0 -0.410907 6.452186 3.721439 47 1 0 -2.176930 6.517083 3.627397 48 1 0 -1.196965 7.386876 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848550 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382285 3.403404 5.619234 3.012411 0.000000 6 N 6.200825 4.667689 5.727441 3.114351 1.348655 7 N 7.487671 4.501057 5.766194 4.817845 2.185693 8 N 2.551119 5.225415 7.391478 2.794645 4.523124 9 N 9.328489 12.568881 13.216745 9.004156 10.430006 10 C 7.363530 5.129251 5.784037 4.237603 2.076915 11 C 6.297474 3.289576 5.639161 4.140355 1.342665 12 C 3.966706 2.904189 5.893054 2.414999 1.442322 13 C 3.993438 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753056 3.991195 5.464007 2.909156 5.033137 16 C 1.731274 4.206078 7.104553 2.956329 4.300907 17 C 1.711941 6.242771 9.474708 4.991698 5.951222 18 C 2.538429 6.274703 8.761424 4.098531 5.466546 19 C 8.171746 11.458939 12.310111 7.975750 9.425715 20 C 3.975516 7.546840 9.489557 4.772254 6.241996 21 C 4.688369 8.631363 10.858371 6.109037 7.265580 22 C 6.059778 9.846206 11.670423 6.985903 8.199881 23 C 6.749153 10.108048 11.258214 6.768435 8.245693 24 C 6.283957 9.206187 9.946382 5.593802 7.362435 25 C 4.971843 7.897080 8.990179 4.460592 6.311603 26 C 5.203819 2.363852 3.615359 2.349413 2.870371 27 C 6.352173 3.613594 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603297 29 C 7.740381 3.611749 2.347312 4.930554 4.930352 30 C 6.833070 2.344152 3.602621 4.780941 4.369548 31 C 5.530499 1.355880 4.054957 3.669173 3.336045 32 H 8.282707 6.174912 6.167506 4.913653 3.115106 33 H 6.210100 2.658159 5.889386 4.680833 2.125935 34 H 4.140273 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011813 36 H 2.442512 7.132025 10.548227 6.048752 6.850922 37 H 4.410669 8.648153 11.383376 6.625737 7.509953 38 H 6.753321 10.704437 12.722730 8.012539 9.057644 39 H 7.106748 9.643722 9.790062 5.760543 7.680934 40 H 4.914955 7.284216 7.969038 3.583859 5.777686 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890158 43 H 7.268914 2.557516 4.499190 5.745015 5.021929 44 H 3.696887 2.323566 6.410417 3.345464 2.051494 45 H 3.624444 3.890423 6.706646 2.569673 2.057495 46 H 4.224059 4.805363 5.410002 2.566734 5.213231 47 H 3.538581 4.577028 6.401584 3.903019 5.931652 48 H 4.648405 3.725026 4.678877 3.271171 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687459 0.000000 9 N 9.805665 12.011535 7.606902 0.000000 10 C 1.318912 1.355953 6.150979 10.861378 0.000000 11 C 2.201429 1.318532 5.760405 11.720738 2.082834 12 C 2.440057 3.587216 3.289159 9.910664 3.467768 13 C 3.199083 4.419370 2.954255 9.961470 4.224327 14 C 4.643880 5.818385 2.463368 10.008401 5.715316 15 C 5.691607 6.888964 3.133184 10.287395 6.727064 16 C 4.971015 6.463241 1.301480 8.865701 6.188435 17 C 6.461729 8.097015 2.300805 7.744424 7.714496 18 C 5.739149 7.616698 1.376340 6.843815 7.043550 19 C 8.880922 11.094830 6.465147 1.159381 9.991063 20 C 6.218565 8.288062 2.455724 5.377841 7.513917 21 C 7.225883 9.252738 3.729501 4.819497 8.479109 22 C 7.968858 10.078028 4.867716 3.501293 9.177903 23 C 7.829006 10.035722 5.070848 2.586439 9.009764 24 C 6.910355 9.155442 4.228682 3.501696 8.107773 25 C 6.046782 8.245236 2.849258 4.820761 7.315580 26 C 3.623607 4.165872 4.410382 11.311541 4.260285 27 C 4.003141 4.542510 5.168120 11.526007 4.471476 28 C 4.966049 4.962065 6.510770 12.850480 5.126942 29 C 5.553764 5.069202 7.179011 13.910114 5.576065 30 C 5.283329 4.724757 6.658581 13.741115 5.402137 31 C 4.369151 4.260273 5.336464 12.503960 4.764641 32 H 2.094475 2.144663 6.881640 10.889349 1.077422 33 H 3.224400 2.146904 6.089150 12.468744 3.140440 34 H 3.495041 5.414606 1.963203 8.144247 4.741842 35 H 5.064008 5.867497 3.314919 10.914581 6.006622 36 H 7.349148 8.954186 3.340512 7.705568 8.580378 37 H 7.620790 9.509318 4.075694 5.620148 8.854005 38 H 8.837853 10.897246 5.825661 3.482905 10.014704 39 H 7.089082 9.347732 4.861877 3.484181 8.221079 40 H 5.505751 7.691316 2.492032 5.632210 6.768775 41 H 3.955908 4.916822 4.920314 10.751149 4.542624 42 H 6.465218 5.755103 8.247496 14.918040 6.342036 43 H 6.038569 5.194197 7.413559 14.630738 6.060882 44 H 3.283481 3.900035 3.763848 10.634498 4.106971 45 H 2.617362 4.195218 2.695285 8.931441 3.813703 46 H 5.622707 7.073839 2.924808 9.531982 6.710786 47 H 6.652379 7.841616 3.442806 10.485835 7.718585 48 H 5.881076 6.795666 4.132934 11.228234 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438654 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477758 17 C 7.054473 4.644396 4.772414 3.903911 4.683088 18 C 6.703015 4.263461 4.238713 3.656582 4.326139 19 C 10.730448 8.836435 8.881915 8.881634 9.192092 20 C 7.544261 5.242703 5.250234 4.912800 5.438261 21 C 8.530558 6.309403 6.508915 6.131031 6.725374 22 C 9.484756 7.380770 7.568023 7.321329 7.829560 23 C 9.563911 7.548921 7.585638 7.508452 7.869279 24 C 8.698757 6.687549 6.542284 6.558380 6.808775 25 C 7.652981 5.487361 5.288078 5.200207 5.508583 26 C 3.288779 2.527655 1.516856 2.516161 3.004354 27 C 4.020733 3.635617 2.525752 3.555135 3.568258 28 C 4.601410 4.770869 3.793463 4.696253 4.572380 29 C 4.613952 5.106092 4.334196 5.072474 5.081263 30 C 3.982184 4.384112 3.832061 4.406651 4.702473 31 C 3.266578 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119502 6.636150 7.564202 33 H 1.077247 2.824506 3.701123 4.708873 5.897303 34 H 4.702445 2.635690 1.919558 2.480672 3.010675 35 H 4.635092 2.753793 2.157522 1.089632 2.153933 36 H 7.919291 5.584666 5.822181 4.936931 5.688750 37 H 8.706217 6.488274 6.815118 6.306688 7.009528 38 H 10.310771 8.253293 8.534850 8.253690 8.805584 39 H 9.002574 7.132227 6.871190 7.025579 7.144442 40 H 7.110952 4.981141 4.553607 4.566514 4.736983 41 H 4.528527 3.894212 2.722211 3.780573 3.654793 42 H 5.437336 6.153093 5.413544 6.115784 6.037553 43 H 4.438196 5.042316 4.676272 5.095197 5.453680 44 H 2.639865 1.086321 2.183122 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212737 46 H 6.182663 4.174695 2.771825 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818008 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188267 6.530937 10.535841 7.363985 28 C 6.071711 8.467164 7.875493 11.878821 8.740171 29 C 6.522820 8.911504 8.508112 12.900156 9.518452 30 C 5.828941 8.134680 7.910537 12.683254 9.047372 31 C 4.499866 6.781639 6.560177 11.427222 7.714894 32 H 7.058349 8.499318 7.730608 10.101943 8.036081 33 H 5.474573 7.183816 7.018309 11.441259 8.011375 34 H 2.471883 4.215835 3.205202 7.089146 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848316 7.103292 6.269612 9.803097 6.921675 42 H 7.580029 9.971267 9.580130 13.922530 10.586924 43 H 6.474261 8.683996 8.601407 13.555843 9.809054 44 H 3.044834 4.662676 4.599774 9.536078 5.744263 45 H 2.631270 3.929360 3.454791 7.854776 4.314313 46 H 2.745178 4.782779 4.140796 8.473192 5.014645 47 H 2.699152 4.526659 4.395810 9.381790 5.560733 48 H 3.427843 5.713709 5.375100 10.150642 6.475173 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054206 9.000452 7.886279 6.675580 27 C 8.707184 9.619728 9.370677 8.140699 7.048278 28 C 10.084158 11.001232 10.734288 9.485976 8.414387 29 C 10.820544 11.834390 11.695284 10.506550 9.357654 30 C 10.279449 11.387144 11.408391 10.317637 9.086634 31 C 8.923395 10.050454 10.127076 9.085940 7.826834 32 H 8.961940 9.525572 9.241073 8.344353 7.703736 33 H 8.978479 10.028898 10.215440 9.381280 8.253504 34 H 5.150178 6.028428 5.845083 4.704536 3.519387 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287227 9.088086 8.706861 7.420463 6.425488 42 H 11.895126 12.900318 12.735459 11.527318 10.398116 43 H 10.990080 12.147995 12.254045 11.213275 9.952432 44 H 6.707658 7.877598 8.207147 7.446410 6.198554 45 H 5.309621 6.355451 6.568349 5.797421 4.631593 46 H 6.363195 7.338799 7.212705 6.061490 4.841796 47 H 6.749459 7.894710 8.044354 7.084328 5.783781 48 H 7.780926 8.868495 8.852812 7.736625 6.467079 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140964 5.140126 5.716559 6.264143 6.259544 33 H 3.391196 4.303506 4.732765 4.444641 3.555366 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256936 9.529089 9.938329 9.113065 37 H 8.325887 9.154311 10.513625 11.135342 10.472022 38 H 10.034658 10.647009 12.029412 12.830491 12.335096 39 H 8.102678 8.174864 9.471874 10.586620 10.537740 40 H 5.847131 6.099553 7.447755 8.446309 8.271508 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360047 3.611986 4.716921 5.485409 5.324401 47 H 3.996065 4.611343 5.522889 5.913112 5.448199 48 H 2.664160 3.039034 3.795497 4.215039 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720939 0.000000 33 H 2.930134 4.152623 0.000000 34 H 4.416303 5.385349 5.244194 0.000000 35 H 2.803854 7.005387 4.399700 3.489749 0.000000 36 H 7.763245 9.346509 8.018276 5.252152 5.199633 37 H 9.097907 9.409844 9.050651 5.697520 6.828506 38 H 10.983875 10.346124 10.833144 7.058314 8.936543 39 H 9.378753 8.349668 9.753970 4.965076 8.038300 40 H 7.068459 7.169832 7.725707 2.692948 5.585120 41 H 3.358286 5.065734 5.002518 3.154102 4.414043 42 H 3.376724 6.948101 5.218371 6.904250 5.946839 43 H 2.129348 6.938536 3.783347 6.532513 4.530009 44 H 2.971428 5.153165 2.542291 3.533477 2.451456 45 H 4.131067 4.681266 3.705988 2.394663 3.255359 46 H 4.353231 7.438350 6.390436 2.554054 3.054014 47 H 4.500980 8.580172 6.691432 3.838814 2.508829 48 H 3.199624 7.596614 5.773580 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303703 4.943408 4.291269 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845174 10.139071 7.350633 5.424791 42 H 10.993526 12.213361 13.901188 11.568690 9.467838 43 H 9.609598 11.098048 13.062249 11.487155 9.183562 44 H 5.522785 6.718511 8.684800 7.984392 5.778427 45 H 4.826089 5.501522 7.205767 6.319711 4.273467 46 H 5.800388 6.802818 8.359026 6.286873 3.970162 47 H 5.429815 6.937263 8.818646 7.498676 5.131810 48 H 6.718286 8.072716 9.857305 7.990338 5.624784 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372018 6.437117 6.187963 4.651480 4.331312 47 H 4.720724 6.816599 6.074779 4.767090 4.906077 48 H 3.316142 5.104181 4.705442 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973209586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574703461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000003 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1210 612. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000002 0.000005409 0.000002063 2 9 0.000002775 0.000004151 0.000001956 3 9 -0.000002577 -0.000002204 -0.000001141 4 8 -0.000000958 -0.000001262 -0.000000651 5 7 0.000004611 -0.000001223 0.000000182 6 7 0.000004457 -0.000003554 -0.000000791 7 7 0.000007108 -0.000002897 -0.000000146 8 7 -0.000001427 0.000001187 0.000000334 9 7 -0.000003581 -0.000007211 -0.000003224 10 6 0.000005892 -0.000004526 -0.000000906 11 6 0.000006118 -0.000000845 0.000000432 12 6 0.000002973 0.000000564 0.000000631 13 6 0.000000224 0.000000696 0.000000396 14 6 -0.000001046 0.000003069 0.000000986 15 6 -0.000003842 0.000003260 0.000000721 16 6 -0.000000772 0.000002992 0.000001136 17 6 -0.000000259 0.000003777 0.000001397 18 6 -0.000001030 0.000001626 0.000000348 19 6 -0.000003045 -0.000005802 -0.000002483 20 6 -0.000001603 -0.000000294 -0.000000347 21 6 -0.000000912 -0.000000108 -0.000000180 22 6 -0.000001478 -0.000001881 -0.000000863 23 6 -0.000002625 -0.000003879 -0.000001862 24 6 -0.000003316 -0.000004052 -0.000002058 25 6 -0.000002849 -0.000002273 -0.000001249 26 6 0.000000219 0.000000824 0.000000415 27 6 -0.000001082 -0.000000793 -0.000000526 28 6 -0.000001254 -0.000000587 -0.000000432 29 6 0.000000038 0.000001038 0.000000440 30 6 0.000001406 0.000002707 0.000001128 31 6 0.000001325 0.000002662 0.000001114 32 1 0.000006294 -0.000006397 -0.000001596 33 1 0.000006538 0.000000898 0.000001194 34 1 -0.000001294 -0.000001141 -0.000000569 35 1 -0.000000111 0.000004588 0.000001698 36 1 0.000000054 0.000004576 0.000001737 37 1 0.000000084 0.000001370 0.000000543 38 1 -0.000000845 -0.000001769 -0.000000755 39 1 -0.000004264 -0.000005616 -0.000002689 40 1 -0.000003371 -0.000002423 -0.000001343 41 1 -0.000002161 -0.000002114 -0.000001074 42 1 -0.000000098 0.000001116 0.000000432 43 1 0.000002382 0.000004057 0.000001859 44 1 0.000003878 0.000002252 0.000001359 45 1 0.000002978 0.000000058 0.000000416 46 1 -0.000004793 0.000001720 0.000000022 47 1 -0.000004749 0.000004852 0.000001210 48 1 -0.000004012 0.000003404 0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007211 RMS 0.000002680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000043 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 41 DE= 6.28D-11 DEPred=-2.24D-12 R=-2.80D+01 Trust test=-2.80D+01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00157 0.00238 0.00320 0.00367 0.00679 Eigenvalues --- 0.00852 0.01134 0.01346 0.01685 0.01784 Eigenvalues --- 0.01833 0.01890 0.01943 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02242 Eigenvalues --- 0.02248 0.02257 0.02268 0.02275 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02324 0.02570 Eigenvalues --- 0.02601 0.02669 0.03461 0.03840 0.04710 Eigenvalues --- 0.04838 0.04969 0.05388 0.05450 0.05612 Eigenvalues --- 0.05698 0.05939 0.06010 0.06557 0.06918 Eigenvalues --- 0.07521 0.08287 0.08520 0.09622 0.12756 Eigenvalues --- 0.15514 0.15589 0.15735 0.15897 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16060 0.16077 0.16136 0.16517 0.17074 Eigenvalues --- 0.19132 0.19415 0.20686 0.22056 0.22244 Eigenvalues --- 0.22813 0.22949 0.23084 0.23618 0.24000 Eigenvalues --- 0.24213 0.24598 0.24884 0.24988 0.25042 Eigenvalues --- 0.25154 0.25663 0.25810 0.26258 0.26448 Eigenvalues --- 0.29507 0.29992 0.30496 0.31298 0.32742 Eigenvalues --- 0.33703 0.34237 0.34795 0.34959 0.35013 Eigenvalues --- 0.35089 0.35208 0.35365 0.35844 0.35949 Eigenvalues --- 0.35975 0.35993 0.36032 0.36084 0.36190 Eigenvalues --- 0.36393 0.36484 0.36585 0.36999 0.38480 Eigenvalues --- 0.39166 0.40175 0.41508 0.42308 0.42915 Eigenvalues --- 0.43262 0.43995 0.46110 0.46369 0.46815 Eigenvalues --- 0.47242 0.47596 0.47645 0.48011 0.48419 Eigenvalues --- 0.48851 0.49323 0.50282 0.52409 0.52751 Eigenvalues --- 0.53487 0.53935 0.54550 0.55847 0.60176 Eigenvalues --- 0.63688 0.67337 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.36987482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57250151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.106898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902458 8.102834 6.706409 2 9 0 -1.699259 11.030212 3.033338 3 9 0 2.320413 9.171550 -0.075001 4 8 0 1.177580 8.315580 4.491131 5 7 0 1.079858 11.286272 4.981152 6 7 0 2.365033 11.070249 5.328325 7 7 0 2.160000 13.023980 4.212440 8 7 0 -0.480229 7.326227 6.511745 9 7 0 3.576373 4.014649 12.029211 10 6 0 2.968623 12.139572 4.846916 11 6 0 0.978623 12.447410 4.314625 12 6 0 0.046908 10.313631 5.240533 13 6 0 0.063551 9.133597 4.239014 14 6 0 -1.257830 8.318822 4.395548 15 6 0 -1.261742 7.089078 3.486853 16 6 0 -1.427507 7.895018 5.824002 17 6 0 -2.170462 7.374803 8.072019 18 6 0 -0.877067 7.027917 7.795428 19 6 0 2.820375 4.524990 11.313542 20 6 0 0.069199 6.385526 8.712606 21 6 0 -0.208817 6.272089 10.078863 22 6 0 0.686787 5.661096 10.934426 23 6 0 1.889666 5.153254 10.432882 24 6 0 2.180786 5.263899 9.070564 25 6 0 1.275279 5.874628 8.223270 26 6 0 0.192237 9.629925 2.811447 27 6 0 1.221011 9.172594 1.994423 28 6 0 1.316963 9.629083 0.693057 29 6 0 0.422662 10.534049 0.153060 30 6 0 -0.605848 11.000370 0.960029 31 6 0 -0.699042 10.542232 2.258837 32 1 0 4.029101 12.289059 4.964725 33 1 0 0.039483 12.822873 3.943810 34 1 0 0.993769 7.855453 5.327931 35 1 0 -2.085063 8.974387 4.124958 36 1 0 -2.727346 7.232029 8.981687 37 1 0 -1.126554 6.674949 10.482819 38 1 0 0.465338 5.580036 11.988523 39 1 0 3.109729 4.870498 8.684171 40 1 0 1.494130 5.955094 7.169095 41 1 0 1.937949 8.466319 2.381111 42 1 0 0.532946 10.865655 -0.868441 43 1 0 -1.330819 11.713282 0.596423 44 1 0 -0.907569 10.831376 5.208806 45 1 0 0.198802 9.920667 6.242960 46 1 0 -0.410946 6.452189 3.721417 47 1 0 -2.176969 6.517110 3.627395 48 1 0 -1.197007 7.386901 2.441874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848575 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647519 4.215518 4.784174 0.000000 5 N 5.382345 3.403386 5.619227 3.012421 0.000000 6 N 6.200898 4.667659 5.727389 3.114344 1.348655 7 N 7.487726 4.501030 5.766203 4.817867 2.185693 8 N 2.551119 5.225404 7.391484 2.794643 4.523111 9 N 9.328490 12.568856 13.216771 9.004158 10.429967 10 C 7.363598 5.129218 5.783995 4.237609 2.076915 11 C 6.297520 3.289559 5.639191 4.140381 1.342665 12 C 3.966760 2.904186 5.893053 2.415001 1.442322 13 C 3.993459 2.856275 4.868840 1.404911 2.493523 14 C 2.844562 3.066286 5.789368 2.437287 3.822757 15 C 3.753024 3.991194 5.464003 2.909154 5.033136 16 C 1.731274 4.206078 7.104553 2.956332 4.300916 17 C 1.711941 6.242784 9.474714 4.991714 5.951271 18 C 2.538429 6.274700 8.761432 4.098540 5.466561 19 C 8.171748 11.458917 12.310134 7.975753 9.425682 20 C 3.975516 7.546830 9.489570 4.772261 6.241994 21 C 4.688367 8.631372 10.858400 6.109068 7.265630 22 C 6.059777 9.846207 11.670454 6.985929 8.199913 23 C 6.749154 10.108029 11.258235 6.768439 8.245668 24 C 6.283960 9.206150 9.946386 5.593781 7.362357 25 C 4.971847 7.897044 8.990178 4.460566 6.311529 26 C 5.203833 2.363852 3.615359 2.349413 2.870362 27 C 6.352180 3.613594 2.343332 2.640059 3.661708 28 C 7.502889 4.066654 1.343935 4.021204 4.603288 29 C 7.740388 3.611749 2.347312 4.930554 4.930337 30 C 6.833082 2.344152 3.602621 4.780941 4.369529 31 C 5.530516 1.355880 4.054957 3.669173 3.336028 32 H 8.282781 6.174873 6.167440 4.913654 3.115106 33 H 6.210132 2.658161 5.889452 4.680867 2.125936 34 H 4.140289 4.753593 5.716972 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348574 4.011808 36 H 2.442511 7.132041 10.548233 6.048770 6.850983 37 H 4.410665 8.648183 11.383417 6.625786 7.510053 38 H 6.753318 10.704449 12.722771 8.012577 9.057704 39 H 7.106753 9.643669 9.790055 5.760501 7.680812 40 H 4.914962 7.284164 7.969019 3.583796 5.777557 41 H 6.501528 4.497581 2.583818 2.247903 3.930479 42 H 8.764333 4.498189 2.587387 5.970213 5.890142 43 H 7.268928 2.557517 4.499190 5.745015 5.021908 44 H 3.696936 2.323568 6.410422 3.345464 2.051493 45 H 3.624517 3.890424 6.706642 2.569672 2.057497 46 H 4.224031 4.805361 5.409994 2.566730 5.213232 47 H 3.538528 4.577030 6.401581 3.903016 5.931651 48 H 4.648374 3.725024 4.678875 3.271172 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687451 0.000000 9 N 9.805647 12.011497 7.606905 0.000000 10 C 1.318912 1.355953 6.150978 10.861358 0.000000 11 C 2.201429 1.318532 5.760390 11.720691 2.082834 12 C 2.440058 3.587216 3.289139 9.910623 3.467768 13 C 3.199068 4.419376 2.954248 9.961461 4.224320 14 C 4.643873 5.818384 2.463371 10.008409 5.715310 15 C 5.691593 6.888966 3.133205 10.287437 6.727054 16 C 4.971031 6.463249 1.301480 8.865704 6.188449 17 C 6.461803 8.097064 2.300805 7.744424 7.714565 18 C 5.739186 7.616715 1.376340 6.843817 7.043584 19 C 8.880910 11.094799 6.465150 1.159381 9.991050 20 C 6.218589 8.288065 2.455725 5.377842 7.513939 21 C 7.225972 9.252797 3.729505 4.819497 8.479196 22 C 7.968928 10.078070 4.867720 3.501293 9.177974 23 C 7.829004 10.035701 5.070851 2.586439 9.009761 24 C 6.910282 9.155362 4.228682 3.501697 8.107698 25 C 6.046714 8.245163 2.849257 4.820762 7.315511 26 C 3.623569 4.165871 4.410379 11.311538 4.260257 27 C 4.003097 4.542518 5.168122 11.526018 4.471446 28 C 4.965996 4.962066 6.510773 12.850494 5.126898 29 C 5.553709 5.069188 7.179011 13.910120 5.576012 30 C 5.283278 4.724732 6.658578 13.741109 5.402085 31 C 4.369109 4.260253 5.336459 12.503949 4.764601 32 H 2.094474 2.144663 6.881644 10.889343 1.077422 33 H 3.224400 2.146904 6.089130 12.468685 3.140440 34 H 3.495036 5.414617 1.963203 8.144248 4.741845 35 H 5.063999 5.867487 3.314917 10.914581 6.006610 36 H 7.349239 8.954248 3.340512 7.705569 8.580465 37 H 7.620935 9.509431 4.075700 5.620147 8.854151 38 H 8.837959 10.897323 5.825666 3.482905 10.014814 39 H 7.088948 9.347600 4.861876 3.484183 8.220941 40 H 5.505608 7.691186 2.492029 5.632210 6.768635 41 H 3.955871 4.916843 4.920318 10.751169 4.542606 42 H 6.465161 5.755086 8.247497 14.918048 6.341978 43 H 6.038519 5.194163 7.413554 14.630726 6.060827 44 H 3.283485 3.900031 3.763819 10.634445 4.106971 45 H 2.617375 4.195218 2.695264 8.931390 3.813710 46 H 5.622694 7.073846 2.924837 9.532038 6.710780 47 H 6.652370 7.841616 3.442829 10.485884 7.718577 48 H 5.881053 6.795665 4.132953 11.228280 6.761996 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438667 1.547836 0.000000 14 C 4.696116 2.528953 1.560259 0.000000 15 C 5.866529 3.896883 2.549942 1.529056 0.000000 16 C 5.365813 2.892063 2.503900 1.499627 2.477757 17 C 7.054508 4.644433 4.772430 3.903910 4.683072 18 C 6.703020 4.263466 4.238718 3.656584 4.326146 19 C 10.730406 8.836397 8.881907 8.881642 9.192132 20 C 7.544251 5.242691 5.250233 4.912804 5.438280 21 C 8.530595 6.309430 6.508936 6.131038 6.725379 22 C 9.484776 7.380782 7.568039 7.321336 7.829575 23 C 9.563878 7.548890 7.585632 7.508459 7.869314 24 C 8.698676 6.687478 6.542256 6.558385 6.808826 25 C 7.652906 5.487291 5.288048 5.200210 5.508631 26 C 3.288794 2.527654 1.516856 2.516160 3.004352 27 C 4.020759 3.635617 2.525752 3.555134 3.568255 28 C 4.601434 4.770868 3.793463 4.696252 4.572378 29 C 4.613964 5.106090 4.334196 5.072473 5.081261 30 C 3.982184 4.384109 3.832060 4.406651 4.702472 31 C 3.266577 3.082079 2.546941 3.133900 3.707955 32 H 3.122998 4.453790 5.119490 6.636142 7.564187 33 H 1.077247 2.824507 3.701147 4.708881 5.897321 34 H 4.702455 2.635683 1.919556 2.480675 3.010686 35 H 4.635087 2.753794 2.157521 1.089632 2.153933 36 H 7.919335 5.584711 5.822200 4.936929 5.688729 37 H 8.706302 6.488343 6.815159 6.306697 7.009517 38 H 10.310819 8.253326 8.534876 8.253698 8.805590 39 H 9.002451 7.132125 6.871144 7.025582 7.144506 40 H 7.110830 4.981029 4.553549 4.566515 4.737052 41 H 4.528561 3.894213 2.722211 3.780571 3.654789 42 H 5.437347 6.153090 5.413544 6.115784 6.037551 43 H 4.438186 5.042313 4.676272 5.095197 5.453680 44 H 2.639857 1.086321 2.183122 2.664019 4.134652 45 H 3.272770 1.087361 2.157214 2.846159 4.212745 46 H 6.182675 4.174695 2.771823 2.157773 1.088349 47 H 6.752666 4.686301 3.498573 2.163572 1.088366 48 H 5.818016 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715999 6.598284 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714123 3.015203 2.496380 3.708475 1.398864 22 C 5.964652 4.392497 3.763927 2.446766 2.417166 23 C 6.305766 5.195536 4.257386 1.427059 2.791405 24 C 5.521117 4.938255 3.753424 2.446632 2.417639 25 C 4.140473 3.761188 2.479056 3.709262 1.398247 26 C 3.835227 6.192055 5.723105 10.259293 6.735351 27 C 4.828304 7.188276 6.530944 10.535851 7.363994 28 C 6.071712 8.467171 7.875500 11.878834 8.740180 29 C 6.522821 8.911512 8.508116 12.900161 9.518456 30 C 5.828942 8.134689 7.910539 12.683248 9.047372 31 C 4.499867 6.781650 6.560179 11.427212 7.714891 32 H 7.058365 8.499398 7.730652 10.101943 8.036115 33 H 5.474572 7.183831 7.018300 11.441205 8.011351 34 H 2.471888 4.215851 3.205212 7.089147 3.804149 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478521 1.076104 2.207352 6.598697 2.934218 37 H 4.825321 2.718730 2.721930 4.570631 2.155747 38 H 6.851520 5.050508 4.634702 2.667381 3.396671 39 H 6.157499 5.875941 4.619400 2.667713 3.397195 40 H 3.756134 4.032378 2.676904 4.580454 2.144324 41 H 4.848317 7.103301 6.269621 9.803116 6.921688 42 H 7.580029 9.971273 9.580135 13.922538 10.586930 43 H 6.474262 8.684005 8.601408 13.555833 9.809051 44 H 3.044831 4.662701 4.599765 9.536030 5.744238 45 H 2.631286 3.929414 3.454802 7.854729 4.314299 46 H 2.745180 4.782766 4.140809 8.473245 5.014674 47 H 2.699149 4.526628 4.395812 9.381835 5.560752 48 H 3.427842 5.713694 5.375107 10.150684 6.475192 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015688 9.054224 9.000451 7.886258 6.675557 27 C 8.707211 9.619754 9.370687 8.140690 7.048266 28 C 10.084184 11.001258 10.734301 9.485971 8.414379 29 C 10.820566 11.834411 11.695289 10.506539 9.357641 30 C 10.279466 11.387157 11.408387 10.317617 9.086613 31 C 8.923411 10.050465 10.127068 9.085914 7.826809 32 H 8.962047 9.525664 9.241083 8.344282 7.703672 33 H 8.978491 10.028896 10.215394 9.381198 8.253428 34 H 5.150206 6.028451 5.845086 4.704515 3.519361 35 H 6.802331 8.064112 8.377914 7.511605 6.139753 36 H 2.910028 4.235247 5.267264 5.288779 4.294035 37 H 1.080610 2.126041 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287259 9.088118 8.706879 7.420462 6.425482 42 H 11.895147 12.900339 12.735466 11.527309 10.398106 43 H 10.990094 12.148004 12.254037 11.213250 9.952408 44 H 6.707668 7.877593 8.207104 7.446335 6.198481 45 H 5.309655 6.355464 6.568309 5.797335 4.631507 46 H 6.363208 7.338824 7.212753 6.061558 4.841860 47 H 6.749452 7.894717 8.044394 7.084395 5.783845 48 H 7.780934 8.868513 8.852849 7.736676 6.467125 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140926 5.140079 5.716495 6.264070 6.259478 33 H 3.391238 4.303563 4.732827 4.444697 3.555407 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949464 4.038497 36 H 7.235035 8.256947 9.529097 9.938337 9.113076 37 H 8.325926 9.154352 10.513664 11.135378 10.472055 38 H 10.034686 10.647045 12.029447 12.830521 12.335119 39 H 8.102641 8.174840 9.471855 10.586595 10.537705 40 H 5.847086 6.099519 7.447728 8.446278 8.271471 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896752 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196983 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668927 6.124805 5.451843 46 H 3.360042 3.611979 4.716915 5.485404 5.324397 47 H 3.996064 4.611340 5.522887 5.913111 5.448200 48 H 2.664159 3.039033 3.795495 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720889 0.000000 33 H 2.930167 4.152623 0.000000 34 H 4.416303 5.385352 5.244207 0.000000 35 H 2.803854 7.005373 4.399699 3.489751 0.000000 36 H 7.763258 9.346609 8.018297 5.252170 5.199631 37 H 9.097941 9.410014 9.050704 5.697564 6.828511 38 H 10.983896 10.346262 10.833164 7.058347 8.936545 39 H 9.378711 8.349525 9.753855 4.965037 8.038295 40 H 7.068414 7.169689 7.725597 2.692882 5.585117 41 H 3.358287 5.065700 5.002576 3.154106 4.414041 42 H 3.376724 6.948021 5.218426 6.904251 5.946839 43 H 2.129348 6.938467 3.783375 6.532513 4.530010 44 H 2.971432 5.153167 2.542279 3.533467 2.451453 45 H 4.131066 4.681276 3.705978 2.394652 3.255368 46 H 4.353228 7.438338 6.390459 2.554068 3.054014 47 H 4.500981 8.580160 6.691444 3.838824 2.508830 48 H 3.199623 7.596587 5.773605 3.653542 2.478211 36 37 38 39 40 36 H 0.000000 37 H 2.264126 0.000000 38 H 4.686510 2.449510 0.000000 39 H 6.303712 4.943407 4.291269 0.000000 40 H 4.768323 4.285667 4.942264 2.466164 0.000000 41 H 8.176555 8.845217 10.139112 7.350617 5.424760 42 H 10.993532 12.213397 13.901218 11.568669 9.467812 43 H 9.609609 11.098079 13.062268 11.487116 9.183523 44 H 5.522818 6.718560 8.684815 7.984291 5.778323 45 H 4.826152 5.501605 7.205804 6.319589 4.273333 46 H 5.800371 6.802814 8.359042 6.286957 3.970252 47 H 5.429776 6.937227 8.818637 7.498766 5.131907 48 H 6.718265 8.072710 9.857316 7.990402 5.624847 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656858 6.245733 4.714974 0.000000 45 H 4.478129 7.181690 6.118546 1.767179 0.000000 46 H 3.372010 6.437111 6.187961 4.651477 4.331318 47 H 4.720720 6.816599 6.074782 4.767088 4.906086 48 H 3.316140 5.104180 4.705441 4.427651 4.776664 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704099 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972063761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573557636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000004 -0.000024 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 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 0.000000170 0.000005436 0.000002087 2 9 0.000002793 0.000004182 0.000001935 3 9 -0.000002549 -0.000002198 -0.000001185 4 8 -0.000000983 -0.000001276 -0.000000463 5 7 0.000004306 -0.000001254 0.000000178 6 7 0.000004422 -0.000003525 -0.000000666 7 7 0.000007053 -0.000003030 -0.000000212 8 7 -0.000001424 0.000001236 0.000000187 9 7 -0.000003608 -0.000007219 -0.000003265 10 6 0.000005970 -0.000004390 -0.000000934 11 6 0.000006267 -0.000000876 0.000000394 12 6 0.000003024 0.000000516 0.000000565 13 6 0.000000203 0.000000958 0.000000280 14 6 -0.000000976 0.000003104 0.000001050 15 6 -0.000003877 0.000003256 0.000000759 16 6 -0.000000996 0.000002906 0.000000941 17 6 -0.000000295 0.000003863 0.000001456 18 6 -0.000001144 0.000001497 0.000000498 19 6 -0.000003073 -0.000005774 -0.000002487 20 6 -0.000001605 -0.000000254 -0.000000273 21 6 -0.000000856 -0.000000156 -0.000000149 22 6 -0.000001426 -0.000001813 -0.000000942 23 6 -0.000002662 -0.000003871 -0.000001811 24 6 -0.000003428 -0.000004089 -0.000002071 25 6 -0.000002745 -0.000002328 -0.000001223 26 6 0.000000202 0.000000856 0.000000259 27 6 -0.000001212 -0.000000760 -0.000000344 28 6 -0.000001233 -0.000000629 -0.000000452 29 6 0.000000024 0.000001094 0.000000393 30 6 0.000001316 0.000002683 0.000001300 31 6 0.000001491 0.000002462 0.000001079 32 1 0.000006295 -0.000006376 -0.000001557 33 1 0.000006597 0.000000879 0.000001223 34 1 -0.000001261 -0.000001086 -0.000000695 35 1 -0.000000077 0.000004552 0.000001737 36 1 0.000000103 0.000004563 0.000001753 37 1 0.000000108 0.000001452 0.000000559 38 1 -0.000000816 -0.000001729 -0.000000759 39 1 -0.000004268 -0.000005669 -0.000002698 40 1 -0.000003392 -0.000002471 -0.000001372 41 1 -0.000002150 -0.000002075 -0.000001060 42 1 -0.000000073 0.000001118 0.000000401 43 1 0.000002359 0.000004069 0.000001846 44 1 0.000003938 0.000002235 0.000001398 45 1 0.000003028 0.000000003 0.000000379 46 1 -0.000004812 0.000001718 0.000000006 47 1 -0.000004744 0.000004849 0.000001206 48 1 -0.000003987 0.000003363 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007219 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000057 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 42 DE= 5.05D-11 DEPred=-3.11D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00222 0.00235 0.00279 0.00357 0.00680 Eigenvalues --- 0.00848 0.01131 0.01339 0.01685 0.01779 Eigenvalues --- 0.01831 0.01885 0.01943 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02249 0.02257 0.02269 0.02275 0.02282 Eigenvalues --- 0.02298 0.02311 0.02316 0.02324 0.02571 Eigenvalues --- 0.02575 0.02668 0.03460 0.03823 0.04709 Eigenvalues --- 0.04836 0.04971 0.05384 0.05443 0.05610 Eigenvalues --- 0.05697 0.05914 0.05990 0.06545 0.06878 Eigenvalues --- 0.07508 0.08234 0.08486 0.09622 0.12741 Eigenvalues --- 0.15456 0.15498 0.15732 0.15899 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16047 0.16077 0.16138 0.16500 0.17085 Eigenvalues --- 0.19131 0.19420 0.20643 0.22057 0.22249 Eigenvalues --- 0.22785 0.22943 0.23087 0.23615 0.24014 Eigenvalues --- 0.24236 0.24600 0.24880 0.24988 0.25045 Eigenvalues --- 0.25160 0.25675 0.25795 0.26224 0.26440 Eigenvalues --- 0.29457 0.29990 0.30457 0.31280 0.32738 Eigenvalues --- 0.33695 0.34272 0.34787 0.34957 0.35012 Eigenvalues --- 0.35086 0.35186 0.35363 0.35842 0.35949 Eigenvalues --- 0.35977 0.35994 0.36031 0.36083 0.36181 Eigenvalues --- 0.36393 0.36485 0.36579 0.37003 0.38479 Eigenvalues --- 0.39175 0.40157 0.41480 0.42312 0.42917 Eigenvalues --- 0.43246 0.43939 0.46107 0.46368 0.46809 Eigenvalues --- 0.47219 0.47569 0.47617 0.48015 0.48376 Eigenvalues --- 0.48850 0.49319 0.50279 0.52385 0.52752 Eigenvalues --- 0.53434 0.53925 0.54542 0.55858 0.60172 Eigenvalues --- 0.63661 0.67411 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.12150866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38846 0.61154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 0.00000 -0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 0.00000 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-0.00000 0.00000 -3.14062 D97 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D98 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 -0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 -0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 -0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 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=-4.320314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902444 8.102868 6.706421 2 9 0 -1.699275 11.030197 3.033319 3 9 0 2.320432 9.171556 -0.074989 4 8 0 1.177584 8.315603 4.491143 5 7 0 1.079838 11.286286 4.981159 6 7 0 2.365004 11.070279 5.328374 7 7 0 2.159990 13.023986 4.212443 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576366 4.014603 12.029186 10 6 0 2.968601 12.139597 4.846962 11 6 0 0.978615 12.447409 4.314605 12 6 0 0.046888 10.313643 5.240529 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257827 8.318819 4.395547 15 6 0 -1.261722 7.089070 3.486859 16 6 0 -1.427504 7.895021 5.824002 17 6 0 -2.170446 7.374837 8.072031 18 6 0 -0.877060 7.027927 7.795430 19 6 0 2.820371 4.524955 11.313522 20 6 0 0.069204 6.385527 8.712604 21 6 0 -0.208790 6.272126 10.078869 22 6 0 0.686812 5.661123 10.934426 23 6 0 1.889665 5.153232 10.432868 24 6 0 2.180762 5.263840 9.070542 25 6 0 1.275258 5.874581 8.223254 26 6 0 0.192236 9.629927 2.811446 27 6 0 1.221019 9.172602 1.994430 28 6 0 1.316973 9.629083 0.693062 29 6 0 0.422666 10.534037 0.153055 30 6 0 -0.605853 11.000352 0.960015 31 6 0 -0.699049 10.542222 2.258825 32 1 0 4.029074 12.289094 4.964800 33 1 0 0.039483 12.822859 3.943755 34 1 0 0.993770 7.855469 5.327939 35 1 0 -2.085064 8.974375 4.124949 36 1 0 -2.727324 7.232077 8.981705 37 1 0 -1.126505 6.675026 10.482834 38 1 0 0.465381 5.580092 11.988530 39 1 0 3.109685 4.870402 8.684139 40 1 0 1.494090 5.955020 7.169073 41 1 0 1.937963 8.466337 2.381126 42 1 0 0.532952 10.865637 -0.868448 43 1 0 -1.330830 11.713255 0.596401 44 1 0 -0.907591 10.831384 5.208789 45 1 0 0.198772 9.920683 6.242959 46 1 0 -0.410922 6.452189 3.721432 47 1 0 -2.176945 6.517094 3.627399 48 1 0 -1.196982 7.386886 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647509 4.215518 4.784174 0.000000 5 N 5.382309 3.403400 5.619233 3.012412 0.000000 6 N 6.200851 4.667682 5.727431 3.114348 1.348655 7 N 7.487694 4.501051 5.766196 4.817849 2.185693 8 N 2.551119 5.225412 7.391480 2.794644 4.523119 9 N 9.328490 12.568873 13.216754 9.004157 10.429991 10 C 7.363555 5.129243 5.784029 4.237603 2.076915 11 C 6.297495 3.289571 5.639168 4.140360 1.342665 12 C 3.966727 2.904188 5.893055 2.414999 1.442322 13 C 3.993447 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753044 3.991195 5.464003 2.909156 5.033136 16 C 1.731274 4.206079 7.104552 2.956330 4.300910 17 C 1.711941 6.242778 9.474709 4.991704 5.951241 18 C 2.538429 6.274704 8.761426 4.098534 5.466552 19 C 8.171747 11.458932 12.310118 7.975751 9.425703 20 C 3.975516 7.546838 9.489561 4.772257 6.241995 21 C 4.688368 8.631370 10.858383 6.109051 7.265604 22 C 6.059778 9.846210 11.670435 6.985915 8.199897 23 C 6.749154 10.108043 11.258221 6.768437 8.245684 24 C 6.283958 9.206173 9.946381 5.593792 7.362400 25 C 4.971845 7.897065 8.990175 4.460580 6.311570 26 C 5.203824 2.363852 3.615359 2.349413 2.870369 27 C 6.352176 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740384 3.611749 2.347312 4.930554 4.930349 30 C 6.833076 2.344152 3.602621 4.780941 4.369544 31 C 5.530506 1.355880 4.054957 3.669173 3.336041 32 H 8.282733 6.174902 6.167493 4.913652 3.115106 33 H 6.210118 2.658159 5.889400 4.680840 2.125935 34 H 4.140278 4.753595 5.716969 0.972490 3.449372 35 H 2.844579 2.359427 6.089889 3.348575 4.011812 36 H 2.442511 7.132033 10.548228 6.048759 6.850946 37 H 4.410668 8.648171 11.383394 6.625759 7.510000 38 H 6.753320 10.704447 12.722747 8.012556 9.057674 39 H 7.106750 9.643699 9.790055 5.760524 7.680879 40 H 4.914958 7.284193 7.969026 3.583830 5.777627 41 H 6.501525 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890155 43 H 7.268921 2.557516 4.499190 5.745015 5.021925 44 H 3.696909 2.323567 6.410419 3.345464 2.051494 45 H 3.624471 3.890424 6.706646 2.569673 2.057495 46 H 4.224049 4.805363 5.409996 2.566733 5.213230 47 H 3.538560 4.577029 6.401581 3.903019 5.931652 48 H 4.648393 3.725025 4.678875 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849091 6.687455 0.000000 9 N 9.805654 12.011518 7.606903 0.000000 10 C 1.318912 1.355953 6.150976 10.861365 0.000000 11 C 2.201429 1.318532 5.760399 11.720721 2.082834 12 C 2.440057 3.587216 3.289153 9.910651 3.467768 13 C 3.199080 4.419371 2.954253 9.961467 4.224325 14 C 4.643878 5.818384 2.463369 10.008404 5.715314 15 C 5.691604 6.888963 3.133191 10.287410 6.727061 16 C 4.971020 6.463244 1.301480 8.865702 6.188439 17 C 6.461754 8.097036 2.300805 7.744424 7.714520 18 C 5.739160 7.616705 1.376340 6.843816 7.043561 19 C 8.880913 11.094817 6.465149 1.159381 9.991054 20 C 6.218570 8.288063 2.455724 5.377842 7.513922 21 C 7.225918 9.252766 3.729503 4.819497 8.479144 22 C 7.968884 10.078048 4.867718 3.501293 9.177931 23 C 7.829001 10.035713 5.070850 2.586439 9.009759 24 C 6.910318 9.155404 4.228682 3.501697 8.107734 25 C 6.046747 8.245201 2.849257 4.820761 7.315544 26 C 3.623598 4.165871 4.410381 11.311540 4.260278 27 C 4.003132 4.542511 5.168120 11.526011 4.471470 28 C 4.966039 4.962065 6.510771 12.850485 5.126933 29 C 5.553753 5.069199 7.179011 13.910116 5.576054 30 C 5.283318 4.724751 6.658580 13.741114 5.402126 31 C 4.369142 4.260268 5.336463 12.503957 4.764632 32 H 2.094474 2.144663 6.881638 10.889339 1.077422 33 H 3.224400 2.146904 6.089144 12.468725 3.140440 34 H 3.495038 5.414607 1.963203 8.144248 4.741841 35 H 5.064006 5.867494 3.314918 10.914582 6.006619 36 H 7.349179 8.954212 3.340512 7.705569 8.580409 37 H 7.620850 9.509372 4.075697 5.620147 8.854067 38 H 8.837896 10.897284 5.825664 3.482906 10.014750 39 H 7.089019 9.347669 4.861876 3.484182 8.221012 40 H 5.505683 7.691253 2.492030 5.632210 6.768706 41 H 3.955901 4.916826 4.920315 10.751156 4.542621 42 H 6.465206 5.755099 8.247496 14.918043 6.342024 43 H 6.038558 5.194189 7.413558 14.630735 6.060870 44 H 3.283482 3.900034 3.763839 10.634481 4.106971 45 H 2.617365 4.195219 2.695277 8.931425 3.813704 46 H 5.622703 7.073839 2.924818 9.532002 6.710783 47 H 6.652377 7.841615 3.442813 10.485852 7.718583 48 H 5.881071 6.795665 4.132941 11.228251 6.762010 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560259 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054490 4.644412 4.772421 3.903910 4.683081 18 C 6.703019 4.263465 4.238715 3.656582 4.326141 19 C 10.730433 8.836423 8.881913 8.881637 9.192107 20 C 7.544259 5.242700 5.250234 4.912801 5.438267 21 C 8.530580 6.309419 6.508926 6.131034 6.725374 22 C 9.484770 7.380780 7.568032 7.321332 7.829564 23 C 9.563900 7.548911 7.585636 7.508455 7.869292 24 C 8.698722 6.687521 6.542272 6.558382 6.808794 25 C 7.652947 5.487332 5.288065 5.200207 5.508601 26 C 3.288781 2.527655 1.516856 2.516160 3.004353 27 C 4.020738 3.635618 2.525752 3.555134 3.568256 28 C 4.601415 4.770870 3.793463 4.696252 4.572378 29 C 4.613954 5.106092 4.334196 5.072473 5.081261 30 C 3.982183 4.384112 3.832061 4.406650 4.702471 31 C 3.266577 3.082081 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119499 6.636147 7.564198 33 H 1.077247 2.824507 3.701128 4.708875 5.897306 34 H 4.702445 2.635687 1.919557 2.480672 3.010679 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919312 5.584685 5.822188 4.936930 5.688741 37 H 8.706262 6.488309 6.815138 6.306693 7.009521 38 H 10.310800 8.253312 8.534864 8.253694 8.805584 39 H 9.002518 7.132185 6.871170 7.025579 7.144467 40 H 7.110895 4.981092 4.553580 4.566513 4.737011 41 H 4.528534 3.894212 2.722211 3.780572 3.654790 42 H 5.437338 6.153093 5.413544 6.115784 6.037550 43 H 4.438193 5.042315 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846153 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192048 5.723102 10.259295 6.735350 27 C 4.828303 7.188270 6.530939 10.535845 7.363988 28 C 6.071711 8.467167 7.875496 11.878826 8.740174 29 C 6.522820 8.911507 8.508114 12.900158 9.518454 30 C 5.828942 8.134684 7.910538 12.683252 9.047373 31 C 4.499867 6.781644 6.560179 11.427220 7.714894 32 H 7.058354 8.499345 7.730621 10.101935 8.036088 33 H 5.474574 7.183828 7.018310 11.441241 8.011370 34 H 2.471884 4.215841 3.205206 7.089147 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756133 4.032374 2.676903 4.580454 2.144324 41 H 4.848316 7.103295 6.269614 9.803103 6.921679 42 H 7.580029 9.971269 9.580132 13.922533 10.586926 43 H 6.474262 8.684001 8.601409 13.555840 9.809054 44 H 3.044836 4.662689 4.599774 9.536063 5.744257 45 H 2.631275 3.929381 3.454797 7.854761 4.314310 46 H 2.745179 4.782773 4.140800 8.473212 5.014655 47 H 2.699150 4.526646 4.395809 9.381805 5.560738 48 H 3.427842 5.713703 5.375102 10.150657 6.475180 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054215 9.000452 7.886269 6.675569 27 C 8.707196 9.619739 9.370680 8.140693 7.048271 28 C 10.084170 11.001243 10.734293 9.485971 8.414381 29 C 10.820555 11.834400 11.695286 10.506544 9.357647 30 C 10.279459 11.387152 11.408390 10.317628 9.086625 31 C 8.923404 10.050462 10.127074 9.085929 7.826823 32 H 8.961980 9.525605 9.241069 8.344314 7.703700 33 H 8.978494 10.028907 10.215426 9.381246 8.253472 34 H 5.150190 6.028439 5.845085 4.704527 3.519375 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287240 9.088099 8.706867 7.420460 6.425482 42 H 11.895136 12.900328 12.735461 11.527312 10.398110 43 H 10.990089 12.148002 12.254043 11.213264 9.952421 44 H 6.707669 7.877603 8.207134 7.446382 6.198525 45 H 5.309640 6.355462 6.568336 5.797387 4.631558 46 H 6.363198 7.338807 7.212722 6.061516 4.841821 47 H 6.749452 7.894709 8.044368 7.084353 5.783806 48 H 7.780928 8.868501 8.852826 7.736644 6.467097 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140956 5.140116 5.716546 6.264128 6.259529 33 H 3.391205 4.303518 4.732778 4.444653 3.555375 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235027 8.256940 9.529092 9.938332 9.113070 37 H 8.325907 9.154330 10.513643 11.135360 10.472040 38 H 10.034672 10.647025 12.029428 12.830505 12.335109 39 H 8.102661 8.174851 9.471862 10.586606 10.537723 40 H 5.847109 6.099535 7.447740 8.446293 8.271490 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196981 5.175520 5.236264 4.262825 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360044 3.611981 4.716916 5.485405 5.324398 47 H 3.996064 4.611341 5.522886 5.913110 5.448199 48 H 2.664159 3.039033 3.795494 4.215036 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720927 0.000000 33 H 2.930140 4.152623 0.000000 34 H 4.416303 5.385348 5.244196 0.000000 35 H 2.803854 7.005383 4.399700 3.489750 0.000000 36 H 7.763251 9.346543 8.018292 5.252159 5.199633 37 H 9.097925 9.409913 9.050687 5.697540 6.828510 38 H 10.983887 10.346178 10.833165 7.058329 8.936545 39 H 9.378734 8.349596 9.753920 4.965058 8.038297 40 H 7.068438 7.169760 7.725657 2.692917 5.585118 41 H 3.358287 5.065726 5.002531 3.154103 4.414042 42 H 3.376724 6.948084 5.218383 6.904250 5.946839 43 H 2.129348 6.938521 3.783353 6.532513 4.530010 44 H 2.971429 5.153166 2.542289 3.533474 2.451455 45 H 4.131067 4.681268 3.705986 2.394660 3.255361 46 H 4.353229 7.438346 6.390440 2.554059 3.054014 47 H 4.500980 8.580169 6.691435 3.838817 2.508830 48 H 3.199623 7.596607 5.773584 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264137 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768317 4.285667 4.942264 2.466164 0.000000 41 H 8.176548 8.845193 10.139088 7.350623 5.424774 42 H 10.993529 12.213379 13.901202 11.568678 9.467824 43 H 9.609603 11.098066 13.062261 11.487137 9.183543 44 H 5.522801 6.718540 8.684814 7.984351 5.778383 45 H 4.826114 5.501563 7.205789 6.319661 4.273409 46 H 5.800381 6.802814 8.359029 6.286906 3.970199 47 H 5.429799 6.937244 8.818638 7.498712 5.131850 48 H 6.718277 8.072712 9.857308 7.990363 5.624810 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372013 6.437113 6.187961 4.651479 4.331314 47 H 4.720721 6.816598 6.074779 4.767090 4.906079 48 H 3.316140 5.104179 4.705440 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971641279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573135173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3127 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1364 31. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000103 0.000005402 0.000002067 2 9 0.000002787 0.000004147 0.000001942 3 9 -0.000002577 -0.000002194 -0.000001150 4 8 -0.000001029 -0.000001236 -0.000000597 5 7 0.000004649 -0.000001173 0.000000150 6 7 0.000004386 -0.000003540 -0.000000804 7 7 0.000007026 -0.000002901 -0.000000169 8 7 -0.000001389 0.000001206 0.000000242 9 7 -0.000003586 -0.000007203 -0.000003223 10 6 0.000005950 -0.000004589 -0.000000875 11 6 0.000006141 -0.000000815 0.000000481 12 6 0.000003038 0.000000569 0.000000608 13 6 0.000000281 0.000000655 0.000000318 14 6 -0.000001096 0.000003055 0.000001022 15 6 -0.000003845 0.000003290 0.000000747 16 6 -0.000000857 0.000002999 0.000001026 17 6 -0.000000372 0.000003818 0.000001406 18 6 -0.000001054 0.000001605 0.000000402 19 6 -0.000003131 -0.000005752 -0.000002567 20 6 -0.000001577 -0.000000309 -0.000000271 21 6 -0.000000921 -0.000000113 -0.000000157 22 6 -0.000001385 -0.000001901 -0.000000906 23 6 -0.000002595 -0.000003900 -0.000001841 24 6 -0.000003330 -0.000004088 -0.000001954 25 6 -0.000002803 -0.000002294 -0.000001254 26 6 0.000000219 0.000000843 0.000000357 27 6 -0.000001139 -0.000000767 -0.000000469 28 6 -0.000001166 -0.000000672 -0.000000386 29 6 -0.000000009 0.000001093 0.000000406 30 6 0.000001364 0.000002717 0.000001162 31 6 0.000001362 0.000002610 0.000001167 32 1 0.000006309 -0.000006378 -0.000001590 33 1 0.000006545 0.000000867 0.000001196 34 1 -0.000001265 -0.000001124 -0.000000602 35 1 -0.000000092 0.000004575 0.000001711 36 1 0.000000075 0.000004566 0.000001740 37 1 0.000000095 0.000001404 0.000000541 38 1 -0.000000838 -0.000001750 -0.000000755 39 1 -0.000004287 -0.000005625 -0.000002690 40 1 -0.000003388 -0.000002431 -0.000001368 41 1 -0.000002162 -0.000002100 -0.000001079 42 1 -0.000000088 0.000001123 0.000000404 43 1 0.000002382 0.000004057 0.000001857 44 1 0.000003843 0.000002262 0.000001353 45 1 0.000002977 0.000000045 0.000000433 46 1 -0.000004793 0.000001706 0.000000017 47 1 -0.000004750 0.000004845 0.000001204 48 1 -0.000004008 0.000003399 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007203 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000018 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 43 DE= 9.09D-13 DEPred=-4.32D-11 R=-2.11D-02 Trust test=-2.11D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00166 0.00237 0.00310 0.00355 0.00681 Eigenvalues --- 0.00849 0.01134 0.01340 0.01686 0.01783 Eigenvalues --- 0.01834 0.01891 0.01943 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02242 Eigenvalues --- 0.02249 0.02257 0.02270 0.02274 0.02282 Eigenvalues --- 0.02297 0.02312 0.02316 0.02324 0.02572 Eigenvalues --- 0.02596 0.02672 0.03461 0.03846 0.04715 Eigenvalues --- 0.04833 0.04970 0.05385 0.05449 0.05612 Eigenvalues --- 0.05698 0.05932 0.06008 0.06553 0.06935 Eigenvalues --- 0.07521 0.08293 0.08519 0.09627 0.12758 Eigenvalues --- 0.15483 0.15573 0.15756 0.15898 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16054 0.16077 0.16138 0.16532 0.17088 Eigenvalues --- 0.19150 0.19418 0.20656 0.22057 0.22246 Eigenvalues --- 0.22830 0.22942 0.23088 0.23620 0.24008 Eigenvalues --- 0.24233 0.24596 0.24881 0.24990 0.25040 Eigenvalues --- 0.25164 0.25679 0.25815 0.26282 0.26471 Eigenvalues --- 0.29520 0.29998 0.30488 0.31319 0.32747 Eigenvalues --- 0.33710 0.34231 0.34804 0.34960 0.35014 Eigenvalues --- 0.35090 0.35209 0.35371 0.35845 0.35949 Eigenvalues --- 0.35977 0.35993 0.36031 0.36089 0.36192 Eigenvalues --- 0.36393 0.36485 0.36583 0.36996 0.38474 Eigenvalues --- 0.39182 0.40183 0.41498 0.42308 0.42917 Eigenvalues --- 0.43265 0.43968 0.46111 0.46374 0.46824 Eigenvalues --- 0.47240 0.47593 0.47635 0.48020 0.48414 Eigenvalues --- 0.48848 0.49348 0.50309 0.52385 0.52779 Eigenvalues --- 0.53485 0.53920 0.54550 0.55840 0.60173 Eigenvalues --- 0.63667 0.67310 1.28939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.74040879D-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: 0.80759 0.19241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R37 2.64316 0.00000 -0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 -0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 0.00000 0.00000 2.21683 A15 1.97149 -0.00000 -0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 -0.00000 0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 -0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86726 0.00000 -0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 -0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 -0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 0.00000 0.00000 1.91612 A31 1.91171 0.00000 -0.00000 0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 0.00000 -0.00000 1.89724 A33 1.91830 0.00000 -0.00000 0.00000 0.00000 1.91830 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 0.00000 -0.00000 2.15073 A41 2.14660 0.00000 0.00000 -0.00000 0.00000 2.14660 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 -0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 0.00000 2.24828 A45 1.98931 0.00000 -0.00000 0.00000 0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A50 2.07557 0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 0.00000 2.09863 A53 2.07612 0.00000 -0.00000 0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.230999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902447 8.102862 6.706418 2 9 0 -1.699271 11.030199 3.033324 3 9 0 2.320430 9.171558 -0.074991 4 8 0 1.177584 8.315596 4.491140 5 7 0 1.079841 11.286282 4.981158 6 7 0 2.365010 11.070272 5.328361 7 7 0 2.159989 13.023986 4.212445 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576368 4.014615 12.029192 10 6 0 2.968604 12.139592 4.846951 11 6 0 0.978614 12.447410 4.314612 12 6 0 0.046892 10.313638 5.240530 13 6 0 0.063549 9.133602 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261726 7.089070 3.486856 16 6 0 -1.427505 7.895018 5.824001 17 6 0 -2.170449 7.374831 8.072028 18 6 0 -0.877061 7.027925 7.795429 19 6 0 2.820371 4.524964 11.313527 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208793 6.272124 10.078868 22 6 0 0.686809 5.661123 10.934427 23 6 0 1.889665 5.153238 10.432871 24 6 0 2.180764 5.263848 9.070546 25 6 0 1.275260 5.874586 8.223256 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221018 9.172601 1.994428 28 6 0 1.316973 9.629085 0.693061 29 6 0 0.422667 10.534042 0.153057 30 6 0 -0.605851 11.000358 0.960019 31 6 0 -0.699047 10.542224 2.258828 32 1 0 4.029078 12.289087 4.964781 33 1 0 0.039479 12.822862 3.943773 34 1 0 0.993770 7.855463 5.327936 35 1 0 -2.085063 8.974376 4.124949 36 1 0 -2.727328 7.232070 8.981702 37 1 0 -1.126511 6.675019 10.482832 38 1 0 0.465377 5.580090 11.988530 39 1 0 3.109690 4.870414 8.684145 40 1 0 1.494094 5.955026 7.169076 41 1 0 1.937961 8.466334 2.381122 42 1 0 0.532953 10.865645 -0.868445 43 1 0 -1.330827 11.713263 0.596407 44 1 0 -0.907587 10.831379 5.208795 45 1 0 0.198780 9.920677 6.242960 46 1 0 -0.410927 6.452187 3.721428 47 1 0 -2.176950 6.517096 3.627396 48 1 0 -1.196985 7.386887 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382313 3.403396 5.619231 3.012415 0.000000 6 N 6.200860 4.667675 5.727418 3.114347 1.348655 7 N 7.487697 4.501044 5.766198 4.817855 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523117 9 N 9.328490 12.568868 13.216758 9.004157 10.429984 10 C 7.363562 5.129235 5.784018 4.237606 2.076915 11 C 6.297496 3.289567 5.639175 4.140366 1.342665 12 C 3.966731 2.904188 5.893054 2.414999 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753041 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242777 9.474711 4.991706 5.951244 18 C 2.538429 6.274701 8.761428 4.098535 5.466552 19 C 8.171747 11.458928 12.310123 7.975751 9.425697 20 C 3.975516 7.546835 9.489564 4.772257 6.241993 21 C 4.688368 8.631367 10.858386 6.109053 7.265604 22 C 6.059777 9.846207 11.670439 6.985917 8.199895 23 C 6.749154 10.108039 11.258225 6.768437 8.245679 24 C 6.283959 9.206168 9.946384 5.593791 7.362393 25 C 4.971845 7.897062 8.990178 4.460579 6.311564 26 C 5.203826 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603293 29 C 7.740385 3.611749 2.347312 4.930554 4.930345 30 C 6.833076 2.344152 3.602621 4.780941 4.369539 31 C 5.530507 1.355880 4.054957 3.669173 3.336037 32 H 8.282742 6.174894 6.167477 4.913653 3.115106 33 H 6.210115 2.658159 5.889416 4.680848 2.125935 34 H 4.140280 4.753595 5.716970 0.972490 3.449373 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442511 7.132032 10.548230 6.048761 6.850950 37 H 4.410667 8.648168 11.383397 6.625762 7.510003 38 H 6.753319 10.704443 12.722751 8.012558 9.057673 39 H 7.106751 9.643695 9.790058 5.760521 7.680870 40 H 4.914959 7.284189 7.969028 3.583826 5.777619 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498189 2.587387 5.970213 5.890151 43 H 7.268921 2.557516 4.499190 5.745015 5.021919 44 H 3.696910 2.323568 6.410420 3.345464 2.051494 45 H 3.624479 3.890424 6.706644 2.569672 2.057496 46 H 4.224046 4.805363 5.409999 2.566732 5.213231 47 H 3.538556 4.577029 6.401582 3.903018 5.931652 48 H 4.648391 3.725027 4.678876 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687454 0.000000 9 N 9.805652 12.011513 7.606904 0.000000 10 C 1.318912 1.355953 6.150978 10.861364 0.000000 11 C 2.201430 1.318532 5.760397 11.720712 2.082834 12 C 2.440057 3.587216 3.289149 9.910642 3.467768 13 C 3.199077 4.419373 2.954252 9.961465 4.224324 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691601 6.888965 3.133194 10.287416 6.727059 16 C 4.971023 6.463245 1.301480 8.865702 6.188442 17 C 6.461763 8.097038 2.300805 7.744424 7.714528 18 C 5.739166 7.616705 1.376340 6.843816 7.043565 19 C 8.880913 11.094812 6.465149 1.159381 9.991053 20 C 6.218574 8.288062 2.455724 5.377842 7.513925 21 C 7.225926 9.252767 3.729503 4.819497 8.479151 22 C 7.968890 10.078048 4.867718 3.501293 9.177936 23 C 7.829001 10.035709 5.070850 2.586439 9.009759 24 C 6.910315 9.155398 4.228682 3.501697 8.107731 25 C 6.046744 8.245197 2.849258 4.820761 7.315542 26 C 3.623590 4.165871 4.410380 11.311539 4.260272 27 C 4.003122 4.542513 5.168121 11.526013 4.471463 28 C 4.966026 4.962065 6.510772 12.850487 5.126922 29 C 5.553739 5.069195 7.179011 13.910117 5.576041 30 C 5.283306 4.724745 6.658579 13.741112 5.402113 31 C 4.369132 4.260264 5.336462 12.503954 4.764623 32 H 2.094474 2.144663 6.881641 10.889341 1.077422 33 H 3.224400 2.146904 6.089140 12.468713 3.140440 34 H 3.495038 5.414611 1.963203 8.144248 4.741843 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349190 8.954215 3.340512 7.705569 8.580418 37 H 7.620862 9.509375 4.075697 5.620147 8.854077 38 H 8.837904 10.897284 5.825664 3.482906 10.014757 39 H 7.089010 9.347661 4.861877 3.484182 8.221005 40 H 5.505675 7.691247 2.492031 5.632210 6.768700 41 H 3.955892 4.916831 4.920316 10.751159 4.542616 42 H 6.465192 5.755095 8.247497 14.918044 6.342009 43 H 6.038546 5.194181 7.413557 14.630732 6.060857 44 H 3.283483 3.900033 3.763833 10.634470 4.106971 45 H 2.617367 4.195218 2.695274 8.931414 3.813706 46 H 5.622701 7.073842 2.924821 9.532010 6.710783 47 H 6.652375 7.841615 3.442817 10.485860 7.718582 48 H 5.881065 6.795665 4.132943 11.228257 6.762006 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438660 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054489 4.644413 4.772422 3.903910 4.683080 18 C 6.703017 4.263463 4.238715 3.656582 4.326142 19 C 10.730425 8.836415 8.881910 8.881638 9.192112 20 C 7.544255 5.242696 5.250233 4.912802 5.438271 21 C 8.530576 6.309416 6.508926 6.131034 6.725377 22 C 9.484765 7.380776 7.568031 7.321333 7.829567 23 C 9.563893 7.548904 7.585635 7.508456 7.869297 24 C 8.698714 6.687512 6.542269 6.558383 6.808800 25 C 7.652941 5.487324 5.288062 5.200208 5.508607 26 C 3.288785 2.527655 1.516856 2.516161 3.004353 27 C 4.020745 3.635617 2.525752 3.555135 3.568257 28 C 4.601421 4.770869 3.793463 4.696252 4.572379 29 C 4.613957 5.106091 4.334196 5.072474 5.081263 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701133 4.708876 5.897311 34 H 4.702449 2.635686 1.919557 2.480673 3.010680 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919311 5.584687 5.822190 4.936930 5.688740 37 H 8.706260 6.488309 6.815139 6.306693 7.009522 38 H 10.310795 8.253309 8.534863 8.253694 8.805587 39 H 9.002509 7.132174 6.871166 7.025580 7.144474 40 H 7.110888 4.981083 4.553577 4.566514 4.737018 41 H 4.528542 3.894212 2.722211 3.780572 3.654791 42 H 5.437341 6.153092 5.413544 6.115784 6.037552 43 H 4.438191 5.042315 4.676273 5.095198 5.453680 44 H 2.639862 1.086321 2.183123 2.664020 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182668 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723102 10.259294 6.735350 27 C 4.828304 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467168 7.875497 11.878828 8.740176 29 C 6.522821 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047372 31 C 4.499867 6.781644 6.560178 11.427217 7.714892 32 H 7.058357 8.499355 7.730628 10.101938 8.036095 33 H 5.474572 7.183823 7.018305 11.441230 8.011362 34 H 2.471885 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396671 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103297 6.269616 9.803106 6.921682 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684001 8.601408 13.555838 9.809053 44 H 3.044833 4.662687 4.599769 9.536053 5.744250 45 H 2.631278 3.929385 3.454795 7.854751 4.314304 46 H 2.745179 4.782772 4.140802 8.473219 5.014659 47 H 2.699150 4.526645 4.395812 9.381813 5.560743 48 H 3.427842 5.713702 5.375103 10.150662 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054215 9.000452 7.886268 6.675568 27 C 8.707198 9.619741 9.370682 8.140694 7.048272 28 C 10.084172 11.001245 10.734295 9.485973 8.414383 29 C 10.820555 11.834401 11.695286 10.506544 9.357647 30 C 10.279458 11.387151 11.408389 10.317627 9.086623 31 C 8.923403 10.050460 10.127072 9.085927 7.826821 32 H 8.961991 9.525615 9.241074 8.344313 7.703700 33 H 8.978486 10.028897 10.215416 9.381237 8.253464 34 H 5.150192 6.028440 5.845085 4.704525 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287243 9.088102 8.706870 7.420462 6.425484 42 H 11.895137 12.900329 12.735462 11.527313 10.398111 43 H 10.990087 12.148000 12.254041 11.213262 9.952420 44 H 6.707662 7.877595 8.207124 7.446371 6.198515 45 H 5.309637 6.355457 6.568328 5.797375 4.631547 46 H 6.363201 7.338811 7.212729 6.061524 4.841828 47 H 6.749456 7.894714 8.044375 7.084362 5.783814 48 H 7.780930 8.868504 8.852830 7.736650 6.467102 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140947 5.140105 5.716530 6.264110 6.259514 33 H 3.391215 4.303532 4.732793 4.444666 3.555384 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529093 9.938333 9.113070 37 H 8.325908 9.154332 10.513645 11.135361 10.472039 38 H 10.034673 10.647027 12.029430 12.830506 12.335108 39 H 8.102659 8.174852 9.471864 10.586607 10.537722 40 H 5.847107 6.099535 7.447741 8.446293 8.271489 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196982 5.175522 5.236265 4.262827 45 H 3.443816 4.433351 5.668929 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324400 47 H 3.996065 4.611342 5.522887 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720916 0.000000 33 H 2.930148 4.152623 0.000000 34 H 4.416303 5.385350 5.244199 0.000000 35 H 2.803854 7.005380 4.399699 3.489750 0.000000 36 H 7.763251 9.346555 8.018285 5.252161 5.199632 37 H 9.097924 9.409928 9.050679 5.697543 6.828509 38 H 10.983886 10.346190 10.833155 7.058331 8.936544 39 H 9.378731 8.349591 9.753910 4.965056 8.038298 40 H 7.068436 7.169755 7.725649 2.692914 5.585118 41 H 3.358287 5.065719 5.002544 3.154103 4.414042 42 H 3.376724 6.948064 5.218395 6.904250 5.946839 43 H 2.129348 6.938504 3.783359 6.532513 4.530009 44 H 2.971431 5.153166 2.542286 3.533472 2.451455 45 H 4.131067 4.681270 3.705984 2.394657 3.255364 46 H 4.353230 7.438345 6.390446 2.554060 3.054014 47 H 4.500980 8.580167 6.691437 3.838818 2.508830 48 H 3.199625 7.596601 5.773591 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845196 10.139092 7.350624 5.424775 42 H 10.993529 12.213380 13.901203 11.568679 9.467825 43 H 9.609603 11.098064 13.062259 11.487135 9.183542 44 H 5.522799 6.718535 8.684807 7.984340 5.778373 45 H 4.826118 5.501564 7.205785 6.319647 4.273396 46 H 5.800380 6.802815 8.359033 6.286915 3.970207 47 H 5.429797 6.937245 8.818642 7.498722 5.131860 48 H 6.718276 8.072713 9.857310 7.990370 5.624816 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372014 6.437115 6.187964 4.651478 4.331314 47 H 4.720722 6.816599 6.074781 4.767089 4.906081 48 H 3.316140 5.104181 4.705443 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972811268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574305140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000006 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3127 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2992 2889. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000115 0.000005403 0.000002056 2 9 0.000002804 0.000004128 0.000001927 3 9 -0.000002539 -0.000002211 -0.000001175 4 8 -0.000001000 -0.000001260 -0.000000624 5 7 0.000004502 -0.000001205 0.000000143 6 7 0.000004370 -0.000003514 -0.000000728 7 7 0.000007082 -0.000002927 -0.000000201 8 7 -0.000001398 0.000001168 0.000000236 9 7 -0.000003522 -0.000007268 -0.000003168 10 6 0.000005981 -0.000004481 -0.000000897 11 6 0.000006167 -0.000000900 0.000000468 12 6 0.000003013 0.000000576 0.000000620 13 6 0.000000230 0.000000762 0.000000307 14 6 -0.000001066 0.000003047 0.000001010 15 6 -0.000003844 0.000003268 0.000000721 16 6 -0.000000890 0.000003059 0.000001024 17 6 -0.000000294 0.000003828 0.000001394 18 6 -0.000001088 0.000001594 0.000000487 19 6 -0.000003306 -0.000005615 -0.000002732 20 6 -0.000001596 -0.000000290 -0.000000324 21 6 -0.000000880 -0.000000116 -0.000000119 22 6 -0.000001302 -0.000001927 -0.000000921 23 6 -0.000002573 -0.000003927 -0.000001772 24 6 -0.000003345 -0.000004108 -0.000001882 25 6 -0.000002795 -0.000002319 -0.000001241 26 6 0.000000182 0.000000864 0.000000341 27 6 -0.000001189 -0.000000742 -0.000000414 28 6 -0.000001213 -0.000000626 -0.000000401 29 6 -0.000000006 0.000001079 0.000000408 30 6 0.000001348 0.000002698 0.000001223 31 6 0.000001442 0.000002551 0.000001165 32 1 0.000006297 -0.000006384 -0.000001579 33 1 0.000006570 0.000000868 0.000001187 34 1 -0.000001264 -0.000001137 -0.000000588 35 1 -0.000000085 0.000004560 0.000001720 36 1 0.000000073 0.000004566 0.000001740 37 1 0.000000087 0.000001416 0.000000541 38 1 -0.000000840 -0.000001732 -0.000000792 39 1 -0.000004308 -0.000005632 -0.000002703 40 1 -0.000003391 -0.000002441 -0.000001382 41 1 -0.000002145 -0.000002108 -0.000001077 42 1 -0.000000089 0.000001118 0.000000406 43 1 0.000002375 0.000004057 0.000001844 44 1 0.000003907 0.000002251 0.000001367 45 1 0.000002976 0.000000059 0.000000407 46 1 -0.000004800 0.000001713 0.000000015 47 1 -0.000004748 0.000004847 0.000001206 48 1 -0.000004008 0.000003392 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007268 RMS 0.000002681 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 0.000000027 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 44 DE= -3.23D-11 DEPred=-2.23D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00211 0.00235 0.00290 0.00353 0.00678 Eigenvalues --- 0.00851 0.01131 0.01341 0.01685 0.01780 Eigenvalues --- 0.01830 0.01886 0.01943 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02249 0.02257 0.02269 0.02275 0.02282 Eigenvalues --- 0.02297 0.02312 0.02316 0.02324 0.02572 Eigenvalues --- 0.02579 0.02668 0.03460 0.03821 0.04712 Eigenvalues --- 0.04834 0.04967 0.05385 0.05444 0.05609 Eigenvalues --- 0.05697 0.05918 0.05996 0.06546 0.06880 Eigenvalues --- 0.07516 0.08250 0.08487 0.09624 0.12745 Eigenvalues --- 0.15441 0.15512 0.15730 0.15898 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16049 0.16078 0.16139 0.16507 0.17087 Eigenvalues --- 0.19140 0.19420 0.20696 0.22057 0.22251 Eigenvalues --- 0.22798 0.22936 0.23091 0.23615 0.24016 Eigenvalues --- 0.24251 0.24603 0.24879 0.24987 0.25035 Eigenvalues --- 0.25167 0.25680 0.25803 0.26251 0.26451 Eigenvalues --- 0.29476 0.30000 0.30461 0.31308 0.32733 Eigenvalues --- 0.33702 0.34257 0.34798 0.34958 0.35013 Eigenvalues --- 0.35088 0.35187 0.35370 0.35843 0.35949 Eigenvalues --- 0.35977 0.35993 0.36031 0.36086 0.36184 Eigenvalues --- 0.36393 0.36486 0.36583 0.37003 0.38490 Eigenvalues --- 0.39172 0.40177 0.41490 0.42307 0.42917 Eigenvalues --- 0.43256 0.43948 0.46108 0.46374 0.46807 Eigenvalues --- 0.47220 0.47561 0.47612 0.48016 0.48379 Eigenvalues --- 0.48846 0.49330 0.50303 0.52350 0.52747 Eigenvalues --- 0.53454 0.53917 0.54547 0.55847 0.60172 Eigenvalues --- 0.63637 0.67410 1.28914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.50970887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10976249D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.287433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902436 8.102888 6.706428 2 9 0 -1.699285 11.030186 3.033306 3 9 0 2.320446 9.171561 -0.074979 4 8 0 1.177586 8.315616 4.491151 5 7 0 1.079825 11.286295 4.981163 6 7 0 2.364986 11.070298 5.328403 7 7 0 2.159984 13.023990 4.212444 8 7 0 -0.480228 7.326218 6.511740 9 7 0 3.576362 4.014574 12.029170 10 6 0 2.968587 12.139613 4.846989 11 6 0 0.978609 12.447410 4.314593 12 6 0 0.046874 10.313652 5.240526 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257825 8.318817 4.395546 15 6 0 -1.261710 7.089065 3.486862 16 6 0 -1.427503 7.895023 5.824003 17 6 0 -2.170437 7.374857 8.072038 18 6 0 -0.877056 7.027934 7.795432 19 6 0 2.820368 4.524933 11.313510 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208771 6.272152 10.078873 22 6 0 0.686829 5.661141 10.934426 23 6 0 1.889665 5.153218 10.432859 24 6 0 2.180746 5.263801 9.070528 25 6 0 1.275244 5.874550 8.223243 26 6 0 0.192236 9.629928 2.811445 27 6 0 1.221025 9.172607 1.994436 28 6 0 1.316981 9.629083 0.693066 29 6 0 0.422670 10.534029 0.153052 30 6 0 -0.605856 11.000341 0.960006 31 6 0 -0.699054 10.542214 2.258818 32 1 0 4.029057 12.289116 4.964844 33 1 0 0.039482 12.822851 3.943722 34 1 0 0.993770 7.855480 5.327945 35 1 0 -2.085065 8.974367 4.124944 36 1 0 -2.727312 7.232104 8.981716 37 1 0 -1.126472 6.675078 10.482844 38 1 0 0.465411 5.580130 11.988534 39 1 0 3.109655 4.870338 8.684119 40 1 0 1.494063 5.954969 7.169059 41 1 0 1.937973 8.466348 2.381137 42 1 0 0.532958 10.865626 -0.868451 43 1 0 -1.330836 11.713237 0.596386 44 1 0 -0.907606 10.831390 5.208777 45 1 0 0.198752 9.920695 6.242959 46 1 0 -0.410907 6.452189 3.721441 47 1 0 -2.176930 6.517085 3.627401 48 1 0 -1.196968 7.386878 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647503 4.215518 4.784173 0.000000 5 N 5.382288 3.403409 5.619236 3.012408 0.000000 6 N 6.200824 4.667696 5.727454 3.114351 1.348655 7 N 7.487677 4.501065 5.766191 4.817839 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523123 9 N 9.328489 12.568884 13.216742 9.004156 10.430007 10 C 7.363530 5.129260 5.784046 4.237600 2.076915 11 C 6.297481 3.289580 5.639154 4.140349 1.342665 12 C 3.966709 2.904189 5.893055 2.414999 1.442322 13 C 3.993439 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822759 15 C 3.753055 3.991194 5.464004 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300907 17 C 1.711941 6.242775 9.474707 4.991697 5.951224 18 C 2.538429 6.274706 8.761422 4.098530 5.466547 19 C 8.171747 11.458942 12.310107 7.975750 9.425717 20 C 3.975516 7.546843 9.489555 4.772253 6.241997 21 C 4.688369 8.631369 10.858371 6.109039 7.265587 22 C 6.059778 9.846212 11.670422 6.985905 8.199887 23 C 6.749153 10.108052 11.258211 6.768435 8.245694 24 C 6.283957 9.206188 9.946376 5.593800 7.362430 25 C 4.971843 7.897079 8.990173 4.460589 6.311597 26 C 5.203820 2.363852 3.615359 2.349413 2.870373 27 C 6.352173 3.613595 2.343332 2.640058 3.661715 28 C 7.502885 4.066654 1.343935 4.021204 4.603300 29 C 7.740382 3.611749 2.347312 4.930554 4.930356 30 C 6.833072 2.344152 3.602620 4.780941 4.369552 31 C 5.530501 1.355880 4.054957 3.669173 3.336049 32 H 8.282706 6.174921 6.167521 4.913651 3.115106 33 H 6.210111 2.658160 5.889369 4.680825 2.125935 34 H 4.140272 4.753596 5.716968 0.972490 3.449371 35 H 2.844579 2.359426 6.089891 3.348575 4.011814 36 H 2.442512 7.132030 10.548226 6.048752 6.850926 37 H 4.410669 8.648162 11.383378 6.625741 7.509965 38 H 6.753321 10.704445 12.722731 8.012542 9.057654 39 H 7.106749 9.643720 9.790054 5.760539 7.680925 40 H 4.914955 7.284212 7.969030 3.583852 5.777674 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764329 4.498188 2.587387 5.970213 5.890162 43 H 7.268917 2.557516 4.499190 5.745015 5.021935 44 H 3.696894 2.323565 6.410416 3.345464 2.051494 45 H 3.624444 3.890423 6.706648 2.569674 2.057495 46 H 4.224059 4.805362 5.409998 2.566735 5.213230 47 H 3.538579 4.577027 6.401582 3.903020 5.931652 48 H 4.648403 3.725024 4.678876 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849089 6.687457 0.000000 9 N 9.805659 12.011532 7.606902 0.000000 10 C 1.318912 1.355953 6.150975 10.861371 0.000000 11 C 2.201429 1.318531 5.760405 11.720740 2.082834 12 C 2.440057 3.587216 3.289161 9.910669 3.467768 13 C 3.199086 4.419368 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008401 5.715317 15 C 5.691610 6.888962 3.133183 10.287393 6.727064 16 C 4.971012 6.463241 1.301480 8.865701 6.188433 17 C 6.461725 8.097020 2.300805 7.744424 7.714494 18 C 5.739144 7.616699 1.376340 6.843815 7.043547 19 C 8.880916 11.094828 6.465147 1.159381 9.991057 20 C 6.218560 8.288062 2.455724 5.377841 7.513912 21 C 7.225883 9.252746 3.729502 4.819497 8.479110 22 C 7.968857 10.078034 4.867716 3.501293 9.177903 23 C 7.829000 10.035721 5.070848 2.586439 9.009758 24 C 6.910344 9.155432 4.228682 3.501696 8.107760 25 C 6.046771 8.245227 2.849258 4.820761 7.315567 26 C 3.623615 4.165872 4.410381 11.311541 4.260291 27 C 4.003151 4.542506 5.168118 11.526006 4.471483 28 C 4.966062 4.962063 6.510769 12.850478 5.126952 29 C 5.553777 5.069205 7.179010 13.910114 5.576078 30 C 5.283341 4.724763 6.658581 13.741116 5.402149 31 C 4.369161 4.260278 5.336465 12.503961 4.764651 32 H 2.094474 2.144663 6.881634 10.889338 1.077422 33 H 3.224400 2.146904 6.089153 12.468750 3.140440 34 H 3.495038 5.414600 1.963202 8.144247 4.741837 35 H 5.064010 5.867499 3.314919 10.914582 6.006624 36 H 7.349145 8.954192 3.340512 7.705568 8.580377 37 H 7.620794 9.509332 4.075695 5.620148 8.854012 38 H 8.837855 10.897257 5.825662 3.482906 10.014708 39 H 7.089067 9.347716 4.861877 3.484181 8.221060 40 H 5.505734 7.691299 2.492031 5.632210 6.768755 41 H 3.955916 4.916815 4.920312 10.751147 4.542627 42 H 6.465232 5.755107 8.247495 14.918038 6.342049 43 H 6.038581 5.194206 7.413560 14.630740 6.060896 44 H 3.283481 3.900036 3.763853 10.634505 4.106971 45 H 2.617359 4.195219 2.695286 8.931448 3.813701 46 H 5.622708 7.073835 2.924808 9.531981 6.710785 47 H 6.652381 7.841615 3.442805 10.485832 7.718586 48 H 5.881081 6.795664 4.132934 11.228233 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054480 4.644400 4.772415 3.903910 4.683087 18 C 6.703019 4.263465 4.238714 3.656582 4.326138 19 C 10.730450 8.836440 8.881916 8.881634 9.192091 20 C 7.544265 5.242707 5.250235 4.912800 5.438260 21 C 8.530569 6.309412 6.508918 6.131032 6.725372 22 C 9.484766 7.380779 7.568027 7.321330 7.829558 23 C 9.563914 7.548926 7.585639 7.508452 7.869278 24 C 8.698753 6.687549 6.542283 6.558380 6.808775 25 C 7.652976 5.487360 5.288076 5.200206 5.508583 26 C 3.288775 2.527655 1.516856 2.516161 3.004353 27 C 4.020725 3.635618 2.525752 3.555135 3.568257 28 C 4.601404 4.770870 3.793463 4.696252 4.572378 29 C 4.613948 5.106093 4.334196 5.072473 5.081260 30 C 3.982184 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701118 4.708872 5.897298 34 H 4.702440 2.635690 1.919557 2.480671 3.010676 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919300 5.584671 5.822182 4.936931 5.688749 37 H 8.706235 6.488287 6.815123 6.306689 7.009525 38 H 10.310786 8.253304 8.534855 8.253691 8.805581 39 H 9.002563 7.132225 6.871187 7.025578 7.144442 40 H 7.110939 4.981135 4.553601 4.566512 4.736985 41 H 4.528519 3.894212 2.722211 3.780573 3.654792 42 H 5.437333 6.153093 5.413544 6.115784 6.037550 43 H 4.438198 5.042316 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212737 46 H 6.182658 4.174695 2.771825 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709261 1.398247 26 C 3.835225 6.192044 5.723101 10.259296 6.735350 27 C 4.828302 7.188267 6.530936 10.535839 7.363984 28 C 6.071711 8.467164 7.875493 11.878819 8.740170 29 C 6.522820 8.911505 8.508112 12.900156 9.518452 30 C 5.828942 8.134682 7.910538 12.683255 9.047374 31 C 4.499867 6.781641 6.560179 11.427224 7.714895 32 H 7.058346 8.499314 7.730602 10.101931 8.036073 33 H 5.474576 7.183828 7.018317 11.441265 8.011382 34 H 2.471882 4.215834 3.205201 7.089146 3.804141 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825318 2.718739 2.721930 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803094 6.921673 42 H 7.580028 9.971267 9.580130 13.922529 10.586924 43 H 6.474262 8.683999 8.601409 13.555845 9.809056 44 H 3.044839 4.662685 4.599782 9.536086 5.744271 45 H 2.631269 3.929362 3.454794 7.854782 4.314318 46 H 2.745178 4.782777 4.140795 8.473191 5.014644 47 H 2.699151 4.526656 4.395808 9.381787 5.560730 48 H 3.427843 5.713708 5.375099 10.150641 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000453 7.886276 6.675577 27 C 8.707185 9.619729 9.370675 8.140695 7.048274 28 C 10.084160 11.001233 10.734287 9.485971 8.414383 29 C 10.820547 11.834393 11.695283 10.506547 9.357650 30 C 10.279454 11.387148 11.408392 10.317635 9.086632 31 C 8.923400 10.050459 10.127077 9.085939 7.826833 32 H 8.961938 9.525568 9.241062 8.344336 7.703720 33 H 8.978494 10.028913 10.215447 9.381278 8.253502 34 H 5.150179 6.028430 5.845083 4.704534 3.519384 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287227 9.088085 8.706859 7.420458 6.425483 42 H 11.895128 12.900320 12.735458 11.527314 10.398112 43 H 10.990085 12.148000 12.254047 11.213274 9.952430 44 H 6.707671 7.877611 8.207155 7.446414 6.198556 45 H 5.309630 6.355461 6.568355 5.797423 4.631593 46 H 6.363192 7.338797 7.212704 6.061491 4.841797 47 H 6.749454 7.894706 8.044352 7.084328 5.783782 48 H 7.780925 8.868494 8.852811 7.736625 6.467079 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140973 5.140136 5.716574 6.264160 6.259560 33 H 3.391185 4.303492 4.732749 4.444628 3.555357 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949466 4.038497 36 H 7.235023 8.256936 9.529089 9.938330 9.113068 37 H 8.325893 9.154315 10.513628 11.135347 10.472029 38 H 10.034663 10.647011 12.029414 12.830495 12.335102 39 H 8.102674 8.174858 9.471867 10.586614 10.537736 40 H 5.847125 6.099546 7.447748 8.446302 8.271503 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360044 3.611983 4.716918 5.485405 5.324397 47 H 3.996064 4.611342 5.522887 5.913109 5.448197 48 H 2.664158 3.039033 3.795495 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720950 0.000000 33 H 2.930126 4.152623 0.000000 34 H 4.416303 5.385344 5.244189 0.000000 35 H 2.803854 7.005389 4.399701 3.489749 0.000000 36 H 7.763247 9.346505 8.018290 5.252151 5.199634 37 H 9.097914 9.409848 9.050673 5.697523 6.828508 38 H 10.983881 10.346124 10.833164 7.058317 8.936544 39 H 9.378749 8.349645 9.753963 4.965072 8.038299 40 H 7.068454 7.169809 7.725697 2.692941 5.585119 41 H 3.358287 5.065740 5.002504 3.154101 4.414043 42 H 3.376724 6.948120 5.218358 6.904249 5.946840 43 H 2.129348 6.938553 3.783341 6.532513 4.530010 44 H 2.971426 5.153165 2.542294 3.533479 2.451456 45 H 4.131068 4.681264 3.705991 2.394665 3.255356 46 H 4.353229 7.438350 6.390429 2.554056 3.054014 47 H 4.500978 8.580173 6.691429 3.838814 2.508830 48 H 3.199622 7.596619 5.773572 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845175 10.139071 7.350626 5.424783 42 H 10.993527 12.213366 13.901191 11.568684 9.467832 43 H 9.609601 11.098056 13.062256 11.487151 9.183557 44 H 5.522794 6.718528 8.684815 7.984393 5.778425 45 H 4.826092 5.501534 7.205779 6.319710 4.273461 46 H 5.800387 6.802815 8.359022 6.286874 3.970165 47 H 5.429812 6.937257 8.818640 7.498677 5.131813 48 H 6.718284 8.072714 9.857303 7.990338 5.624786 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245727 4.714968 0.000000 45 H 4.478133 7.181695 6.118548 1.767180 0.000000 46 H 3.372015 6.437113 6.187960 4.651481 4.331313 47 H 4.720723 6.816597 6.074777 4.767092 4.906075 48 H 3.316142 5.104178 4.705438 4.427652 4.776657 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971377852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572871759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3067 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2019 78. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000077 0.000005395 0.000002046 2 9 0.000002805 0.000004150 0.000001919 3 9 -0.000002515 -0.000002223 -0.000001190 4 8 -0.000000996 -0.000001222 -0.000000639 5 7 0.000004619 -0.000001207 0.000000155 6 7 0.000004420 -0.000003584 -0.000000792 7 7 0.000007103 -0.000002878 -0.000000108 8 7 -0.000001428 0.000001193 0.000000313 9 7 -0.000003556 -0.000007228 -0.000003191 10 6 0.000005915 -0.000004500 -0.000000947 11 6 0.000006116 -0.000000881 0.000000479 12 6 0.000002971 0.000000532 0.000000616 13 6 0.000000265 0.000000724 0.000000315 14 6 -0.000001034 0.000003090 0.000001023 15 6 -0.000003850 0.000003263 0.000000725 16 6 -0.000000869 0.000002996 0.000001047 17 6 -0.000000254 0.000003760 0.000001379 18 6 -0.000001064 0.000001600 0.000000474 19 6 -0.000003121 -0.000005745 -0.000002569 20 6 -0.000001609 -0.000000283 -0.000000351 21 6 -0.000000891 -0.000000116 -0.000000170 22 6 -0.000001430 -0.000001887 -0.000000891 23 6 -0.000002623 -0.000003894 -0.000001813 24 6 -0.000003315 -0.000004079 -0.000002009 25 6 -0.000002850 -0.000002277 -0.000001250 26 6 0.000000167 0.000000895 0.000000370 27 6 -0.000001141 -0.000000765 -0.000000459 28 6 -0.000001286 -0.000000589 -0.000000370 29 6 0.000000036 0.000001066 0.000000400 30 6 0.000001386 0.000002694 0.000001194 31 6 0.000001400 0.000002571 0.000001157 32 1 0.000006291 -0.000006392 -0.000001596 33 1 0.000006544 0.000000881 0.000001199 34 1 -0.000001277 -0.000001163 -0.000000554 35 1 -0.000000104 0.000004573 0.000001707 36 1 0.000000065 0.000004595 0.000001736 37 1 0.000000087 0.000001388 0.000000545 38 1 -0.000000842 -0.000001747 -0.000000768 39 1 -0.000004277 -0.000005625 -0.000002700 40 1 -0.000003371 -0.000002434 -0.000001359 41 1 -0.000002158 -0.000002112 -0.000001091 42 1 -0.000000098 0.000001121 0.000000420 43 1 0.000002377 0.000004062 0.000001848 44 1 0.000003889 0.000002234 0.000001352 45 1 0.000002983 0.000000083 0.000000415 46 1 -0.000004796 0.000001719 0.000000021 47 1 -0.000004747 0.000004842 0.000001205 48 1 -0.000004017 0.000003401 0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007228 RMS 0.000002680 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 0.000000024 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 45 DE= 3.59D-11 DEPred=-9.29D-12 R=-3.87D+00 Trust test=-3.87D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00174 0.00237 0.00306 0.00353 0.00680 Eigenvalues --- 0.00850 0.01135 0.01342 0.01686 0.01784 Eigenvalues --- 0.01834 0.01893 0.01944 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02249 0.02257 0.02270 0.02274 0.02282 Eigenvalues --- 0.02297 0.02312 0.02316 0.02324 0.02573 Eigenvalues --- 0.02589 0.02674 0.03460 0.03843 0.04715 Eigenvalues --- 0.04833 0.04974 0.05386 0.05450 0.05610 Eigenvalues --- 0.05698 0.05935 0.06015 0.06554 0.06945 Eigenvalues --- 0.07525 0.08275 0.08512 0.09623 0.12756 Eigenvalues --- 0.15432 0.15563 0.15750 0.15898 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16052 0.16078 0.16140 0.16522 0.17086 Eigenvalues --- 0.19158 0.19427 0.20685 0.22058 0.22255 Eigenvalues --- 0.22825 0.22940 0.23091 0.23618 0.24012 Eigenvalues --- 0.24241 0.24606 0.24883 0.24989 0.25038 Eigenvalues --- 0.25170 0.25686 0.25810 0.26301 0.26472 Eigenvalues --- 0.29515 0.29997 0.30499 0.31351 0.32724 Eigenvalues --- 0.33720 0.34228 0.34811 0.34960 0.35011 Eigenvalues --- 0.35089 0.35198 0.35372 0.35845 0.35949 Eigenvalues --- 0.35977 0.35994 0.36032 0.36089 0.36188 Eigenvalues --- 0.36393 0.36486 0.36588 0.37018 0.38486 Eigenvalues --- 0.39193 0.40187 0.41538 0.42312 0.42919 Eigenvalues --- 0.43259 0.43969 0.46108 0.46374 0.46828 Eigenvalues --- 0.47232 0.47561 0.47618 0.48020 0.48394 Eigenvalues --- 0.48846 0.49341 0.50322 0.52351 0.52768 Eigenvalues --- 0.53501 0.53920 0.54555 0.55849 0.60173 Eigenvalues --- 0.63652 0.67376 1.28976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.58329045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73736420D-03 Skip linear search -- no minimum in search direction. 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 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 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0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.309052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902450 8.102855 6.706415 2 9 0 -1.699267 11.030202 3.033329 3 9 0 2.320427 9.171558 -0.074993 4 8 0 1.177583 8.315589 4.491137 5 7 0 1.079845 11.286278 4.981156 6 7 0 2.365017 11.070264 5.328345 7 7 0 2.159986 13.023987 4.212446 8 7 0 -0.480230 7.326220 6.511741 9 7 0 3.576369 4.014626 12.029198 10 6 0 2.968607 12.139588 4.846937 11 6 0 0.978612 12.447411 4.314620 12 6 0 0.046897 10.313634 5.240531 13 6 0 0.063550 9.133599 4.239015 14 6 0 -1.257828 8.318818 4.395545 15 6 0 -1.261730 7.089071 3.486854 16 6 0 -1.427506 7.895017 5.824000 17 6 0 -2.170453 7.374824 8.072026 18 6 0 -0.877063 7.027922 7.795428 19 6 0 2.820372 4.524972 11.313531 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208798 6.272118 10.078867 22 6 0 0.686805 5.661120 10.934427 23 6 0 1.889665 5.153243 10.432874 24 6 0 2.180768 5.263858 9.070550 25 6 0 1.275263 5.874593 8.223259 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221017 9.172599 1.994427 28 6 0 1.316972 9.629086 0.693061 29 6 0 0.422668 10.534046 0.153059 30 6 0 -0.605849 11.000363 0.960023 31 6 0 -0.699045 10.542226 2.258832 32 1 0 4.029083 12.289081 4.964757 33 1 0 0.039474 12.822867 3.943793 34 1 0 0.993770 7.855458 5.327934 35 1 0 -2.085063 8.974378 4.124951 36 1 0 -2.727332 7.232061 8.981698 37 1 0 -1.126520 6.675008 10.482829 38 1 0 0.465369 5.580083 11.988530 39 1 0 3.109697 4.870430 8.684151 40 1 0 1.494100 5.955037 7.169080 41 1 0 1.937959 8.466329 2.381119 42 1 0 0.532954 10.865651 -0.868442 43 1 0 -1.330822 11.713270 0.596413 44 1 0 -0.907582 10.831375 5.208800 45 1 0 0.198789 9.920671 6.242960 46 1 0 -0.410932 6.452186 3.721425 47 1 0 -2.176955 6.517099 3.627394 48 1 0 -1.196990 7.386890 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848564 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647513 4.215518 4.784174 0.000000 5 N 5.382320 3.403391 5.619229 3.012418 0.000000 6 N 6.200871 4.667667 5.727402 3.114346 1.348655 7 N 7.487702 4.501037 5.766202 4.817862 2.185693 8 N 2.551119 5.225408 7.391483 2.794644 4.523116 9 N 9.328490 12.568863 13.216762 9.004156 10.429979 10 C 7.363571 5.129226 5.784007 4.237609 2.076915 11 C 6.297499 3.289563 5.639183 4.140374 1.342665 12 C 3.966738 2.904187 5.893053 2.415000 1.442322 13 C 3.993451 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753037 3.991195 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300912 17 C 1.711941 6.242778 9.474712 4.991708 5.951250 18 C 2.538429 6.274700 8.761430 4.098536 5.466554 19 C 8.171747 11.458923 12.310126 7.975751 9.425692 20 C 3.975516 7.546832 9.489566 4.772258 6.241993 21 C 4.688367 8.631366 10.858389 6.109056 7.265608 22 C 6.059777 9.846204 11.670443 6.985919 8.199897 23 C 6.749154 10.108034 11.258228 6.768437 8.245675 24 C 6.283959 9.206163 9.946386 5.593789 7.362385 25 C 4.971846 7.897057 8.990180 4.460576 6.311557 26 C 5.203827 2.363852 3.615359 2.349414 2.870364 27 C 6.352177 3.613595 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603290 29 C 7.740386 3.611749 2.347312 4.930554 4.930341 30 C 6.833077 2.344152 3.602621 4.780941 4.369533 31 C 5.530509 1.355880 4.054957 3.669173 3.336032 32 H 8.282753 6.174883 6.167458 4.913655 3.115106 33 H 6.210114 2.658159 5.889435 4.680858 2.125936 34 H 4.140283 4.753594 5.716971 0.972490 3.449375 35 H 2.844579 2.359426 6.089889 3.348574 4.011809 36 H 2.442511 7.132033 10.548231 6.048763 6.850957 37 H 4.410667 8.648169 11.383401 6.625766 7.510011 38 H 6.753319 10.704441 12.722756 8.012561 9.057677 39 H 7.106751 9.643688 9.790059 5.760517 7.680858 40 H 4.914959 7.284184 7.969029 3.583820 5.777607 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498188 2.587387 5.970213 5.890145 43 H 7.268922 2.557516 4.499190 5.745015 5.021913 44 H 3.696913 2.323569 6.410421 3.345464 2.051493 45 H 3.624490 3.890425 6.706643 2.569671 2.057496 46 H 4.224042 4.805363 5.410000 2.566731 5.213232 47 H 3.538549 4.577030 6.401584 3.903017 5.931651 48 H 4.648387 3.725027 4.678877 3.271170 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849095 6.687455 0.000000 9 N 9.805653 12.011509 7.606904 0.000000 10 C 1.318912 1.355953 6.150980 10.861366 0.000000 11 C 2.201430 1.318532 5.760395 11.720705 2.082834 12 C 2.440058 3.587216 3.289145 9.910634 3.467768 13 C 3.199073 4.419375 2.954251 9.961463 4.224322 14 C 4.643876 5.818385 2.463370 10.008405 5.715312 15 C 5.691598 6.888966 3.133197 10.287422 6.727057 16 C 4.971026 6.463246 1.301480 8.865702 6.188445 17 C 6.461776 8.097043 2.300805 7.744424 7.714539 18 C 5.739174 7.616708 1.376340 6.843816 7.043572 19 C 8.880915 11.094809 6.465149 1.159381 9.991056 20 C 6.218581 8.288063 2.455724 5.377842 7.513932 21 C 7.225939 9.252772 3.729504 4.819497 8.479163 22 C 7.968901 10.078051 4.867718 3.501292 9.177947 23 C 7.829005 10.035708 5.070850 2.586439 9.009763 24 C 6.910311 9.155393 4.228682 3.501697 8.107729 25 C 6.046742 8.245192 2.849258 4.820761 7.315540 26 C 3.623579 4.165872 4.410380 11.311538 4.260265 27 C 4.003109 4.542517 5.168121 11.526014 4.471455 28 C 4.966010 4.962066 6.510773 12.850488 5.126910 29 C 5.553723 5.069192 7.179012 13.910117 5.576026 30 C 5.283291 4.724738 6.658579 13.741110 5.402098 31 C 4.369120 4.260258 5.336461 12.503951 4.764611 32 H 2.094474 2.144663 6.881645 10.889347 1.077422 33 H 3.224400 2.146904 6.089136 12.468702 3.140440 34 H 3.495040 5.414617 1.963203 8.144247 4.741847 35 H 5.064002 5.867490 3.314918 10.914581 6.006613 36 H 7.349205 8.954220 3.340512 7.705569 8.580431 37 H 7.620880 9.509384 4.075698 5.620147 8.854094 38 H 8.837919 10.897289 5.825664 3.482905 10.014771 39 H 7.089000 9.347652 4.861877 3.484182 8.220996 40 H 5.505665 7.691238 2.492030 5.632210 6.768692 41 H 3.955882 4.916839 4.920317 10.751162 4.542612 42 H 6.465175 5.755091 8.247497 14.918044 6.341993 43 H 6.038532 5.194171 7.413556 14.630729 6.060841 44 H 3.283484 3.900032 3.763827 10.634459 4.106971 45 H 2.617371 4.195218 2.695271 8.931404 3.813708 46 H 5.622698 7.073846 2.924825 9.532018 6.710783 47 H 6.652373 7.841616 3.442821 10.485868 7.718580 48 H 5.881059 6.795666 4.132945 11.228263 6.762001 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438664 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866527 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054491 4.644416 4.772424 3.903910 4.683079 18 C 6.703015 4.263462 4.238715 3.656583 4.326144 19 C 10.730418 8.836408 8.881908 8.881639 9.192118 20 C 7.544252 5.242693 5.250233 4.912802 5.438274 21 C 8.530576 6.309416 6.508927 6.131035 6.725378 22 C 9.484763 7.380773 7.568031 7.321333 7.829570 23 C 9.563887 7.548898 7.585633 7.508456 7.869302 24 C 8.698706 6.687502 6.542266 6.558383 6.808807 25 C 7.652934 5.487315 5.288059 5.200209 5.508613 26 C 3.288790 2.527654 1.516856 2.516161 3.004354 27 C 4.020753 3.635617 2.525752 3.555135 3.568257 28 C 4.601428 4.770868 3.793463 4.696253 4.572380 29 C 4.613961 5.106090 4.334196 5.072474 5.081264 30 C 3.982184 4.384110 3.832061 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119494 6.636145 7.564192 33 H 1.077247 2.824506 3.701140 4.708878 5.897317 34 H 4.702454 2.635685 1.919556 2.480673 3.010681 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919313 5.584691 5.822192 4.936930 5.688738 37 H 8.706263 6.488312 6.815142 6.306693 7.009522 38 H 10.310795 8.253308 8.534864 8.253695 8.805589 39 H 9.002498 7.132162 6.871161 7.025581 7.144482 40 H 7.110878 4.981070 4.553571 4.566515 4.737026 41 H 4.528553 3.894212 2.722211 3.780572 3.654791 42 H 5.437344 6.153091 5.413544 6.115785 6.037553 43 H 4.438188 5.042313 4.676272 5.095198 5.453682 44 H 2.639859 1.086321 2.183122 2.664019 4.134653 45 H 3.272771 1.087361 2.157214 2.846156 4.212742 46 H 6.182673 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818015 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259293 6.735350 27 C 4.828304 7.188273 6.530941 10.535847 7.363991 28 C 6.071713 8.467169 7.875498 11.878829 8.740177 29 C 6.522821 8.911509 8.508115 12.900159 9.518455 30 C 5.828942 8.134685 7.910538 12.683249 9.047372 31 C 4.499867 6.781645 6.560178 11.427214 7.714891 32 H 7.058361 8.499369 7.730638 10.101946 8.036105 33 H 5.474570 7.183819 7.018299 11.441220 8.011355 34 H 2.471886 4.215845 3.205209 7.089146 3.804146 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103298 6.269618 9.803109 6.921684 42 H 7.580030 9.971271 9.580134 13.922534 10.586928 43 H 6.474262 8.684001 8.601407 13.555835 9.809051 44 H 3.044830 4.662687 4.599764 9.536042 5.744243 45 H 2.631281 3.929392 3.454796 7.854742 4.314301 46 H 2.745179 4.782771 4.140804 8.473226 5.014664 47 H 2.699150 4.526642 4.395813 9.381821 5.560747 48 H 3.427842 5.713701 5.375105 10.150668 6.475185 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000451 7.886265 6.675566 27 C 8.707200 9.619743 9.370683 8.140694 7.048271 28 C 10.084174 11.001247 10.734296 9.485973 8.414383 29 C 10.820557 11.834402 11.695287 10.506543 9.357646 30 C 10.279458 11.387150 11.408388 10.317624 9.086621 31 C 8.923403 10.050459 10.127069 9.085924 7.826818 32 H 8.962009 9.525631 9.241082 8.344313 7.703701 33 H 8.978479 10.028889 10.215406 9.381226 8.253455 34 H 5.150195 6.028442 5.845085 4.704523 3.519371 35 H 6.802330 8.064111 8.377914 7.511606 6.139754 36 H 2.910031 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287247 9.088106 8.706873 7.420463 6.425485 42 H 11.895138 12.900330 12.735463 11.527313 10.398110 43 H 10.990087 12.147998 12.254039 11.213259 9.952417 44 H 6.707658 7.877589 8.207115 7.446359 6.198505 45 H 5.309638 6.355454 6.568320 5.797363 4.631537 46 H 6.363204 7.338816 7.212736 6.061533 4.841836 47 H 6.749457 7.894717 8.044381 7.084371 5.783822 48 H 7.780932 8.868507 8.852835 7.736657 6.467108 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140937 5.140093 5.716512 6.264089 6.259495 33 H 3.391227 4.303548 4.732811 4.444682 3.555396 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235029 8.256943 9.529094 9.938333 9.113071 37 H 8.325910 9.154336 10.513648 11.135363 10.472041 38 H 10.034674 10.647030 12.029433 12.830508 12.335108 39 H 8.102655 8.174850 9.471863 10.586605 10.537718 40 H 5.847104 6.099533 7.447740 8.446291 8.271486 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668927 6.124806 5.451843 46 H 3.360045 3.611984 4.716920 5.485408 5.324401 47 H 3.996065 4.611342 5.522889 5.913113 5.448201 48 H 2.664159 3.039034 3.795497 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720902 0.000000 33 H 2.930158 4.152623 0.000000 34 H 4.416303 5.385354 5.244205 0.000000 35 H 2.803854 7.005377 4.399698 3.489751 0.000000 36 H 7.763252 9.346572 8.018280 5.252163 5.199632 37 H 9.097926 9.409951 9.050675 5.697547 6.828508 38 H 10.983886 10.346211 10.833148 7.058334 8.936543 39 H 9.378727 8.349584 9.753898 4.965051 8.038297 40 H 7.068432 7.169748 7.725639 2.692907 5.585118 41 H 3.358287 5.065710 5.002561 3.154104 4.414042 42 H 3.376724 6.948041 5.218411 6.904251 5.946839 43 H 2.129348 6.938485 3.783367 6.532513 4.530010 44 H 2.971432 5.153166 2.542282 3.533470 2.451454 45 H 4.131067 4.681273 3.705980 2.394656 3.255367 46 H 4.353231 7.438343 6.390453 2.554062 3.054014 47 H 4.500981 8.580164 6.691440 3.838820 2.508830 48 H 3.199625 7.596595 5.773599 3.653535 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264134 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845201 10.139096 7.350624 5.424774 42 H 10.993530 12.213382 13.901205 11.568678 9.467824 43 H 9.609603 11.098065 13.062259 11.487131 9.183539 44 H 5.522799 6.718535 8.684802 7.984326 5.778360 45 H 4.826126 5.501570 7.205785 6.319631 4.273381 46 H 5.800378 6.802816 8.359036 6.286925 3.970218 47 H 5.429793 6.937243 8.818643 7.498733 5.131871 48 H 6.718274 8.072713 9.857312 7.990378 5.624823 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245733 4.714974 0.000000 45 H 4.478129 7.181691 6.118546 1.767179 0.000000 46 H 3.372015 6.437117 6.187964 4.651477 4.331315 47 H 4.720722 6.816601 6.074782 4.767088 4.906083 48 H 3.316140 5.104183 4.705444 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973713919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575207775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3268. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2390 623. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3268. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3177 2633. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000005429 0.000002082 2 9 0.000002787 0.000004139 0.000001952 3 9 -0.000002560 -0.000002205 -0.000001156 4 8 -0.000000951 -0.000001318 -0.000000594 5 7 0.000004342 -0.000001267 0.000000170 6 7 0.000004430 -0.000003520 -0.000000721 7 7 0.000007163 -0.000003037 -0.000000231 8 7 -0.000001396 0.000001191 0.000000248 9 7 -0.000003547 -0.000007256 -0.000003207 10 6 0.000005947 -0.000004343 -0.000000905 11 6 0.000006195 -0.000000863 0.000000439 12 6 0.000002990 0.000000579 0.000000602 13 6 0.000000190 0.000000871 0.000000376 14 6 -0.000001033 0.000003046 0.000000980 15 6 -0.000003848 0.000003237 0.000000716 16 6 -0.000000869 0.000003016 0.000001023 17 6 -0.000000249 0.000003840 0.000001428 18 6 -0.000001120 0.000001561 0.000000455 19 6 -0.000003195 -0.000005696 -0.000002604 20 6 -0.000001608 -0.000000268 -0.000000332 21 6 -0.000000870 -0.000000129 -0.000000138 22 6 -0.000001381 -0.000001868 -0.000000901 23 6 -0.000002611 -0.000003896 -0.000001797 24 6 -0.000003375 -0.000004088 -0.000002003 25 6 -0.000002787 -0.000002318 -0.000001226 26 6 0.000000185 0.000000835 0.000000342 27 6 -0.000001169 -0.000000761 -0.000000420 28 6 -0.000001235 -0.000000595 -0.000000477 29 6 0.000000010 0.000001056 0.000000439 30 6 0.000001354 0.000002690 0.000001227 31 6 0.000001447 0.000002550 0.000001101 32 1 0.000006285 -0.000006398 -0.000001567 33 1 0.000006571 0.000000889 0.000001201 34 1 -0.000001277 -0.000001095 -0.000000639 35 1 -0.000000087 0.000004568 0.000001726 36 1 0.000000075 0.000004557 0.000001736 37 1 0.000000093 0.000001421 0.000000548 38 1 -0.000000832 -0.000001737 -0.000000779 39 1 -0.000004284 -0.000005649 -0.000002700 40 1 -0.000003389 -0.000002458 -0.000001366 41 1 -0.000002137 -0.000002109 -0.000001055 42 1 -0.000000084 0.000001116 0.000000417 43 1 0.000002370 0.000004061 0.000001849 44 1 0.000003953 0.000002246 0.000001388 45 1 0.000002985 0.000000018 0.000000401 46 1 -0.000004808 0.000001721 0.000000011 47 1 -0.000004748 0.000004856 0.000001210 48 1 -0.000003999 0.000003383 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007256 RMS 0.000002682 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 0.000000033 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 46 DE= -5.05D-11 DEPred=-1.31D-11 R= 3.86D+00 Trust test= 3.86D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00235 0.00285 0.00351 0.00678 Eigenvalues --- 0.00848 0.01132 0.01338 0.01686 0.01781 Eigenvalues --- 0.01830 0.01886 0.01944 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02249 0.02257 0.02270 0.02274 0.02282 Eigenvalues --- 0.02297 0.02312 0.02316 0.02325 0.02573 Eigenvalues --- 0.02576 0.02670 0.03462 0.03826 0.04714 Eigenvalues --- 0.04834 0.04967 0.05381 0.05445 0.05608 Eigenvalues --- 0.05697 0.05914 0.05997 0.06545 0.06882 Eigenvalues --- 0.07519 0.08257 0.08482 0.09621 0.12747 Eigenvalues --- 0.15393 0.15514 0.15736 0.15897 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16046 0.16078 0.16141 0.16517 0.17091 Eigenvalues --- 0.19144 0.19430 0.20668 0.22058 0.22245 Eigenvalues --- 0.22804 0.22928 0.23093 0.23617 0.24014 Eigenvalues --- 0.24244 0.24604 0.24878 0.24987 0.25035 Eigenvalues --- 0.25172 0.25683 0.25804 0.26271 0.26464 Eigenvalues --- 0.29483 0.30002 0.30479 0.31327 0.32725 Eigenvalues --- 0.33715 0.34247 0.34804 0.34958 0.35011 Eigenvalues --- 0.35087 0.35184 0.35371 0.35843 0.35949 Eigenvalues --- 0.35978 0.35995 0.36032 0.36087 0.36181 Eigenvalues --- 0.36393 0.36486 0.36584 0.37023 0.38484 Eigenvalues --- 0.39171 0.40215 0.41517 0.42315 0.42916 Eigenvalues --- 0.43246 0.43948 0.46107 0.46378 0.46820 Eigenvalues --- 0.47223 0.47540 0.47618 0.48017 0.48371 Eigenvalues --- 0.48845 0.49348 0.50325 0.52312 0.52755 Eigenvalues --- 0.53445 0.53901 0.54549 0.55830 0.60169 Eigenvalues --- 0.63615 0.67402 1.28964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.10240524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18685466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 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-3.13736 0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 0.00000 0.00000 0.00000 0.00000 -3.07208 D13 0.08193 -0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34927 -0.00000 0.00000 -0.00003 -0.00003 -1.34929 D15 2.79537 -0.00000 0.00000 -0.00003 -0.00003 2.79534 D16 0.74828 -0.00000 0.00000 -0.00003 -0.00003 0.74825 D17 1.70619 -0.00000 0.00000 -0.00003 -0.00003 1.70616 D18 -0.43235 -0.00000 0.00000 -0.00003 -0.00003 -0.43238 D19 -2.47944 -0.00000 0.00000 -0.00003 -0.00003 -2.47947 D20 -0.00284 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D21 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D24 0.00591 -0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D26 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D27 -3.13873 -0.00000 0.00000 -0.00001 -0.00001 -3.13873 D28 0.01059 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D29 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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=-2.079835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102891 6.706429 2 9 0 -1.699287 11.030184 3.033305 3 9 0 2.320450 9.171565 -0.074977 4 8 0 1.177587 8.315617 4.491152 5 7 0 1.079822 11.286296 4.981163 6 7 0 2.364983 11.070301 5.328406 7 7 0 2.159980 13.023992 4.212446 8 7 0 -0.480228 7.326216 6.511739 9 7 0 3.576360 4.014570 12.029169 10 6 0 2.968583 12.139616 4.846992 11 6 0 0.978605 12.447411 4.314593 12 6 0 0.046872 10.313652 5.240526 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261707 7.089062 3.486862 16 6 0 -1.427502 7.895022 5.824002 17 6 0 -2.170435 7.374860 8.072039 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820367 4.524929 11.313509 20 6 0 0.069208 6.385527 8.712603 21 6 0 -0.208766 6.272162 10.078874 22 6 0 0.686834 5.661150 10.934427 23 6 0 1.889664 5.153216 10.432858 24 6 0 2.180740 5.263789 9.070526 25 6 0 1.275239 5.874539 8.223241 26 6 0 0.192237 9.629928 2.811445 27 6 0 1.221027 9.172609 1.994436 28 6 0 1.316984 9.629086 0.693067 29 6 0 0.422671 10.534030 0.153052 30 6 0 -0.605856 11.000340 0.960006 31 6 0 -0.699054 10.542213 2.258818 32 1 0 4.029053 12.289120 4.964848 33 1 0 0.039478 12.822850 3.943720 34 1 0 0.993772 7.855481 5.327945 35 1 0 -2.085065 8.974364 4.124943 36 1 0 -2.727309 7.232109 8.981717 37 1 0 -1.126462 6.675097 10.482847 38 1 0 0.465420 5.580146 11.988537 39 1 0 3.109645 4.870317 8.684114 40 1 0 1.494054 5.954951 7.169055 41 1 0 1.937975 8.466351 2.381139 42 1 0 0.532959 10.865628 -0.868451 43 1 0 -1.330837 11.713235 0.596386 44 1 0 -0.907609 10.831388 5.208776 45 1 0 0.198749 9.920695 6.242959 46 1 0 -0.410904 6.452188 3.721442 47 1 0 -2.176927 6.517082 3.627399 48 1 0 -1.196963 7.386875 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647502 4.215518 4.784173 0.000000 5 N 5.382283 3.403409 5.619235 3.012408 0.000000 6 N 6.200819 4.667697 5.727454 3.114351 1.348655 7 N 7.487671 4.501065 5.766190 4.817838 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523124 9 N 9.328489 12.568885 13.216742 9.004156 10.430010 10 C 7.363525 5.129261 5.784046 4.237600 2.076915 11 C 6.297476 3.289581 5.639152 4.140348 1.342665 12 C 3.966704 2.904189 5.893054 2.414999 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822759 15 C 3.753058 3.991194 5.464005 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300906 17 C 1.711941 6.242773 9.474707 4.991696 5.951220 18 C 2.538429 6.274705 8.761422 4.098530 5.466545 19 C 8.171746 11.458943 12.310107 7.975750 9.425719 20 C 3.975516 7.546843 9.489555 4.772253 6.241996 21 C 4.688369 8.631366 10.858368 6.109036 7.265580 22 C 6.059778 9.846209 11.670420 6.985902 8.199882 23 C 6.749153 10.108052 11.258211 6.768435 8.245696 24 C 6.283957 9.206191 9.946379 5.593803 7.362438 25 C 4.971843 7.897083 8.990176 4.460593 6.311606 26 C 5.203818 2.363852 3.615359 2.349413 2.870372 27 C 6.352172 3.613595 2.343332 2.640059 3.661714 28 C 7.502884 4.066654 1.343935 4.021204 4.603299 29 C 7.740381 3.611749 2.347312 4.930554 4.930356 30 C 6.833071 2.344152 3.602620 4.780941 4.369552 31 C 5.530499 1.355880 4.054957 3.669173 3.336050 32 H 8.282701 6.174922 6.167521 4.913651 3.115106 33 H 6.210106 2.658160 5.889367 4.680825 2.125935 34 H 4.140271 4.753596 5.716968 0.972490 3.449371 35 H 2.844579 2.359426 6.089891 3.348575 4.011814 36 H 2.442512 7.132027 10.548226 6.048750 6.850920 37 H 4.410670 8.648155 11.383374 6.625735 7.509952 38 H 6.753321 10.704441 12.722727 8.012538 9.057644 39 H 7.106748 9.643726 9.790059 5.760545 7.680939 40 H 4.914954 7.284219 7.969036 3.583861 5.777690 41 H 6.501523 4.497581 2.583818 2.247903 3.930476 42 H 8.764328 4.498188 2.587387 5.970213 5.890162 43 H 7.268915 2.557516 4.499190 5.745015 5.021935 44 H 3.696889 2.323565 6.410415 3.345464 2.051494 45 H 3.624438 3.890423 6.706648 2.569674 2.057495 46 H 4.224061 4.805363 5.410000 2.566735 5.213230 47 H 3.538584 4.577027 6.401583 3.903020 5.931652 48 H 4.648406 3.725024 4.678876 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687458 0.000000 9 N 9.805662 12.011536 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861374 0.000000 11 C 2.201429 1.318531 5.760406 11.720744 2.082834 12 C 2.440057 3.587216 3.289162 9.910671 3.467768 13 C 3.199086 4.419368 2.954256 9.961472 4.224328 14 C 4.643882 5.818385 2.463368 10.008401 5.715317 15 C 5.691610 6.888962 3.133182 10.287391 6.727065 16 C 4.971012 6.463240 1.301480 8.865701 6.188432 17 C 6.461720 8.097015 2.300805 7.744424 7.714489 18 C 5.739142 7.616697 1.376340 6.843815 7.043545 19 C 8.880919 11.094831 6.465147 1.159381 9.991059 20 C 6.218559 8.288061 2.455724 5.377841 7.513912 21 C 7.225875 9.252737 3.729501 4.819497 8.479101 22 C 7.968850 10.078028 4.867716 3.501293 9.177896 23 C 7.829001 10.035723 5.070848 2.586439 9.009760 24 C 6.910354 9.155442 4.228682 3.501696 8.107770 25 C 6.046780 8.245236 2.849258 4.820761 7.315577 26 C 3.623616 4.165871 4.410382 11.311542 4.260291 27 C 4.003152 4.542505 5.168119 11.526006 4.471483 28 C 4.966062 4.962062 6.510769 12.850478 5.126952 29 C 5.553778 5.069204 7.179010 13.910114 5.576078 30 C 5.283342 4.724763 6.658581 13.741117 5.402150 31 C 4.369162 4.260278 5.336465 12.503962 4.764652 32 H 2.094474 2.144663 6.881635 10.889341 1.077422 33 H 3.224400 2.146904 6.089154 12.468754 3.140440 34 H 3.495038 5.414600 1.963202 8.144247 4.741837 35 H 5.064010 5.867499 3.314919 10.914582 6.006624 36 H 7.349139 8.954186 3.340512 7.705568 8.580371 37 H 7.620779 9.509317 4.075694 5.620148 8.853996 38 H 8.837844 10.897246 5.825661 3.482906 10.014696 39 H 7.089084 9.347733 4.861877 3.484181 8.221078 40 H 5.505753 7.691316 2.492032 5.632210 6.768774 41 H 3.955916 4.916814 4.920312 10.751147 4.542627 42 H 6.465233 5.755106 8.247495 14.918039 6.342050 43 H 6.038581 5.194206 7.413560 14.630741 6.060897 44 H 3.283481 3.900037 3.763854 10.634508 4.106971 45 H 2.617359 4.195219 2.695287 8.931450 3.813701 46 H 5.622709 7.073835 2.924806 9.531977 6.710785 47 H 6.652381 7.841615 3.442804 10.485830 7.718586 48 H 5.881081 6.795664 4.132933 11.228231 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477758 17 C 7.054476 4.644396 4.772414 3.903911 4.683089 18 C 6.703017 4.263463 4.238713 3.656581 4.326138 19 C 10.730453 8.836441 8.881916 8.881634 9.192089 20 C 7.544265 5.242707 5.250235 4.912800 5.438259 21 C 8.530562 6.309406 6.508915 6.131031 6.725373 22 C 9.484760 7.380775 7.568024 7.321329 7.829558 23 C 9.563916 7.548927 7.585639 7.508452 7.869276 24 C 8.698761 6.687556 6.542286 6.558380 6.808771 25 C 7.652984 5.487367 5.288080 5.200206 5.508579 26 C 3.288774 2.527655 1.516856 2.516161 3.004353 27 C 4.020724 3.635618 2.525752 3.555135 3.568258 28 C 4.601403 4.770870 3.793463 4.696253 4.572379 29 C 4.613948 5.106093 4.334196 5.072474 5.081261 30 C 3.982184 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701117 4.708871 5.897298 34 H 4.702440 2.635691 1.919558 2.480671 3.010676 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919294 5.584666 5.822180 4.936931 5.688751 37 H 8.706221 6.488276 6.815117 6.306688 7.009527 38 H 10.310776 8.253297 8.534851 8.253690 8.805582 39 H 9.002578 7.132235 6.871193 7.025578 7.144437 40 H 7.110955 4.981147 4.553609 4.566513 4.736979 41 H 4.528518 3.894212 2.722211 3.780573 3.654793 42 H 5.437332 6.153093 5.413544 6.115784 6.037551 43 H 4.438198 5.042316 4.676273 5.095197 5.453678 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182659 4.174695 2.771825 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828302 7.188266 6.530936 10.535840 7.363984 28 C 6.071711 8.467163 7.875492 11.878820 8.740170 29 C 6.522820 8.911504 8.508111 12.900156 9.518451 30 C 5.828941 8.134680 7.910537 12.683255 9.047373 31 C 4.499866 6.781639 6.560178 11.427224 7.714895 32 H 7.058345 8.499308 7.730600 10.101934 8.036072 33 H 5.474576 7.183824 7.018316 11.441268 8.011382 34 H 2.471882 4.215834 3.205201 7.089146 3.804141 35 H 2.117586 4.259727 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803094 6.921673 42 H 7.580028 9.971267 9.580130 13.922529 10.586924 43 H 6.474262 8.683997 8.601408 13.555846 9.809055 44 H 3.044838 4.662681 4.599780 9.536088 5.744271 45 H 2.631268 3.929357 3.454792 7.854784 4.314317 46 H 2.745178 4.782779 4.140794 8.473188 5.014642 47 H 2.699152 4.526660 4.395809 9.381785 5.560730 48 H 3.427843 5.713709 5.375099 10.150638 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000453 7.886279 6.675580 27 C 8.707183 9.619727 9.370676 8.140698 7.048277 28 C 10.084157 11.001230 10.734287 9.485974 8.414385 29 C 10.820544 11.834390 11.695283 10.506549 9.357653 30 C 10.279451 11.387145 11.408392 10.317638 9.086635 31 C 8.923396 10.050456 10.127078 9.085942 7.826836 32 H 8.961928 9.525560 9.241064 8.344347 7.703730 33 H 8.978488 10.028908 10.215448 9.381286 8.253510 34 H 5.150177 6.028428 5.845083 4.704537 3.519388 35 H 6.802330 8.064112 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267262 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088083 8.706859 7.420461 6.425486 42 H 11.895125 12.900318 12.735458 11.527317 10.398115 43 H 10.990082 12.147997 12.254047 11.213277 9.952433 44 H 6.707666 7.877607 8.207156 7.446420 6.198562 45 H 5.309624 6.355456 6.568357 5.797430 4.631601 46 H 6.363192 7.338796 7.212701 6.061486 4.841792 47 H 6.749457 7.894708 8.044350 7.084323 5.783777 48 H 7.780925 8.868493 8.852809 7.736621 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140973 5.140136 5.716574 6.264161 6.259561 33 H 3.391184 4.303490 4.732748 4.444626 3.555355 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235021 8.256936 9.529088 9.938329 9.113066 37 H 8.325887 9.154310 10.513623 11.135342 10.472023 38 H 10.034658 10.647008 12.029410 12.830491 12.335097 39 H 8.102680 8.174863 9.471872 10.586619 10.537741 40 H 5.847131 6.099552 7.447754 8.446308 8.271509 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360046 3.611985 4.716920 5.485407 5.324399 47 H 3.996064 4.611342 5.522887 5.913110 5.448197 48 H 2.664158 3.039033 3.795495 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720951 0.000000 33 H 2.930125 4.152623 0.000000 34 H 4.416303 5.385344 5.244188 0.000000 35 H 2.803854 7.005390 4.399701 3.489749 0.000000 36 H 7.763246 9.346498 8.018286 5.252150 5.199633 37 H 9.097908 9.409830 9.050661 5.697518 6.828506 38 H 10.983877 10.346111 10.833155 7.058313 8.936543 39 H 9.378755 8.349664 9.753976 4.965078 8.038300 40 H 7.068460 7.169829 7.725711 2.692950 5.585120 41 H 3.358287 5.065740 5.002503 3.154101 4.414044 42 H 3.376724 6.948120 5.218356 6.904249 5.946840 43 H 2.129348 6.938554 3.783340 6.532513 4.530009 44 H 2.971426 5.153165 2.542294 3.533479 2.451456 45 H 4.131068 4.681264 3.705991 2.394665 3.255356 46 H 4.353230 7.438350 6.390429 2.554055 3.054014 47 H 4.500978 8.580174 6.691429 3.838815 2.508829 48 H 3.199622 7.596618 5.773572 3.653530 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303703 4.943408 4.291269 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845171 10.139068 7.350631 5.424789 42 H 10.993526 12.213361 13.901187 11.568689 9.467837 43 H 9.609599 11.098050 13.062252 11.487157 9.183562 44 H 5.522789 6.718517 8.684809 7.984402 5.778435 45 H 4.826086 5.501522 7.205771 6.319721 4.273476 46 H 5.800388 6.802817 8.359023 6.286867 3.970157 47 H 5.429816 6.937263 8.818644 7.498670 5.131805 48 H 6.718286 8.072716 9.857304 7.990333 5.624780 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714968 0.000000 45 H 4.478133 7.181695 6.118547 1.767180 0.000000 46 H 3.372017 6.437115 6.187962 4.651481 4.331313 47 H 4.720724 6.816597 6.074777 4.767092 4.906075 48 H 3.316142 5.104179 4.705439 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972047834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573541727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000127 0.000005365 0.000002045 2 9 0.000002824 0.000004143 0.000001903 3 9 -0.000002507 -0.000002228 -0.000001202 4 8 -0.000000962 -0.000001189 -0.000000645 5 7 0.000004735 -0.000001061 0.000000128 6 7 0.000004381 -0.000003618 -0.000000771 7 7 0.000006984 -0.000002825 -0.000000078 8 7 -0.000001408 0.000001202 0.000000221 9 7 -0.000003555 -0.000007227 -0.000003188 10 6 0.000005932 -0.000004579 -0.000000958 11 6 0.000006082 -0.000000976 0.000000458 12 6 0.000003023 0.000000567 0.000000630 13 6 0.000000190 0.000000641 0.000000253 14 6 -0.000001025 0.000003125 0.000001044 15 6 -0.000003869 0.000003281 0.000000726 16 6 -0.000000912 0.000003029 0.000001048 17 6 -0.000000341 0.000003784 0.000001381 18 6 -0.000001055 0.000001614 0.000000502 19 6 -0.000003197 -0.000005686 -0.000002647 20 6 -0.000001595 -0.000000308 -0.000000324 21 6 -0.000000909 -0.000000112 -0.000000129 22 6 -0.000001385 -0.000001924 -0.000000908 23 6 -0.000002574 -0.000003926 -0.000001810 24 6 -0.000003299 -0.000004091 -0.000001918 25 6 -0.000002814 -0.000002288 -0.000001262 26 6 0.000000215 0.000000877 0.000000337 27 6 -0.000001176 -0.000000764 -0.000000407 28 6 -0.000001234 -0.000000637 -0.000000337 29 6 0.000000025 0.000001086 0.000000369 30 6 0.000001328 0.000002726 0.000001230 31 6 0.000001378 0.000002582 0.000001176 32 1 0.000006322 -0.000006391 -0.000001592 33 1 0.000006576 0.000000891 0.000001211 34 1 -0.000001285 -0.000001190 -0.000000532 35 1 -0.000000084 0.000004556 0.000001707 36 1 0.000000059 0.000004594 0.000001745 37 1 0.000000088 0.000001376 0.000000539 38 1 -0.000000850 -0.000001747 -0.000000768 39 1 -0.000004292 -0.000005610 -0.000002700 40 1 -0.000003369 -0.000002424 -0.000001376 41 1 -0.000002171 -0.000002100 -0.000001102 42 1 -0.000000094 0.000001128 0.000000393 43 1 0.000002387 0.000004058 0.000001845 44 1 0.000003865 0.000002241 0.000001351 45 1 0.000002978 0.000000081 0.000000427 46 1 -0.000004781 0.000001710 0.000000023 47 1 -0.000004740 0.000004845 0.000001206 48 1 -0.000004018 0.000003397 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007227 RMS 0.000002680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000036 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 47 DE= 4.05D-11 DEPred=-2.08D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00237 0.00312 0.00354 0.00681 Eigenvalues --- 0.00851 0.01138 0.01346 0.01686 0.01784 Eigenvalues --- 0.01834 0.01895 0.01945 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02250 0.02257 0.02271 0.02275 0.02282 Eigenvalues --- 0.02298 0.02312 0.02316 0.02325 0.02574 Eigenvalues --- 0.02589 0.02676 0.03462 0.03847 0.04717 Eigenvalues --- 0.04835 0.04971 0.05384 0.05450 0.05609 Eigenvalues --- 0.05698 0.05940 0.06019 0.06551 0.06959 Eigenvalues --- 0.07529 0.08289 0.08509 0.09624 0.12758 Eigenvalues --- 0.15380 0.15567 0.15751 0.15897 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16052 0.16079 0.16142 0.16522 0.17088 Eigenvalues --- 0.19163 0.19432 0.20713 0.22058 0.22254 Eigenvalues --- 0.22834 0.22932 0.23098 0.23621 0.24014 Eigenvalues --- 0.24253 0.24609 0.24882 0.24990 0.25036 Eigenvalues --- 0.25175 0.25684 0.25814 0.26327 0.26482 Eigenvalues --- 0.29524 0.30001 0.30500 0.31369 0.32717 Eigenvalues --- 0.33722 0.34220 0.34821 0.34961 0.35011 Eigenvalues --- 0.35090 0.35198 0.35378 0.35845 0.35949 Eigenvalues --- 0.35978 0.35994 0.36032 0.36091 0.36188 Eigenvalues --- 0.36394 0.36487 0.36589 0.37024 0.38493 Eigenvalues --- 0.39197 0.40209 0.41549 0.42317 0.42920 Eigenvalues --- 0.43268 0.43954 0.46110 0.46381 0.46820 Eigenvalues --- 0.47230 0.47541 0.47619 0.48021 0.48390 Eigenvalues --- 0.48843 0.49351 0.50347 0.52325 0.52782 Eigenvalues --- 0.53508 0.53904 0.54555 0.55840 0.60177 Eigenvalues --- 0.63638 0.67369 1.29021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.35716896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50738 0.49262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 -0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.708513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902442 8.102874 6.706423 2 9 0 -1.699277 11.030193 3.033316 3 9 0 2.320438 9.171559 -0.074985 4 8 0 1.177585 8.315604 4.491145 5 7 0 1.079834 11.286288 4.981160 6 7 0 2.365000 11.070284 5.328377 7 7 0 2.159984 13.023990 4.212444 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576365 4.014596 12.029183 10 6 0 2.968596 12.139603 4.846965 11 6 0 0.978610 12.447411 4.314605 12 6 0 0.046885 10.313644 5.240528 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261718 7.089067 3.486859 16 6 0 -1.427504 7.895020 5.824002 17 6 0 -2.170444 7.374843 8.072033 18 6 0 -0.877059 7.027929 7.795431 19 6 0 2.820369 4.524950 11.313519 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208783 6.272137 10.078870 22 6 0 0.686818 5.661132 10.934427 23 6 0 1.889665 5.153228 10.432866 24 6 0 2.180755 5.263826 9.070538 25 6 0 1.275252 5.874569 8.223250 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172603 1.994432 28 6 0 1.316977 9.629084 0.693064 29 6 0 0.422669 10.534036 0.153055 30 6 0 -0.605853 11.000350 0.960014 31 6 0 -0.699049 10.542220 2.258824 32 1 0 4.029068 12.289101 4.964805 33 1 0 0.039477 12.822858 3.943753 34 1 0 0.993770 7.855470 5.327940 35 1 0 -2.085064 8.974372 4.124947 36 1 0 -2.727321 7.232086 8.981708 37 1 0 -1.126493 6.675047 10.482838 38 1 0 0.465393 5.580109 11.988532 39 1 0 3.109673 4.870378 8.684133 40 1 0 1.494079 5.954999 7.169068 41 1 0 1.937967 8.466340 2.381129 42 1 0 0.532956 10.865637 -0.868447 43 1 0 -1.330830 11.713251 0.596398 44 1 0 -0.907595 10.831383 5.208788 45 1 0 0.198769 9.920685 6.242959 46 1 0 -0.410918 6.452188 3.721434 47 1 0 -2.176941 6.517091 3.627398 48 1 0 -1.196978 7.386883 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848558 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647508 4.215518 4.784174 0.000000 5 N 5.382302 3.403401 5.619233 3.012413 0.000000 6 N 6.200844 4.667682 5.727431 3.114349 1.348655 7 N 7.487687 4.501051 5.766196 4.817849 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523120 9 N 9.328490 12.568875 13.216751 9.004156 10.429995 10 C 7.363548 5.129244 5.784028 4.237604 2.076915 11 C 6.297488 3.289572 5.639167 4.140360 1.342665 12 C 3.966721 2.904188 5.893054 2.414999 1.442322 13 C 3.993444 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753048 3.991195 5.464005 2.909156 5.033136 16 C 1.731274 4.206079 7.104552 2.956330 4.300909 17 C 1.711941 6.242776 9.474709 4.991702 5.951236 18 C 2.538429 6.274703 8.761426 4.098533 5.466550 19 C 8.171747 11.458934 12.310116 7.975750 9.425706 20 C 3.975516 7.546838 9.489560 4.772255 6.241996 21 C 4.688368 8.631368 10.858379 6.109047 7.265597 22 C 6.059778 9.846209 11.670431 6.985911 8.199892 23 C 6.749153 10.108044 11.258218 6.768436 8.245687 24 C 6.283958 9.206177 9.946381 5.593795 7.362411 25 C 4.971844 7.897069 8.990176 4.460583 6.311580 26 C 5.203823 2.363852 3.615359 2.349413 2.870369 27 C 6.352175 3.613595 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740384 3.611749 2.347312 4.930554 4.930349 30 C 6.833074 2.344152 3.602621 4.780941 4.369544 31 C 5.530504 1.355880 4.054957 3.669173 3.336042 32 H 8.282726 6.174903 6.167493 4.913653 3.115106 33 H 6.210111 2.658159 5.889399 4.680840 2.125935 34 H 4.140276 4.753595 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132031 10.548228 6.048757 6.850939 37 H 4.410668 8.648165 11.383389 6.625752 7.509986 38 H 6.753320 10.704444 12.722742 8.012551 9.057665 39 H 7.106750 9.643706 9.790056 5.760529 7.680896 40 H 4.914957 7.284200 7.969030 3.583838 5.777645 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268919 2.557516 4.499190 5.745015 5.021925 44 H 3.696902 2.323567 6.410419 3.345464 2.051494 45 H 3.624464 3.890424 6.706645 2.569673 2.057495 46 H 4.224052 4.805363 5.409998 2.566733 5.213231 47 H 3.538566 4.577029 6.401583 3.903019 5.931652 48 H 4.648396 3.725025 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687457 0.000000 9 N 9.805658 12.011524 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861370 0.000000 11 C 2.201430 1.318532 5.760401 11.720726 2.082834 12 C 2.440057 3.587216 3.289154 9.910654 3.467768 13 C 3.199080 4.419371 2.954254 9.961467 4.224325 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691604 6.888964 3.133189 10.287406 6.727061 16 C 4.971019 6.463243 1.301480 8.865702 6.188439 17 C 6.461748 8.097030 2.300805 7.744424 7.714514 18 C 5.739158 7.616703 1.376340 6.843816 7.043559 19 C 8.880917 11.094821 6.465148 1.159381 9.991058 20 C 6.218570 8.288063 2.455724 5.377841 7.513922 21 C 7.225909 9.252758 3.729503 4.819497 8.479135 22 C 7.968878 10.078042 4.867717 3.501292 9.177924 23 C 7.829003 10.035716 5.070849 2.586439 9.009762 24 C 6.910331 9.155416 4.228682 3.501696 8.107747 25 C 6.046759 8.245212 2.849258 4.820761 7.315556 26 C 3.623599 4.165872 4.410381 11.311540 4.260279 27 C 4.003132 4.542511 5.168120 11.526010 4.471470 28 C 4.966038 4.962064 6.510771 12.850483 5.126933 29 C 5.553753 5.069199 7.179011 13.910115 5.576054 30 C 5.283318 4.724751 6.658580 13.741114 5.402126 31 C 4.369143 4.260269 5.336463 12.503957 4.764633 32 H 2.094474 2.144663 6.881640 10.889344 1.077422 33 H 3.224400 2.146904 6.089145 12.468730 3.140440 34 H 3.495039 5.414608 1.963202 8.144247 4.741842 35 H 5.064006 5.867495 3.314918 10.914581 6.006619 36 H 7.349171 8.954204 3.340512 7.705569 8.580401 37 H 7.620833 9.509356 4.075696 5.620147 8.854049 38 H 8.837884 10.897272 5.825663 3.482905 10.014738 39 H 7.089039 9.347689 4.861877 3.484181 8.221033 40 H 5.505705 7.691273 2.492031 5.632210 6.768728 41 H 3.955901 4.916826 4.920314 10.751153 4.542621 42 H 6.465206 5.755099 8.247496 14.918041 6.342024 43 H 6.038558 5.194190 7.413558 14.630735 6.060871 44 H 3.283482 3.900034 3.763841 10.634485 4.106971 45 H 2.617365 4.195219 2.695280 8.931429 3.813704 46 H 5.622704 7.073840 2.924815 9.531997 6.710784 47 H 6.652377 7.841615 3.442811 10.485847 7.718583 48 H 5.881071 6.795665 4.132939 11.228246 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438657 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503898 1.499627 2.477757 17 C 7.054484 4.644407 4.772419 3.903910 4.683083 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730437 8.836426 8.881912 8.881636 9.192103 20 C 7.544260 5.242701 5.250234 4.912801 5.438266 21 C 8.530573 6.309414 6.508922 6.131033 6.725375 22 C 9.484765 7.380777 7.568029 7.321331 7.829563 23 C 9.563903 7.548914 7.585637 7.508454 7.869288 24 C 8.698733 6.687529 6.542275 6.558381 6.808789 25 C 7.652958 5.487340 5.288069 5.200207 5.508596 26 C 3.288782 2.527655 1.516856 2.516161 3.004353 27 C 4.020738 3.635617 2.525752 3.555135 3.568257 28 C 4.601415 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072474 5.081262 30 C 3.982183 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701128 4.708874 5.897306 34 H 4.702446 2.635688 1.919557 2.480672 3.010678 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919305 5.584679 5.822186 4.936931 5.688744 37 H 8.706248 6.488298 6.815132 6.306691 7.009523 38 H 10.310790 8.253306 8.534859 8.253693 8.805584 39 H 9.002535 7.132197 6.871176 7.025579 7.144460 40 H 7.110913 4.981107 4.553588 4.566513 4.737003 41 H 4.528534 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037552 43 H 4.438193 5.042315 4.676273 5.095197 5.453679 44 H 2.639863 1.086321 2.183123 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709261 1.398247 26 C 3.835226 6.192047 5.723102 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071711 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911507 8.508113 12.900157 9.518453 30 C 5.828942 8.134683 7.910538 12.683252 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714894 32 H 7.058353 8.499338 7.730618 10.101940 8.036088 33 H 5.474573 7.183823 7.018309 11.441245 8.011370 34 H 2.471884 4.215839 3.205205 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667712 3.397195 40 H 3.756133 4.032373 2.676902 4.580454 2.144324 41 H 4.848316 7.103294 6.269613 9.803101 6.921678 42 H 7.580029 9.971269 9.580132 13.922531 10.586926 43 H 6.474262 8.684000 8.601408 13.555841 9.809054 44 H 3.044835 4.662685 4.599774 9.536067 5.744258 45 H 2.631274 3.929375 3.454795 7.854764 4.314310 46 H 2.745179 4.782775 4.140799 8.473206 5.014652 47 H 2.699150 4.526650 4.395810 9.381801 5.560737 48 H 3.427842 5.713705 5.375102 10.150653 6.475178 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015674 9.054212 9.000452 7.886272 6.675572 27 C 8.707192 9.619735 9.370679 8.140695 7.048273 28 C 10.084166 11.001239 10.734291 9.485972 8.414383 29 C 10.820551 11.834397 11.695285 10.506545 9.357649 30 C 10.279456 11.387149 11.408390 10.317631 9.086627 31 C 8.923401 10.050459 10.127074 9.085932 7.826826 32 H 8.961970 9.525597 9.241073 8.344328 7.703713 33 H 8.978488 10.028903 10.215429 9.381256 8.253482 34 H 5.150186 6.028435 5.845084 4.704529 3.519378 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288776 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287236 9.088094 8.706865 7.420460 6.425484 42 H 11.895133 12.900325 12.735460 11.527314 10.398112 43 H 10.990086 12.147999 12.254043 11.213267 9.952424 44 H 6.707665 7.877601 8.207137 7.446390 6.198533 45 H 5.309634 6.355458 6.568340 5.797396 4.631568 46 H 6.363197 7.338805 7.212718 6.061509 4.841814 47 H 6.749455 7.894710 8.044364 7.084346 5.783799 48 H 7.780928 8.868499 8.852822 7.736639 6.467092 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140956 5.140117 5.716546 6.264128 6.259530 33 H 3.391204 4.303517 4.732777 4.444652 3.555374 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235026 8.256939 9.529091 9.938331 9.113069 37 H 8.325901 9.154324 10.513637 11.135355 10.472034 38 H 10.034668 10.647020 12.029423 12.830501 12.335105 39 H 8.102666 8.174855 9.471865 10.586610 10.537728 40 H 5.847115 6.099541 7.447745 8.446298 8.271496 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451844 46 H 3.360045 3.611983 4.716918 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720928 0.000000 33 H 2.930140 4.152623 0.000000 34 H 4.416303 5.385349 5.244196 0.000000 35 H 2.803854 7.005384 4.399699 3.489750 0.000000 36 H 7.763249 9.346534 8.018285 5.252156 5.199633 37 H 9.097919 9.409895 9.050674 5.697534 6.828508 38 H 10.983883 10.346164 10.833157 7.058324 8.936544 39 H 9.378739 8.349620 9.753935 4.965063 8.038298 40 H 7.068444 7.169784 7.725672 2.692926 5.585119 41 H 3.358287 5.065727 5.002530 3.154102 4.414043 42 H 3.376724 6.948084 5.218382 6.904250 5.946839 43 H 2.129348 6.938521 3.783352 6.532513 4.530010 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353230 7.438347 6.390440 2.554058 3.054014 47 H 4.500980 8.580169 6.691434 3.838816 2.508830 48 H 3.199624 7.596608 5.773584 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264140 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303706 4.943407 4.291269 0.000000 40 H 4.768316 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845187 10.139083 7.350625 5.424779 42 H 10.993528 12.213373 13.901197 11.568681 9.467828 43 H 9.609602 11.098060 13.062257 11.487142 9.183549 44 H 5.522795 6.718531 8.684809 7.984363 5.778396 45 H 4.826107 5.501550 7.205782 6.319675 4.273426 46 H 5.800383 6.802815 8.359028 6.286896 3.970188 47 H 5.429804 6.937250 8.818641 7.498701 5.131838 48 H 6.718280 8.072714 9.857307 7.990355 5.624802 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372015 6.437114 6.187962 4.651479 4.331314 47 H 4.720723 6.816599 6.074780 4.767090 4.906079 48 H 3.316141 5.104180 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972462383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573956263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000002 -0.000008 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1268 224. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000094 0.000005414 0.000002049 2 9 0.000002803 0.000004140 0.000001928 3 9 -0.000002525 -0.000002218 -0.000001184 4 8 -0.000001019 -0.000001275 -0.000000593 5 7 0.000004498 -0.000001257 0.000000165 6 7 0.000004348 -0.000003522 -0.000000759 7 7 0.000007172 -0.000002909 -0.000000183 8 7 -0.000001419 0.000001186 0.000000263 9 7 -0.000003560 -0.000007238 -0.000003202 10 6 0.000005969 -0.000004449 -0.000000926 11 6 0.000006123 -0.000000931 0.000000508 12 6 0.000003009 0.000000569 0.000000599 13 6 0.000000268 0.000000834 0.000000318 14 6 -0.000001062 0.000003046 0.000001014 15 6 -0.000003839 0.000003257 0.000000723 16 6 -0.000000878 0.000003016 0.000001015 17 6 -0.000000246 0.000003796 0.000001401 18 6 -0.000001094 0.000001580 0.000000498 19 6 -0.000003117 -0.000005747 -0.000002560 20 6 -0.000001605 -0.000000277 -0.000000343 21 6 -0.000000869 -0.000000118 -0.000000160 22 6 -0.000001406 -0.000001877 -0.000000893 23 6 -0.000002656 -0.000003875 -0.000001815 24 6 -0.000003341 -0.000004089 -0.000002019 25 6 -0.000002832 -0.000002299 -0.000001235 26 6 0.000000151 0.000000885 0.000000340 27 6 -0.000001187 -0.000000746 -0.000000415 28 6 -0.000001256 -0.000000597 -0.000000409 29 6 0.000000014 0.000001071 0.000000406 30 6 0.000001361 0.000002687 0.000001230 31 6 0.000001469 0.000002519 0.000001157 32 1 0.000006290 -0.000006387 -0.000001583 33 1 0.000006554 0.000000880 0.000001185 34 1 -0.000001253 -0.000001125 -0.000000605 35 1 -0.000000094 0.000004562 0.000001719 36 1 0.000000071 0.000004573 0.000001738 37 1 0.000000088 0.000001417 0.000000546 38 1 -0.000000830 -0.000001739 -0.000000776 39 1 -0.000004282 -0.000005642 -0.000002697 40 1 -0.000003384 -0.000002445 -0.000001368 41 1 -0.000002141 -0.000002111 -0.000001081 42 1 -0.000000091 0.000001118 0.000000416 43 1 0.000002371 0.000004063 0.000001842 44 1 0.000003920 0.000002231 0.000001368 45 1 0.000002981 0.000000066 0.000000396 46 1 -0.000004808 0.000001720 0.000000014 47 1 -0.000004750 0.000004846 0.000001206 48 1 -0.000004010 0.000003394 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007238 RMS 0.000002681 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 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 48 DE= -3.64D-11 DEPred=-1.71D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00234 0.00285 0.00350 0.00679 Eigenvalues --- 0.00848 0.01132 0.01339 0.01686 0.01781 Eigenvalues --- 0.01831 0.01888 0.01945 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02240 Eigenvalues --- 0.02249 0.02257 0.02271 0.02274 0.02282 Eigenvalues --- 0.02297 0.02312 0.02316 0.02325 0.02573 Eigenvalues --- 0.02577 0.02671 0.03461 0.03822 0.04715 Eigenvalues --- 0.04833 0.04968 0.05382 0.05445 0.05608 Eigenvalues --- 0.05697 0.05924 0.06002 0.06541 0.06882 Eigenvalues --- 0.07517 0.08249 0.08475 0.09622 0.12747 Eigenvalues --- 0.15354 0.15521 0.15745 0.15897 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16046 0.16079 0.16144 0.16517 0.17091 Eigenvalues --- 0.19156 0.19428 0.20726 0.22058 0.22254 Eigenvalues --- 0.22802 0.22928 0.23093 0.23616 0.24019 Eigenvalues --- 0.24256 0.24611 0.24878 0.24987 0.25036 Eigenvalues --- 0.25182 0.25688 0.25803 0.26281 0.26479 Eigenvalues --- 0.29483 0.30004 0.30478 0.31350 0.32705 Eigenvalues --- 0.33713 0.34230 0.34811 0.34959 0.35009 Eigenvalues --- 0.35086 0.35177 0.35375 0.35844 0.35949 Eigenvalues --- 0.35979 0.35995 0.36033 0.36087 0.36183 Eigenvalues --- 0.36393 0.36487 0.36588 0.37033 0.38501 Eigenvalues --- 0.39194 0.40228 0.41543 0.42315 0.42917 Eigenvalues --- 0.43245 0.43944 0.46105 0.46382 0.46813 Eigenvalues --- 0.47213 0.47505 0.47616 0.48017 0.48372 Eigenvalues --- 0.48843 0.49354 0.50344 0.52297 0.52735 Eigenvalues --- 0.53460 0.53891 0.54554 0.55833 0.60168 Eigenvalues --- 0.63596 0.67437 1.28998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.72506604D-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= 2.12892515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 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0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 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0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.699243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102888 6.706427 2 9 0 -1.699285 11.030185 3.033307 3 9 0 2.320448 9.171565 -0.074978 4 8 0 1.177587 8.315614 4.491151 5 7 0 1.079823 11.286294 4.981163 6 7 0 2.364986 11.070298 5.328398 7 7 0 2.159978 13.023994 4.212447 8 7 0 -0.480229 7.326216 6.511738 9 7 0 3.576361 4.014575 12.029172 10 6 0 2.968584 12.139615 4.846985 11 6 0 0.978604 12.447412 4.314598 12 6 0 0.046875 10.313649 5.240527 13 6 0 0.063546 9.133609 4.239016 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261708 7.089063 3.486861 16 6 0 -1.427502 7.895021 5.824001 17 6 0 -2.170437 7.374858 8.072038 18 6 0 -0.877056 7.027933 7.795431 19 6 0 2.820367 4.524933 11.313510 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208767 6.272161 10.078874 22 6 0 0.686833 5.661150 10.934428 23 6 0 1.889664 5.153218 10.432860 24 6 0 2.180741 5.263793 9.070527 25 6 0 1.275240 5.874541 8.223242 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221027 9.172608 1.994436 28 6 0 1.316983 9.629086 0.693066 29 6 0 0.422672 10.534032 0.153053 30 6 0 -0.605855 11.000342 0.960008 31 6 0 -0.699053 10.542214 2.258819 32 1 0 4.029054 12.289118 4.964837 33 1 0 0.039475 12.822853 3.943732 34 1 0 0.993771 7.855477 5.327944 35 1 0 -2.085064 8.974365 4.124943 36 1 0 -2.727311 7.232106 8.981715 37 1 0 -1.126465 6.675094 10.482846 38 1 0 0.465418 5.580146 11.988537 39 1 0 3.109647 4.870322 8.684117 40 1 0 1.494056 5.954954 7.169056 41 1 0 1.937974 8.466349 2.381137 42 1 0 0.532960 10.865631 -0.868449 43 1 0 -1.330835 11.713239 0.596389 44 1 0 -0.907606 10.831386 5.208779 45 1 0 0.198754 9.920692 6.242959 46 1 0 -0.410906 6.452187 3.721440 47 1 0 -2.176929 6.517083 3.627398 48 1 0 -1.196965 7.386876 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382285 3.403406 5.619234 3.012410 0.000000 6 N 6.200823 4.667692 5.727447 3.114351 1.348655 7 N 7.487672 4.501061 5.766193 4.817842 2.185693 8 N 2.551119 5.225416 7.391478 2.794644 4.523124 9 N 9.328489 12.568882 13.216744 9.004156 10.430006 10 C 7.363529 5.129255 5.784041 4.237602 2.076915 11 C 6.297475 3.289578 5.639158 4.140352 1.342665 12 C 3.966706 2.904189 5.893054 2.414999 1.442322 13 C 3.993438 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753057 3.991194 5.464006 2.909156 5.033137 16 C 1.731274 4.206078 7.104552 2.956329 4.300907 17 C 1.711941 6.242773 9.474707 4.991697 5.951222 18 C 2.538429 6.274704 8.761423 4.098530 5.466546 19 C 8.171746 11.458941 12.310109 7.975750 9.425716 20 C 3.975516 7.546841 9.489556 4.772253 6.241996 21 C 4.688369 8.631364 10.858370 6.109037 7.265581 22 C 6.059778 9.846207 11.670421 6.985903 8.199881 23 C 6.749153 10.108050 11.258212 6.768435 8.245694 24 C 6.283957 9.206189 9.946380 5.593802 7.362435 25 C 4.971843 7.897081 8.990177 4.460592 6.311603 26 C 5.203819 2.363852 3.615359 2.349413 2.870371 27 C 6.352173 3.613595 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740382 3.611749 2.347312 4.930554 4.930354 30 C 6.833071 2.344152 3.602620 4.780941 4.369550 31 C 5.530499 1.355880 4.054957 3.669173 3.336047 32 H 8.282705 6.174916 6.167512 4.913652 3.115106 33 H 6.210103 2.658160 5.889378 4.680830 2.125935 34 H 4.140272 4.753596 5.716968 0.972490 3.449372 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132027 10.548226 6.048751 6.850922 37 H 4.410669 8.648154 11.383376 6.625736 7.509953 38 H 6.753321 10.704439 12.722729 8.012539 9.057644 39 H 7.106748 9.643723 9.790060 5.760543 7.680934 40 H 4.914955 7.284217 7.969036 3.583859 5.777686 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890160 43 H 7.268915 2.557516 4.499190 5.745015 5.021932 44 H 3.696889 2.323565 6.410416 3.345464 2.051494 45 H 3.624443 3.890423 6.706647 2.569674 2.057495 46 H 4.224060 4.805363 5.410000 2.566734 5.213230 47 H 3.538581 4.577028 6.401583 3.903020 5.931652 48 H 4.648405 3.725025 4.678877 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687459 0.000000 9 N 9.805663 12.011534 7.606902 0.000000 10 C 1.318912 1.355953 6.150977 10.861375 0.000000 11 C 2.201429 1.318532 5.760405 11.720739 2.082834 12 C 2.440057 3.587216 3.289160 9.910666 3.467768 13 C 3.199084 4.419369 2.954256 9.961470 4.224327 14 C 4.643881 5.818385 2.463368 10.008401 5.715316 15 C 5.691608 6.888964 3.133183 10.287394 6.727064 16 C 4.971014 6.463241 1.301480 8.865701 6.188434 17 C 6.461726 8.097016 2.300805 7.744424 7.714494 18 C 5.739146 7.616698 1.376340 6.843815 7.043548 19 C 8.880920 11.094829 6.465147 1.159381 9.991061 20 C 6.218562 8.288061 2.455724 5.377841 7.513915 21 C 7.225880 9.252738 3.729501 4.819497 8.479106 22 C 7.968855 10.078028 4.867716 3.501293 9.177900 23 C 7.829003 10.035722 5.070848 2.586439 9.009761 24 C 6.910353 9.155441 4.228682 3.501696 8.107770 25 C 6.046780 8.245235 2.849258 4.820761 7.315577 26 C 3.623610 4.165872 4.410382 11.311541 4.260288 27 C 4.003146 4.542508 5.168119 11.526007 4.471479 28 C 4.966055 4.962064 6.510770 12.850479 5.126946 29 C 5.553770 5.069203 7.179011 13.910114 5.576071 30 C 5.283334 4.724760 6.658581 13.741116 5.402143 31 C 4.369155 4.260275 5.336464 12.503960 4.764646 32 H 2.094474 2.144663 6.881638 10.889344 1.077422 33 H 3.224400 2.146904 6.089152 12.468747 3.140440 34 H 3.495039 5.414604 1.963202 8.144247 4.741839 35 H 5.064009 5.867498 3.314919 10.914582 6.006623 36 H 7.349145 8.954187 3.340512 7.705568 8.580376 37 H 7.620786 9.509318 4.075694 5.620148 8.854002 38 H 8.837849 10.897246 5.825661 3.482906 10.014701 39 H 7.089081 9.347730 4.861877 3.484181 8.221076 40 H 5.505750 7.691314 2.492032 5.632210 6.768772 41 H 3.955911 4.916819 4.920313 10.751148 4.542625 42 H 6.465224 5.755105 8.247496 14.918039 6.342042 43 H 6.038574 5.194201 7.413559 14.630739 6.060888 44 H 3.283481 3.900036 3.763850 10.634501 4.106971 45 H 2.617361 4.195219 2.695286 8.931444 3.813702 46 H 5.622707 7.073837 2.924807 9.531981 6.710785 47 H 6.652380 7.841615 3.442805 10.485833 7.718586 48 H 5.881078 6.795665 4.132934 11.228233 6.762016 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438653 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477758 17 C 7.054475 4.644397 4.772414 3.903911 4.683088 18 C 6.703016 4.263462 4.238713 3.656581 4.326139 19 C 10.730449 8.836437 8.881915 8.881634 9.192091 20 C 7.544263 5.242705 5.250234 4.912800 5.438260 21 C 8.530560 6.309404 6.508915 6.131031 6.725374 22 C 9.484758 7.380772 7.568024 7.321329 7.829559 23 C 9.563913 7.548923 7.585638 7.508452 7.869278 24 C 8.698758 6.687551 6.542285 6.558380 6.808774 25 C 7.652981 5.487363 5.288078 5.200207 5.508582 26 C 3.288777 2.527655 1.516856 2.516161 3.004354 27 C 4.020729 3.635618 2.525752 3.555135 3.568258 28 C 4.601407 4.770870 3.793463 4.696253 4.572380 29 C 4.613950 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119503 6.636150 7.564203 33 H 1.077247 2.824506 3.701120 4.708872 5.897301 34 H 4.702442 2.635690 1.919558 2.480671 3.010675 35 H 4.635093 2.753793 2.157522 1.089632 2.153933 36 H 7.919293 5.584667 5.822181 4.936931 5.688750 37 H 8.706220 6.488276 6.815118 6.306688 7.009527 38 H 10.310773 8.253295 8.534850 8.253690 8.805583 39 H 9.002574 7.132229 6.871191 7.025579 7.144440 40 H 7.110952 4.981143 4.553607 4.566513 4.736982 41 H 4.528523 3.894212 2.722211 3.780573 3.654793 42 H 5.437335 6.153093 5.413544 6.115784 6.037552 43 H 4.438197 5.042316 4.676273 5.095197 5.453679 44 H 2.639866 1.086321 2.183122 2.664023 4.134655 45 H 3.272775 1.087361 2.157213 2.846150 4.212737 46 H 6.182661 4.174695 2.771825 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818006 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188267 6.530936 10.535840 7.363985 28 C 6.071711 8.467164 7.875493 11.878820 8.740171 29 C 6.522820 8.911505 8.508112 12.900156 9.518452 30 C 5.828941 8.134680 7.910537 12.683254 9.047373 31 C 4.499866 6.781639 6.560178 11.427223 7.714894 32 H 7.058347 8.499315 7.730604 10.101938 8.036077 33 H 5.474574 7.183820 7.018312 11.441262 8.011378 34 H 2.471883 4.215834 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848316 7.103291 6.269611 9.803095 6.921674 42 H 7.580029 9.971267 9.580130 13.922529 10.586924 43 H 6.474262 8.683997 8.601408 13.555844 9.809055 44 H 3.044836 4.662679 4.599777 9.536082 5.744267 45 H 2.631269 3.929359 3.454792 7.854779 4.314315 46 H 2.745178 4.782779 4.140795 8.473191 5.014644 47 H 2.699151 4.526659 4.395809 9.381788 5.560732 48 H 3.427843 5.713709 5.375100 10.150641 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000452 7.886278 6.675579 27 C 8.707183 9.619727 9.370676 8.140698 7.048277 28 C 10.084158 11.001231 10.734288 9.485975 8.414386 29 C 10.820544 11.834390 11.695283 10.506549 9.357653 30 C 10.279450 11.387145 11.408391 10.317637 9.086634 31 C 8.923396 10.050455 10.127076 9.085941 7.826835 32 H 8.961935 9.525567 9.241068 8.344349 7.703732 33 H 8.978483 10.028902 10.215443 9.381282 8.253505 34 H 5.150177 6.028428 5.845083 4.704536 3.519387 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267262 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088085 8.706860 7.420462 6.425486 42 H 11.895126 12.900318 12.735458 11.527317 10.398115 43 H 10.990081 12.147996 12.254046 11.213275 9.952432 44 H 6.707662 7.877602 8.207151 7.446414 6.198557 45 H 5.309623 6.355454 6.568352 5.797424 4.631595 46 H 6.363194 7.338798 7.212704 6.061489 4.841795 47 H 6.749458 7.894709 8.044353 7.084326 5.783780 48 H 7.780926 8.868495 8.852811 7.736624 6.467078 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140968 5.140130 5.716565 6.264151 6.259551 33 H 3.391191 4.303500 4.732758 4.444636 3.555362 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235022 8.256936 9.529089 9.938329 9.113066 37 H 8.325888 9.154311 10.513624 11.135343 10.472023 38 H 10.034658 10.647008 12.029411 12.830491 12.335097 39 H 8.102678 8.174863 9.471872 10.586619 10.537740 40 H 5.847130 6.099552 7.447754 8.446308 8.271508 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236261 4.262823 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360046 3.611985 4.716920 5.485407 5.324399 47 H 3.996065 4.611343 5.522888 5.913111 5.448198 48 H 2.664159 3.039034 3.795496 4.215038 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720944 0.000000 33 H 2.930130 4.152623 0.000000 34 H 4.416303 5.385347 5.244191 0.000000 35 H 2.803854 7.005388 4.399700 3.489749 0.000000 36 H 7.763246 9.346505 8.018281 5.252151 5.199633 37 H 9.097908 9.409840 9.050656 5.697519 6.828506 38 H 10.983876 10.346119 10.833149 7.058314 8.936543 39 H 9.378753 8.349664 9.753971 4.965076 8.038300 40 H 7.068459 7.169828 7.725707 2.692948 5.585120 41 H 3.358287 5.065736 5.002512 3.154101 4.414043 42 H 3.376724 6.948109 5.218365 6.904249 5.946840 43 H 2.129348 6.938543 3.783344 6.532513 4.530009 44 H 2.971427 5.153165 2.542292 3.533478 2.451456 45 H 4.131067 4.681265 3.705989 2.394664 3.255358 46 H 4.353230 7.438350 6.390433 2.554055 3.054014 47 H 4.500979 8.580173 6.691431 3.838814 2.508829 48 H 3.199623 7.596616 5.773576 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303703 4.943408 4.291269 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845173 10.139070 7.350632 5.424789 42 H 10.993526 12.213362 13.901188 11.568689 9.467837 43 H 9.609599 11.098050 13.062251 11.487155 9.183561 44 H 5.522788 6.718515 8.684804 7.984396 5.778430 45 H 4.826089 5.501523 7.205769 6.319714 4.273469 46 H 5.800388 6.802818 8.359025 6.286871 3.970161 47 H 5.429815 6.937262 8.818644 7.498674 5.131808 48 H 6.718286 8.072716 9.857305 7.990336 5.624783 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478133 7.181695 6.118547 1.767180 0.000000 46 H 3.372017 6.437115 6.187962 4.651480 4.331313 47 H 4.720724 6.816598 6.074778 4.767091 4.906076 48 H 3.316142 5.104180 4.705441 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972578202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574072092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000001 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3231 2939. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000032 0.000005398 0.000002065 2 9 0.000002790 0.000004150 0.000001945 3 9 -0.000002569 -0.000002206 -0.000001150 4 8 -0.000000955 -0.000001239 -0.000000658 5 7 0.000004664 -0.000001119 0.000000142 6 7 0.000004496 -0.000003597 -0.000000780 7 7 0.000007019 -0.000002917 -0.000000127 8 7 -0.000001418 0.000001195 0.000000304 9 7 -0.000003610 -0.000007191 -0.000003247 10 6 0.000005892 -0.000004554 -0.000000906 11 6 0.000006106 -0.000000814 0.000000422 12 6 0.000002962 0.000000540 0.000000623 13 6 0.000000216 0.000000655 0.000000367 14 6 -0.000001055 0.000003072 0.000000997 15 6 -0.000003839 0.000003272 0.000000729 16 6 -0.000000795 0.000003004 0.000001105 17 6 -0.000000295 0.000003783 0.000001397 18 6 -0.000001030 0.000001620 0.000000379 19 6 -0.000002969 -0.000005849 -0.000002419 20 6 -0.000001595 -0.000000305 -0.000000314 21 6 -0.000000926 -0.000000097 -0.000000206 22 6 -0.000001521 -0.000001863 -0.000000858 23 6 -0.000002636 -0.000003871 -0.000001889 24 6 -0.000003297 -0.000004054 -0.000002086 25 6 -0.000002864 -0.000002264 -0.000001251 26 6 0.000000247 0.000000824 0.000000393 27 6 -0.000001096 -0.000000788 -0.000000507 28 6 -0.000001226 -0.000000627 -0.000000388 29 6 0.000000030 0.000001056 0.000000417 30 6 0.000001382 0.000002723 0.000001138 31 6 0.000001304 0.000002664 0.000001147 32 1 0.000006306 -0.000006397 -0.000001594 33 1 0.000006560 0.000000883 0.000001210 34 1 -0.000001297 -0.000001150 -0.000000559 35 1 -0.000000106 0.000004585 0.000001700 36 1 0.000000057 0.000004580 0.000001735 37 1 0.000000095 0.000001363 0.000000542 38 1 -0.000000842 -0.000001772 -0.000000737 39 1 -0.000004258 -0.000005619 -0.000002685 40 1 -0.000003367 -0.000002423 -0.000001347 41 1 -0.000002170 -0.000002106 -0.000001083 42 1 -0.000000096 0.000001122 0.000000416 43 1 0.000002385 0.000004056 0.000001860 44 1 0.000003865 0.000002254 0.000001353 45 1 0.000002980 0.000000054 0.000000438 46 1 -0.000004792 0.000001717 0.000000022 47 1 -0.000004750 0.000004849 0.000001210 48 1 -0.000004014 0.000003403 0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007191 RMS 0.000002680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000046 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 49 DE= 2.36D-11 DEPred=-3.70D-12 R=-6.39D+00 Trust test=-6.39D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00236 0.00318 0.00367 0.00681 Eigenvalues --- 0.00851 0.01141 0.01349 0.01686 0.01786 Eigenvalues --- 0.01833 0.01894 0.01945 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02250 0.02257 0.02272 0.02275 0.02282 Eigenvalues --- 0.02298 0.02312 0.02316 0.02325 0.02575 Eigenvalues --- 0.02588 0.02673 0.03462 0.03845 0.04719 Eigenvalues --- 0.04839 0.04970 0.05384 0.05452 0.05607 Eigenvalues --- 0.05698 0.05937 0.06016 0.06551 0.06942 Eigenvalues --- 0.07533 0.08291 0.08502 0.09624 0.12760 Eigenvalues --- 0.15340 0.15573 0.15752 0.15898 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16046 0.16079 0.16144 0.16530 0.17091 Eigenvalues --- 0.19159 0.19441 0.20744 0.22058 0.22254 Eigenvalues --- 0.22829 0.22931 0.23100 0.23621 0.24013 Eigenvalues --- 0.24260 0.24609 0.24882 0.24989 0.25031 Eigenvalues --- 0.25181 0.25682 0.25816 0.26333 0.26491 Eigenvalues --- 0.29528 0.30003 0.30523 0.31385 0.32717 Eigenvalues --- 0.33723 0.34209 0.34825 0.34961 0.35010 Eigenvalues --- 0.35089 0.35194 0.35377 0.35846 0.35949 Eigenvalues --- 0.35981 0.35995 0.36034 0.36091 0.36185 Eigenvalues --- 0.36394 0.36487 0.36594 0.37035 0.38496 Eigenvalues --- 0.39191 0.40233 0.41569 0.42327 0.42917 Eigenvalues --- 0.43259 0.43962 0.46108 0.46391 0.46827 Eigenvalues --- 0.47234 0.47541 0.47623 0.48019 0.48369 Eigenvalues --- 0.48840 0.49367 0.50375 0.52314 0.52791 Eigenvalues --- 0.53505 0.53887 0.54550 0.55828 0.60179 Eigenvalues --- 0.63620 0.67373 1.29066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.96384910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51073371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88542 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91831 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 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A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08211 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 -0.00000 0.00000 -0.00002 -0.00002 3.13297 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 0.00000 0.00000 -0.00001 -0.00001 -3.12076 D5 1.24163 0.00000 0.00000 -0.00002 -0.00002 1.24161 D6 -0.85335 -0.00000 0.00000 -0.00002 -0.00002 -0.85337 D7 -2.93645 0.00000 0.00000 -0.00002 -0.00002 -2.93647 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 0.00000 0.00000 -0.00000 -0.00000 -3.13737 D12 -3.07208 0.00000 0.00000 -0.00000 -0.00000 -3.07208 D13 0.08193 0.00000 0.00000 -0.00000 -0.00000 0.08193 D14 -1.34929 0.00000 0.00000 0.00004 0.00004 -1.34925 D15 2.79534 0.00000 0.00000 0.00005 0.00005 2.79539 D16 0.74826 0.00000 0.00000 0.00005 0.00005 0.74830 D17 1.70617 0.00000 0.00000 0.00004 0.00004 1.70621 D18 -0.43238 0.00000 0.00000 0.00004 0.00004 -0.43234 D19 -2.47947 0.00000 0.00000 0.00005 0.00005 -2.47942 D20 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00284 D21 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D22 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D23 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D26 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D27 -3.13873 0.00000 0.00000 0.00001 0.00001 -3.13872 D28 0.01058 0.00000 0.00000 0.00000 0.00000 0.01059 D29 -3.13852 0.00000 0.00000 0.00000 0.00000 -3.13852 D30 1.24912 0.00000 0.00000 0.00002 0.00002 1.24914 D31 -2.92271 0.00000 0.00000 0.00002 0.00002 -2.92268 D32 -0.81158 0.00000 0.00000 0.00002 0.00002 -0.81156 D33 -2.92616 0.00000 0.00000 0.00002 0.00002 -2.92614 D34 -0.81480 -0.00000 0.00000 0.00002 0.00002 -0.81478 D35 1.29633 0.00000 0.00000 0.00002 0.00002 1.29635 D36 -0.84237 0.00000 0.00000 0.00002 0.00002 -0.84235 D37 1.26900 0.00000 0.00000 0.00002 0.00002 1.26901 D38 -2.90306 0.00000 0.00000 0.00002 0.00002 -2.90305 D39 -0.98012 0.00000 0.00000 0.00000 0.00000 -0.98012 D40 1.14482 0.00000 0.00000 0.00000 0.00000 1.14482 D41 -3.07524 0.00000 0.00000 0.00000 0.00000 -3.07523 D42 -3.08287 0.00000 0.00000 -0.00000 -0.00000 -3.08287 D43 -0.95792 0.00000 0.00000 -0.00000 -0.00000 -0.95792 D44 1.10521 0.00000 0.00000 -0.00000 -0.00000 1.10521 D45 1.07404 -0.00000 0.00000 0.00000 0.00000 1.07404 D46 -3.08420 -0.00000 0.00000 0.00000 0.00000 -3.08420 D47 -1.02107 0.00000 0.00000 0.00000 0.00000 -1.02107 D48 0.08498 0.00000 0.00000 -0.00000 -0.00000 0.08497 D49 -3.06321 0.00000 0.00000 0.00000 0.00000 -3.06321 D50 2.17362 -0.00000 0.00000 0.00000 0.00000 2.17362 D51 -0.97457 -0.00000 0.00000 0.00000 0.00000 -0.97456 D52 -2.00659 0.00000 0.00000 0.00000 0.00000 -2.00659 D53 1.12841 0.00000 0.00000 0.00000 0.00000 1.12842 D54 1.02042 0.00000 0.00000 -0.00000 -0.00000 1.02041 D55 3.11459 0.00000 0.00000 -0.00000 -0.00000 3.11458 D56 -1.07333 0.00000 0.00000 -0.00000 -0.00000 -1.07333 D57 -1.10481 -0.00000 0.00000 -0.00001 -0.00001 -1.10482 D58 0.98936 -0.00000 0.00000 -0.00001 -0.00001 0.98935 D59 3.08463 -0.00000 0.00000 -0.00001 -0.00001 3.08463 D60 3.09637 0.00000 0.00000 -0.00000 -0.00000 3.09637 D61 -1.09264 0.00000 0.00000 -0.00000 -0.00000 -1.09264 D62 1.00263 0.00000 0.00000 -0.00000 -0.00000 1.00263 D63 2.29973 0.00000 0.00000 0.00006 0.00006 2.29979 D64 -0.85180 0.00000 0.00000 0.00004 0.00004 -0.85176 D65 -1.84325 0.00000 0.00000 0.00006 0.00006 -1.84319 D66 1.28840 0.00000 0.00000 0.00004 0.00004 1.28844 D67 0.24760 0.00000 0.00000 0.00006 0.00006 0.24766 D68 -2.90394 0.00000 0.00000 0.00004 0.00004 -2.90390 D69 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D70 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D71 3.11446 0.00000 0.00000 0.00001 0.00001 3.11447 D72 -0.01899 0.00000 0.00000 0.00000 0.00000 -0.01899 D73 2.94918 0.00000 0.00000 0.00005 0.00005 2.94923 D74 -0.19131 0.00000 0.00000 0.00005 0.00005 -0.19126 D75 -0.20096 0.00000 0.00000 0.00005 0.00005 -0.20091 D76 2.94174 0.00000 0.00000 0.00005 0.00005 2.94179 D77 3.13764 0.00000 0.00000 0.00000 0.00000 3.13765 D78 -0.01777 0.00000 0.00000 0.00001 0.00001 -0.01776 D79 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D80 3.12273 0.00000 0.00000 0.00000 0.00000 3.12273 D81 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D82 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D83 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D84 3.13700 0.00000 0.00000 -0.00000 -0.00000 3.13700 D85 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12347 0.00000 0.00000 -0.00000 -0.00000 -3.12347 D88 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D89 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D90 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D91 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D92 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D93 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D94 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D95 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D96 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D97 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D98 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.000434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902461 8.102826 6.706405 2 9 0 -1.699255 11.030215 3.033345 3 9 0 2.320410 9.171552 -0.075004 4 8 0 1.177580 8.315573 4.491127 5 7 0 1.079862 11.286268 4.981150 6 7 0 2.365041 11.070241 5.328306 7 7 0 2.159997 13.023981 4.212440 8 7 0 -0.480229 7.326227 6.511745 9 7 0 3.576373 4.014660 12.029218 10 6 0 2.968627 12.139568 4.846900 11 6 0 0.978621 12.447411 4.314634 12 6 0 0.046914 10.313626 5.240534 13 6 0 0.063553 9.133593 4.239014 14 6 0 -1.257831 8.318822 4.395547 15 6 0 -1.261747 7.089079 3.486850 16 6 0 -1.427507 7.895016 5.824001 17 6 0 -2.170465 7.374796 8.072016 18 6 0 -0.877068 7.027914 7.795427 19 6 0 2.820375 4.524998 11.313547 20 6 0 0.069198 6.385525 8.712607 21 6 0 -0.208823 6.272083 10.078863 22 6 0 0.686782 5.661093 10.934427 23 6 0 1.889666 5.153259 10.432885 24 6 0 2.180790 5.263909 9.070569 25 6 0 1.275283 5.874635 8.223273 26 6 0 0.192238 9.629924 2.811447 27 6 0 1.221010 9.172593 1.994421 28 6 0 1.316962 9.629084 0.693056 29 6 0 0.422663 10.534054 0.153063 30 6 0 -0.605846 11.000376 0.960034 31 6 0 -0.699039 10.542235 2.258841 32 1 0 4.029105 12.289052 4.964698 33 1 0 0.039477 12.822878 3.943832 34 1 0 0.993770 7.855447 5.327928 35 1 0 -2.085062 8.974389 4.124959 36 1 0 -2.727350 7.232020 8.981683 37 1 0 -1.126563 6.674937 10.482816 38 1 0 0.465330 5.580029 11.988523 39 1 0 3.109736 4.870515 8.684178 40 1 0 1.494137 5.955106 7.169100 41 1 0 1.937947 8.466315 2.381106 42 1 0 0.532947 10.865663 -0.868437 43 1 0 -1.330815 11.713291 0.596430 44 1 0 -0.907563 10.831370 5.208812 45 1 0 0.198813 9.920661 6.242961 46 1 0 -0.410952 6.452187 3.721413 47 1 0 -2.176975 6.517113 3.627392 48 1 0 -1.197011 7.386903 2.441872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848575 0.000000 3 F 8.626011 5.410561 0.000000 4 O 4.647521 4.215517 4.784174 0.000000 5 N 5.382351 3.403381 5.619224 3.012424 0.000000 6 N 6.200910 4.667649 5.727371 3.114342 1.348655 7 N 7.487730 4.501021 5.766206 4.817875 2.185693 8 N 2.551119 5.225401 7.391486 2.794643 4.523110 9 N 9.328491 12.568851 13.216777 9.004159 10.429962 10 C 7.363607 5.129207 5.783982 4.237613 2.076915 11 C 6.297522 3.289554 5.639200 4.140389 1.342665 12 C 3.966765 2.904185 5.893052 2.415001 1.442322 13 C 3.993462 2.856274 4.868840 1.404911 2.493524 14 C 2.844561 3.066285 5.789368 2.437287 3.822757 15 C 3.753020 3.991194 5.464005 2.909153 5.033136 16 C 1.731274 4.206077 7.104554 2.956332 4.300917 17 C 1.711940 6.242783 9.474715 4.991716 5.951276 18 C 2.538429 6.274698 8.761435 4.098541 5.466563 19 C 8.171748 11.458912 12.310139 7.975754 9.425678 20 C 3.975516 7.546826 9.489574 4.772262 6.241994 21 C 4.688366 8.631369 10.858405 6.109071 7.265634 22 C 6.059776 9.846204 11.670460 6.985932 8.199914 23 C 6.749154 10.108025 11.258240 6.768440 8.245665 24 C 6.283960 9.206145 9.946390 5.593779 7.362349 25 C 4.971847 7.897039 8.990181 4.460564 6.311522 26 C 5.203834 2.363852 3.615359 2.349413 2.870359 27 C 6.352181 3.613594 2.343332 2.640059 3.661706 28 C 7.502890 4.066654 1.343935 4.021204 4.603284 29 C 7.740389 3.611749 2.347312 4.930554 4.930331 30 C 6.833083 2.344153 3.602621 4.780941 4.369522 31 C 5.530516 1.355880 4.054958 3.669173 3.336022 32 H 8.282792 6.174861 6.167418 4.913655 3.115106 33 H 6.210128 2.658160 5.889473 4.680877 2.125936 34 H 4.140291 4.753593 5.716973 0.972490 3.449376 35 H 2.844579 2.359425 6.089889 3.348574 4.011806 36 H 2.442510 7.132040 10.548234 6.048773 6.850989 37 H 4.410664 8.648182 11.383422 6.625790 7.510061 38 H 6.753317 10.704447 12.722777 8.012581 9.057709 39 H 7.106753 9.643662 9.790058 5.760497 7.680800 40 H 4.914963 7.284158 7.969021 3.583790 5.777546 41 H 6.501530 4.497581 2.583818 2.247904 3.930480 42 H 8.764333 4.498189 2.587387 5.970213 5.890136 43 H 7.268929 2.557517 4.499190 5.745015 5.021901 44 H 3.696938 2.323569 6.410423 3.345464 2.051493 45 H 3.624528 3.890425 6.706640 2.569672 2.057498 46 H 4.224028 4.805362 5.409997 2.566729 5.213233 47 H 3.538522 4.577029 6.401583 3.903016 5.931651 48 H 4.648371 3.725025 4.678877 3.271170 5.180457 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849095 6.687451 0.000000 9 N 9.805650 12.011495 7.606906 0.000000 10 C 1.318912 1.355953 6.150981 10.861362 0.000000 11 C 2.201430 1.318532 5.760388 11.720684 2.082834 12 C 2.440058 3.587216 3.289135 9.910615 3.467768 13 C 3.199064 4.419379 2.954247 9.961459 4.224318 14 C 4.643872 5.818384 2.463372 10.008410 5.715309 15 C 5.691590 6.888967 3.133208 10.287444 6.727052 16 C 4.971035 6.463250 1.301480 8.865704 6.188452 17 C 6.461816 8.097068 2.300805 7.744424 7.714576 18 C 5.739195 7.616717 1.376340 6.843817 7.043592 19 C 8.880914 11.094798 6.465151 1.159381 9.991055 20 C 6.218597 8.288066 2.455725 5.377843 7.513946 21 C 7.225986 9.252802 3.729506 4.819497 8.479210 22 C 7.968940 10.078074 4.867720 3.501293 9.177986 23 C 7.829009 10.035700 5.070852 2.586439 9.009767 24 C 6.910279 9.155357 4.228683 3.501697 8.107697 25 C 6.046711 8.245159 2.849258 4.820762 7.315510 26 C 3.623557 4.165871 4.410378 11.311537 4.260248 27 C 4.003082 4.542521 5.168123 11.526021 4.471436 28 C 4.965979 4.962066 6.510774 12.850497 5.126884 29 C 5.553690 5.069182 7.179012 13.910121 5.575994 30 C 5.283262 4.724723 6.658577 13.741108 5.402068 31 C 4.369096 4.260247 5.336458 12.503946 4.764588 32 H 2.094474 2.144663 6.881648 10.889352 1.077422 33 H 3.224400 2.146904 6.089125 12.468673 3.140440 34 H 3.495037 5.414623 1.963204 8.144248 4.741850 35 H 5.063996 5.867484 3.314917 10.914581 6.006606 36 H 7.349255 8.954253 3.340512 7.705569 8.580478 37 H 7.620956 9.509440 4.075701 5.620146 8.854170 38 H 8.837976 10.897329 5.825667 3.482905 10.014830 39 H 7.088938 9.347591 4.861876 3.484183 8.220933 40 H 5.505597 7.691177 2.492029 5.632210 6.768627 41 H 3.955860 4.916850 4.920320 10.751174 4.542601 42 H 6.465141 5.755080 8.247498 14.918050 6.341959 43 H 6.038503 5.194151 7.413554 14.630724 6.060809 44 H 3.283486 3.900029 3.763811 10.634433 4.106971 45 H 2.617379 4.195218 2.695260 8.931379 3.813713 46 H 5.622692 7.073851 2.924841 9.532048 6.710780 47 H 6.652367 7.841616 3.442833 10.485894 7.718576 48 H 5.881046 6.795665 4.132956 11.228287 6.761991 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438671 1.547837 0.000000 14 C 4.696116 2.528953 1.560259 0.000000 15 C 5.866532 3.896884 2.549942 1.529056 0.000000 16 C 5.365813 2.892063 2.503900 1.499627 2.477757 17 C 7.054508 4.644436 4.772432 3.903909 4.683070 18 C 6.703018 4.263464 4.238717 3.656584 4.326147 19 C 10.730400 8.836390 8.881905 8.881643 9.192139 20 C 7.544248 5.242686 5.250233 4.912804 5.438284 21 C 8.530594 6.309429 6.508937 6.131038 6.725382 22 C 9.484774 7.380779 7.568039 7.321337 7.829578 23 C 9.563872 7.548883 7.585630 7.508460 7.869320 24 C 8.698668 6.687468 6.542252 6.558386 6.808834 25 C 7.652898 5.487281 5.288044 5.200211 5.508638 26 C 3.288799 2.527653 1.516856 2.516160 3.004353 27 C 4.020768 3.635616 2.525752 3.555134 3.568256 28 C 4.601441 4.770867 3.793463 4.696252 4.572379 29 C 4.613968 5.106089 4.334195 5.072474 5.081263 30 C 3.982184 4.384108 3.832060 4.406651 4.702473 31 C 3.266577 3.082078 2.546941 3.133900 3.707956 32 H 3.122998 4.453790 5.119487 6.636140 7.564183 33 H 1.077247 2.824507 3.701154 4.708883 5.897327 34 H 4.702460 2.635681 1.919556 2.480676 3.010688 35 H 4.635084 2.753794 2.157521 1.089632 2.153933 36 H 7.919335 5.584714 5.822201 4.936929 5.688727 37 H 8.706304 6.488346 6.815162 6.306697 7.009517 38 H 10.310819 8.253325 8.534878 8.253699 8.805593 39 H 9.002440 7.132112 6.871139 7.025583 7.144516 40 H 7.110820 4.981016 4.553543 4.566516 4.737061 41 H 4.528572 3.894212 2.722211 3.780572 3.654790 42 H 5.437350 6.153089 5.413544 6.115784 6.037552 43 H 4.438183 5.042311 4.676272 5.095198 5.453681 44 H 2.639855 1.086321 2.183122 2.664017 4.134651 45 H 3.272768 1.087361 2.157214 2.846161 4.212746 46 H 6.182680 4.174695 2.771823 2.157774 1.088349 47 H 6.752668 4.686301 3.498573 2.163572 1.088366 48 H 5.818020 4.236221 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715999 6.598284 5.684439 0.000000 20 C 3.586466 2.530830 1.466050 4.218462 0.000000 21 C 4.714123 3.015203 2.496380 3.708475 1.398864 22 C 5.964653 4.392497 3.763927 2.446766 2.417166 23 C 6.305766 5.195536 4.257386 1.427059 2.791405 24 C 5.521117 4.938255 3.753424 2.446633 2.417639 25 C 4.140473 3.761188 2.479056 3.709262 1.398247 26 C 3.835227 6.192056 5.723105 10.259293 6.735351 27 C 4.828305 7.188277 6.530945 10.535854 7.363996 28 C 6.071713 8.467172 7.875502 11.878837 8.740182 29 C 6.522821 8.911512 8.508117 12.900163 9.518457 30 C 5.828942 8.134689 7.910539 12.683247 9.047371 31 C 4.499867 6.781650 6.560178 11.427210 7.714890 32 H 7.058370 8.499412 7.730663 10.101953 8.036126 33 H 5.474569 7.183825 7.018294 11.441194 8.011342 34 H 2.471889 4.215854 3.205214 7.089148 3.804150 35 H 2.117586 4.259725 4.326702 9.774262 5.691183 36 H 3.478521 1.076104 2.207352 6.598697 2.934218 37 H 4.825321 2.718729 2.721930 4.570631 2.155747 38 H 6.851521 5.050508 4.634702 2.667381 3.396671 39 H 6.157500 5.875942 4.619400 2.667713 3.397195 40 H 3.756135 4.032379 2.676904 4.580454 2.144324 41 H 4.848318 7.103303 6.269623 9.803120 6.921691 42 H 7.580030 9.971273 9.580136 13.922539 10.586931 43 H 6.474262 8.684005 8.601407 13.555830 9.809050 44 H 3.044828 4.662699 4.599759 9.536018 5.744230 45 H 2.631289 3.929421 3.454802 7.854719 4.314294 46 H 2.745180 4.782765 4.140811 8.473254 5.014679 47 H 2.699149 4.526626 4.395815 9.381845 5.560757 48 H 3.427842 5.713692 5.375108 10.150690 6.475196 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015690 9.054225 9.000451 7.886256 6.675556 27 C 8.707214 9.619757 9.370689 8.140691 7.048267 28 C 10.084188 11.001261 10.734303 9.485972 8.414380 29 C 10.820568 11.834412 11.695290 10.506539 9.357641 30 C 10.279466 11.387157 11.408386 10.317615 9.086612 31 C 8.923411 10.050464 10.127066 9.085911 7.826806 32 H 8.962067 9.525683 9.241094 8.344284 7.703674 33 H 8.978484 10.028887 10.215384 9.381186 8.253418 34 H 5.150209 6.028454 5.845087 4.704513 3.519359 35 H 6.802331 8.064112 8.377913 7.511605 6.139753 36 H 2.910027 4.235246 5.267264 5.288780 4.294036 37 H 1.080610 2.126041 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287263 9.088123 8.706883 7.420464 6.425484 42 H 11.895149 12.900341 12.735468 11.527310 10.398106 43 H 10.990093 12.148003 12.254035 11.213248 9.952406 44 H 6.707662 7.877586 8.207093 7.446322 6.198468 45 H 5.309655 6.355461 6.568300 5.797321 4.631495 46 H 6.363212 7.338829 7.212761 6.061568 4.841869 47 H 6.749454 7.894721 8.044402 7.084406 5.783855 48 H 7.780936 8.868516 8.852855 7.736683 6.467132 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817366 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140915 5.140065 5.716474 6.264046 6.259456 33 H 3.391251 4.303581 4.732846 4.444713 3.555419 34 H 3.181807 3.591487 4.973156 5.854941 5.614967 35 H 2.709453 3.938094 4.876510 4.949464 4.038497 36 H 7.235036 8.256948 9.529098 9.938337 9.113076 37 H 8.325929 9.154356 10.513667 11.135381 10.472056 38 H 10.034688 10.647049 12.029451 12.830523 12.335119 39 H 8.102638 8.174840 9.471856 10.586594 10.537702 40 H 5.847082 6.099518 7.447728 8.446278 8.271468 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896752 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196984 5.175525 5.236268 4.262830 45 H 3.443814 4.433349 5.668925 6.124804 5.451842 46 H 3.360043 3.611981 4.716917 5.485406 5.324399 47 H 3.996064 4.611341 5.522888 5.913113 5.448201 48 H 2.664159 3.039034 3.795497 4.215039 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720873 0.000000 33 H 2.930176 4.152623 0.000000 34 H 4.416303 5.385356 5.244213 0.000000 35 H 2.803854 7.005369 4.399697 3.489752 0.000000 36 H 7.763258 9.346627 8.018289 5.252173 5.199630 37 H 9.097942 9.410040 9.050699 5.697569 6.828510 38 H 10.983896 10.346285 10.833156 7.058350 8.936544 39 H 9.378707 8.349519 9.753843 4.965033 8.038296 40 H 7.068410 7.169682 7.725587 2.692876 5.585117 41 H 3.358287 5.065689 5.002594 3.154107 4.414041 42 H 3.376724 6.947994 5.218442 6.904252 5.946838 43 H 2.129348 6.938445 3.783383 6.532513 4.530009 44 H 2.971433 5.153167 2.542275 3.533465 2.451452 45 H 4.131066 4.681280 3.705974 2.394650 3.255371 46 H 4.353229 7.438338 6.390466 2.554070 3.054014 47 H 4.500982 8.580158 6.691447 3.838826 2.508830 48 H 3.199624 7.596579 5.773613 3.653543 2.478211 36 37 38 39 40 36 H 0.000000 37 H 2.264124 0.000000 38 H 4.686509 2.449510 0.000000 39 H 6.303712 4.943407 4.291270 0.000000 40 H 4.768324 4.285667 4.942264 2.466163 0.000000 41 H 8.176558 8.845223 10.139118 7.350618 5.424760 42 H 10.993533 12.213399 13.901220 11.568669 9.467812 43 H 9.609608 11.098079 13.062267 11.487113 9.183520 44 H 5.522816 6.718558 8.684809 7.984276 5.778308 45 H 4.826159 5.501611 7.205803 6.319572 4.273316 46 H 5.800369 6.802815 8.359046 6.286969 3.970264 47 H 5.429773 6.937226 8.818640 7.498779 5.131920 48 H 6.718263 8.072710 9.857318 7.990411 5.624856 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656859 6.245735 4.714976 0.000000 45 H 4.478128 7.181689 6.118545 1.767179 0.000000 46 H 3.372011 6.437114 6.187963 4.651476 4.331319 47 H 4.720721 6.816601 6.074783 4.767086 4.906088 48 H 3.316140 5.104182 4.705443 4.427651 4.776665 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704099 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973123895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574617738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000011 -0.000028 0.000031 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2715. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1709 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3091 1659. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000139 0.000005439 0.000002109 2 9 0.000002769 0.000004194 0.000001955 3 9 -0.000002589 -0.000002184 -0.000001158 4 8 -0.000000926 -0.000001288 -0.000000459 5 7 0.000004275 -0.000001314 0.000000243 6 7 0.000004433 -0.000003505 -0.000000700 7 7 0.000007060 -0.000003041 -0.000000236 8 7 -0.000001407 0.000001241 0.000000188 9 7 -0.000003559 -0.000007252 -0.000003228 10 6 0.000005946 -0.000004381 -0.000000896 11 6 0.000006306 -0.000000883 0.000000339 12 6 0.000003051 0.000000552 0.000000581 13 6 0.000000133 0.000000918 0.000000317 14 6 -0.000000935 0.000003135 0.000001038 15 6 -0.000003906 0.000003260 0.000000761 16 6 -0.000000982 0.000002877 0.000001003 17 6 -0.000000323 0.000003880 0.000001462 18 6 -0.000001138 0.000001507 0.000000431 19 6 -0.000003302 -0.000005618 -0.000002685 20 6 -0.000001612 -0.000000254 -0.000000284 21 6 -0.000000860 -0.000000172 -0.000000087 22 6 -0.000001322 -0.000001868 -0.000000973 23 6 -0.000002557 -0.000003934 -0.000001756 24 6 -0.000003457 -0.000004088 -0.000001941 25 6 -0.000002676 -0.000002355 -0.000001227 26 6 0.000000246 0.000000807 0.000000286 27 6 -0.000001163 -0.000000794 -0.000000376 28 6 -0.000001231 -0.000000609 -0.000000517 29 6 0.000000041 0.000001073 0.000000425 30 6 0.000001328 0.000002687 0.000001276 31 6 0.000001430 0.000002527 0.000001003 32 1 0.000006296 -0.000006378 -0.000001558 33 1 0.000006589 0.000000915 0.000001230 34 1 -0.000001286 -0.000001078 -0.000000711 35 1 -0.000000076 0.000004551 0.000001731 36 1 0.000000101 0.000004553 0.000001763 37 1 0.000000095 0.000001450 0.000000559 38 1 -0.000000832 -0.000001726 -0.000000779 39 1 -0.000004288 -0.000005650 -0.000002705 40 1 -0.000003393 -0.000002464 -0.000001377 41 1 -0.000002157 -0.000002072 -0.000001042 42 1 -0.000000071 0.000001113 0.000000412 43 1 0.000002363 0.000004065 0.000001854 44 1 0.000003919 0.000002254 0.000001408 45 1 0.000003034 -0.000000023 0.000000373 46 1 -0.000004793 0.000001715 0.000000011 47 1 -0.000004734 0.000004859 0.000001210 48 1 -0.000003978 0.000003358 0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007252 RMS 0.000002683 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 0.000000053 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 50 DE= 7.59D-11 DEPred=-4.00D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00233 0.00281 0.00357 0.00681 Eigenvalues --- 0.00847 0.01136 0.01339 0.01686 0.01781 Eigenvalues --- 0.01830 0.01888 0.01945 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02250 0.02257 0.02272 0.02274 0.02282 Eigenvalues --- 0.02298 0.02312 0.02316 0.02325 0.02563 Eigenvalues --- 0.02577 0.02672 0.03462 0.03826 0.04716 Eigenvalues --- 0.04837 0.04970 0.05379 0.05446 0.05606 Eigenvalues --- 0.05697 0.05912 0.05995 0.06539 0.06896 Eigenvalues --- 0.07514 0.08231 0.08468 0.09624 0.12744 Eigenvalues --- 0.15280 0.15489 0.15753 0.15899 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16038 0.16079 0.16146 0.16516 0.17099 Eigenvalues --- 0.19150 0.19446 0.20705 0.22058 0.22259 Eigenvalues --- 0.22796 0.22926 0.23096 0.23617 0.24024 Eigenvalues --- 0.24272 0.24606 0.24878 0.24989 0.25033 Eigenvalues --- 0.25191 0.25691 0.25797 0.26298 0.26492 Eigenvalues --- 0.29470 0.30002 0.30489 0.31355 0.32711 Eigenvalues --- 0.33714 0.34241 0.34818 0.34958 0.35009 Eigenvalues --- 0.35085 0.35172 0.35377 0.35843 0.35949 Eigenvalues --- 0.35983 0.35996 0.36033 0.36087 0.36178 Eigenvalues --- 0.36394 0.36488 0.36588 0.37040 0.38491 Eigenvalues --- 0.39207 0.40219 0.41521 0.42339 0.42918 Eigenvalues --- 0.43247 0.43931 0.46106 0.46390 0.46817 Eigenvalues --- 0.47200 0.47482 0.47617 0.48022 0.48342 Eigenvalues --- 0.48841 0.49365 0.50373 0.52285 0.52797 Eigenvalues --- 0.53442 0.53877 0.54551 0.55835 0.60170 Eigenvalues --- 0.63598 0.67442 1.29034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.88142660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44240 0.55760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 0.00000 -0.00000 0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 R33 2.64347 0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R37 2.64317 -0.00000 -0.00000 0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 -0.00000 0.00000 1.78470 A7 1.78528 0.00000 -0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 -0.00000 0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 -0.00000 0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88542 -0.00000 -0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 -0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 -0.00000 -0.00000 -0.00000 1.91379 A22 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 -0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 -0.00000 0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 -0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 -0.00000 0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 -0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 -0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 -0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 -0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 -0.00000 -0.00000 -0.00000 2.14660 A42 1.92941 -0.00000 -0.00000 0.00000 -0.00000 1.92941 A43 2.10536 0.00000 0.00000 -0.00000 0.00000 2.10537 A44 2.24829 -0.00000 -0.00000 0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 0.00000 1.98931 A46 2.08560 -0.00000 -0.00000 0.00000 -0.00000 2.08560 A47 2.20824 -0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 0.00000 2.07557 A51 2.10835 -0.00000 -0.00000 0.00000 -0.00000 2.10835 A52 2.09863 0.00000 -0.00000 0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 0.00000 2.07612 A54 2.08999 0.00000 -0.00000 0.00000 -0.00000 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-0.00113 D115 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 -0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 -0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.953039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902447 8.102862 6.706419 2 9 0 -1.699272 11.030200 3.033323 3 9 0 2.320428 9.171555 -0.074991 4 8 0 1.177584 8.315598 4.491141 5 7 0 1.079842 11.286283 4.981158 6 7 0 2.365010 11.070273 5.328364 7 7 0 2.159992 13.023984 4.212442 8 7 0 -0.480229 7.326222 6.511742 9 7 0 3.576368 4.014613 12.029191 10 6 0 2.968605 12.139592 4.846952 11 6 0 0.978616 12.447409 4.314609 12 6 0 0.046892 10.313641 5.240530 13 6 0 0.063548 9.133603 4.239015 14 6 0 -1.257827 8.318819 4.395547 15 6 0 -1.261726 7.089071 3.486858 16 6 0 -1.427505 7.895020 5.824002 17 6 0 -2.170449 7.374831 8.072029 18 6 0 -0.877061 7.027925 7.795430 19 6 0 2.820371 4.524962 11.313526 20 6 0 0.069203 6.385526 8.712605 21 6 0 -0.208796 6.272118 10.078868 22 6 0 0.686807 5.661117 10.934426 23 6 0 1.889666 5.153237 10.432871 24 6 0 2.180767 5.263853 9.070547 25 6 0 1.275263 5.874591 8.223257 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221017 9.172600 1.994429 28 6 0 1.316971 9.629083 0.693061 29 6 0 0.422666 10.534039 0.153056 30 6 0 -0.605852 11.000356 0.960018 31 6 0 -0.699048 10.542224 2.258828 32 1 0 4.029079 12.289087 4.964784 33 1 0 0.039482 12.822861 3.943766 34 1 0 0.993769 7.855465 5.327937 35 1 0 -2.085064 8.974377 4.124951 36 1 0 -2.727328 7.232069 8.981702 37 1 0 -1.126516 6.675009 10.482831 38 1 0 0.465372 5.580079 11.988528 39 1 0 3.109694 4.870423 8.684146 40 1 0 1.494099 5.955036 7.169078 41 1 0 1.937960 8.466333 2.381123 42 1 0 0.532952 10.865641 -0.868446 43 1 0 -1.330827 11.713261 0.596405 44 1 0 -0.907587 10.831382 5.208793 45 1 0 0.198779 9.920680 6.242960 46 1 0 -0.410927 6.452189 3.721429 47 1 0 -2.176950 6.517097 3.627398 48 1 0 -1.196987 7.386889 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848564 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382315 3.403397 5.619232 3.012414 0.000000 6 N 6.200860 4.667677 5.727422 3.114348 1.348655 7 N 7.487700 4.501046 5.766197 4.817853 2.185693 8 N 2.551119 5.225411 7.391481 2.794644 4.523117 9 N 9.328490 12.568870 13.216757 9.004157 10.429986 10 C 7.363563 5.129238 5.784021 4.237605 2.076915 11 C 6.297499 3.289568 5.639172 4.140364 1.342665 12 C 3.966733 2.904188 5.893054 2.414999 1.442322 13 C 3.993449 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753040 3.991195 5.464004 2.909155 5.033136 16 C 1.731274 4.206079 7.104552 2.956331 4.300911 17 C 1.711941 6.242779 9.474710 4.991706 5.951247 18 C 2.538429 6.274703 8.761428 4.098535 5.466554 19 C 8.171747 11.458929 12.310122 7.975752 9.425698 20 C 3.975516 7.546836 9.489563 4.772257 6.241995 21 C 4.688368 8.631371 10.858386 6.109055 7.265610 22 C 6.059777 9.846210 11.670439 6.985918 8.199901 23 C 6.749154 10.108040 11.258224 6.768437 8.245680 24 C 6.283959 9.206168 9.946382 5.593790 7.362391 25 C 4.971845 7.897061 8.990176 4.460577 6.311561 26 C 5.203826 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603294 29 C 7.740385 3.611749 2.347312 4.930554 4.930347 30 C 6.833077 2.344152 3.602621 4.780941 4.369540 31 C 5.530508 1.355880 4.054957 3.669173 3.336038 32 H 8.282742 6.174896 6.167481 4.913653 3.115106 33 H 6.210120 2.658158 5.889411 4.680846 2.125935 34 H 4.140280 4.753595 5.716970 0.972490 3.449373 35 H 2.844579 2.359427 6.089889 3.348575 4.011811 36 H 2.442511 7.132034 10.548229 6.048761 6.850952 37 H 4.410667 8.648174 11.383399 6.625765 7.510011 38 H 6.753319 10.704448 12.722752 8.012561 9.057681 39 H 7.106751 9.643693 9.790054 5.760519 7.680865 40 H 4.914959 7.284187 7.969025 3.583822 5.777612 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890152 43 H 7.268922 2.557516 4.499190 5.745015 5.021921 44 H 3.696913 2.323567 6.410420 3.345464 2.051494 45 H 3.624480 3.890424 6.706645 2.569672 2.057496 46 H 4.224045 4.805363 5.409996 2.566732 5.213231 47 H 3.538554 4.577029 6.401581 3.903018 5.931652 48 H 4.648390 3.725026 4.678875 3.271172 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687454 0.000000 9 N 9.805652 12.011514 7.606904 0.000000 10 C 1.318912 1.355953 6.150977 10.861364 0.000000 11 C 2.201430 1.318532 5.760398 11.720715 2.082834 12 C 2.440057 3.587216 3.289150 9.910645 3.467768 13 C 3.199078 4.419372 2.954252 9.961466 4.224324 14 C 4.643878 5.818384 2.463370 10.008405 5.715313 15 C 5.691602 6.888964 3.133194 10.287415 6.727059 16 C 4.971022 6.463245 1.301480 8.865702 6.188441 17 C 6.461763 8.097041 2.300805 7.744424 7.714529 18 C 5.739165 7.616707 1.376340 6.843816 7.043566 19 C 8.880913 11.094813 6.465149 1.159381 9.991053 20 C 6.218574 8.288063 2.455724 5.377842 7.513926 21 C 7.225929 9.252773 3.729504 4.819497 8.479155 22 C 7.968894 10.078053 4.867718 3.501293 9.177940 23 C 7.829001 10.035711 5.070850 2.586439 9.009759 24 C 6.910311 9.155395 4.228682 3.501697 8.107727 25 C 6.046740 8.245193 2.849257 4.820761 7.315537 26 C 3.623592 4.165871 4.410380 11.311540 4.260274 27 C 4.003125 4.542512 5.168120 11.526013 4.471465 28 C 4.966030 4.962064 6.510771 12.850486 5.126925 29 C 5.553743 5.069195 7.179011 13.910117 5.576044 30 C 5.283310 4.724746 6.658580 13.741113 5.402116 31 C 4.369135 4.260264 5.336462 12.503955 4.764625 32 H 2.094474 2.144663 6.881640 10.889340 1.077422 33 H 3.224400 2.146904 6.089141 12.468717 3.140440 34 H 3.495038 5.414609 1.963203 8.144248 4.741842 35 H 5.064005 5.867493 3.314918 10.914582 6.006617 36 H 7.349190 8.954218 3.340512 7.705569 8.580420 37 H 7.620868 9.509385 4.075698 5.620147 8.854085 38 H 8.837909 10.897292 5.825664 3.482906 10.014764 39 H 7.089004 9.347655 4.861876 3.484182 8.220997 40 H 5.505667 7.691238 2.492030 5.632210 6.768691 41 H 3.955895 4.916829 4.920315 10.751159 4.542617 42 H 6.465196 5.755095 8.247496 14.918043 6.342013 43 H 6.038550 5.194183 7.413557 14.630733 6.060860 44 H 3.283483 3.900034 3.763835 10.634473 4.106971 45 H 2.617367 4.195219 2.695275 8.931417 3.813705 46 H 5.622701 7.073840 2.924822 9.532010 6.710782 47 H 6.652375 7.841615 3.442816 10.485858 7.718582 48 H 5.881067 6.795664 4.132943 11.228257 6.762007 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365812 2.892060 2.503899 1.499627 2.477757 17 C 7.054493 4.644415 4.772423 3.903910 4.683080 18 C 6.703019 4.263465 4.238716 3.656583 4.326142 19 C 10.730427 8.836417 8.881911 8.881638 9.192112 20 C 7.544258 5.242698 5.250234 4.912802 5.438270 21 C 8.530583 6.309421 6.508928 6.131035 6.725375 22 C 9.484772 7.380780 7.568033 7.321333 7.829566 23 C 9.563895 7.548906 7.585635 7.508456 7.869296 24 C 8.698712 6.687512 6.542269 6.558382 6.808801 25 C 7.652938 5.487323 5.288061 5.200208 5.508607 26 C 3.288784 2.527655 1.516856 2.516160 3.004353 27 C 4.020742 3.635618 2.525752 3.555134 3.568256 28 C 4.601419 4.770869 3.793463 4.696252 4.572378 29 C 4.613955 5.106092 4.334196 5.072473 5.081261 30 C 3.982183 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701132 4.708876 5.897309 34 H 4.702447 2.635686 1.919557 2.480673 3.010680 35 H 4.635089 2.753793 2.157521 1.089632 2.153933 36 H 7.919315 5.584689 5.822190 4.936930 5.688739 37 H 8.706271 6.488316 6.815143 6.306694 7.009520 38 H 10.310804 8.253315 8.534866 8.253695 8.805585 39 H 9.002504 7.132172 6.871164 7.025580 7.144475 40 H 7.110881 4.981079 4.553573 4.566513 4.737019 41 H 4.528540 3.894212 2.722211 3.780572 3.654790 42 H 5.437339 6.153092 5.413544 6.115784 6.037551 43 H 4.438191 5.042315 4.676273 5.095197 5.453679 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182666 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723103 10.259295 6.735350 27 C 4.828303 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467168 7.875497 11.878827 8.740175 29 C 6.522820 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134685 7.910539 12.683252 9.047373 31 C 4.499867 6.781645 6.560179 11.427218 7.714893 32 H 7.058356 8.499355 7.730627 10.101937 8.036094 33 H 5.474574 7.183828 7.018308 11.441234 8.011366 34 H 2.471885 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756133 4.032375 2.676903 4.580454 2.144324 41 H 4.848316 7.103296 6.269616 9.803105 6.921681 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474263 8.684002 8.601408 13.555839 9.809054 44 H 3.044834 4.662690 4.599772 9.536056 5.744253 45 H 2.631278 3.929387 3.454797 7.854754 4.314307 46 H 2.745179 4.782772 4.140801 8.473218 5.014659 47 H 2.699150 4.526643 4.395810 9.381812 5.560741 48 H 3.427842 5.713701 5.375103 10.150662 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015680 9.054217 9.000452 7.886267 6.675567 27 C 8.707199 9.619742 9.370682 8.140692 7.048270 28 C 10.084173 11.001246 10.734294 9.485971 8.414381 29 C 10.820557 11.834402 11.695286 10.506542 9.357645 30 C 10.279461 11.387153 11.408390 10.317626 9.086622 31 C 8.923406 10.050462 10.127073 9.085926 7.826820 32 H 8.961995 9.525618 9.241073 8.344307 7.703694 33 H 8.978494 10.028905 10.215419 9.381236 8.253463 34 H 5.150194 6.028442 5.845085 4.704524 3.519372 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910031 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287244 9.088102 8.706870 7.420460 6.425482 42 H 11.895138 12.900330 12.735462 11.527311 10.398109 43 H 10.990090 12.148002 12.254042 11.213261 9.952419 44 H 6.707669 7.877601 8.207127 7.446371 6.198516 45 H 5.309643 6.355462 6.568330 5.797375 4.631547 46 H 6.363199 7.338810 7.212728 6.061524 4.841829 47 H 6.749452 7.894711 8.044373 7.084362 5.783814 48 H 7.780929 8.868503 8.852830 7.736651 6.467102 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140949 5.140108 5.716534 6.264115 6.259518 33 H 3.391211 4.303527 4.732788 4.444662 3.555381 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235029 8.256941 9.529093 9.938333 9.113071 37 H 8.325911 9.154335 10.513647 11.135364 10.472043 38 H 10.034675 10.647029 12.029432 12.830509 12.335111 39 H 8.102657 8.174849 9.471861 10.586604 10.537719 40 H 5.847104 6.099532 7.447737 8.446290 8.271486 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360044 3.611981 4.716917 5.485405 5.324398 47 H 3.996064 4.611341 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795495 4.215037 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720919 0.000000 33 H 2.930145 4.152623 0.000000 34 H 4.416303 5.385349 5.244198 0.000000 35 H 2.803854 7.005381 4.399699 3.489750 0.000000 36 H 7.763252 9.346556 8.018291 5.252161 5.199632 37 H 9.097929 9.409935 9.050691 5.697545 6.828510 38 H 10.983889 10.346196 10.833165 7.058333 8.936545 39 H 9.378729 8.349581 9.753906 4.965054 8.038297 40 H 7.068433 7.169745 7.725644 2.692910 5.585118 41 H 3.358287 5.065721 5.002540 3.154103 4.414042 42 H 3.376724 6.948070 5.218391 6.904250 5.946839 43 H 2.129348 6.938509 3.783356 6.532513 4.530010 44 H 2.971430 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705985 2.394658 3.255363 46 H 4.353229 7.438344 6.390444 2.554060 3.054014 47 H 4.500980 8.580167 6.691436 3.838818 2.508830 48 H 3.199623 7.596603 5.773588 3.653535 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264134 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303709 4.943407 4.291270 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845198 10.139093 7.350621 5.424771 42 H 10.993529 12.213383 13.901206 11.568676 9.467821 43 H 9.609604 11.098069 13.062263 11.487133 9.183539 44 H 5.522803 6.718544 8.684814 7.984338 5.778370 45 H 4.826121 5.501572 7.205792 6.319645 4.273392 46 H 5.800379 6.802814 8.359031 6.286916 3.970210 47 H 5.429795 6.937241 8.818638 7.498723 5.131862 48 H 6.718275 8.072712 9.857309 7.990371 5.624817 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245732 4.714973 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372013 6.437113 6.187962 4.651479 4.331315 47 H 4.720721 6.816598 6.074780 4.767090 4.906080 48 H 3.316140 5.104180 4.705441 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971934773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573428653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3135 1776. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000136 0.000005397 0.000002050 2 9 0.000002804 0.000004138 0.000001927 3 9 -0.000002531 -0.000002214 -0.000001189 4 8 -0.000001043 -0.000001249 -0.000000586 5 7 0.000004527 -0.000001171 0.000000136 6 7 0.000004344 -0.000003552 -0.000000787 7 7 0.000007036 -0.000002907 -0.000000164 8 7 -0.000001384 0.000001200 0.000000235 9 7 -0.000003536 -0.000007241 -0.000003174 10 6 0.000006005 -0.000004510 -0.000000911 11 6 0.000006179 -0.000000888 0.000000515 12 6 0.000003052 0.000000569 0.000000604 13 6 0.000000274 0.000000752 0.000000261 14 6 -0.000001080 0.000003060 0.000001030 15 6 -0.000003851 0.000003281 0.000000735 16 6 -0.000000920 0.000003035 0.000000972 17 6 -0.000000318 0.000003812 0.000001398 18 6 -0.000001085 0.000001577 0.000000508 19 6 -0.000003257 -0.000005664 -0.000002694 20 6 -0.000001601 -0.000000287 -0.000000305 21 6 -0.000000885 -0.000000129 -0.000000141 22 6 -0.000001325 -0.000001921 -0.000000925 23 6 -0.000002591 -0.000003914 -0.000001781 24 6 -0.000003336 -0.000004101 -0.000001901 25 6 -0.000002801 -0.000002301 -0.000001241 26 6 0.000000165 0.000000885 0.000000316 27 6 -0.000001219 -0.000000740 -0.000000384 28 6 -0.000001196 -0.000000651 -0.000000380 29 6 -0.000000020 0.000001106 0.000000390 30 6 0.000001336 0.000002702 0.000001247 31 6 0.000001479 0.000002513 0.000001169 32 1 0.000006307 -0.000006382 -0.000001586 33 1 0.000006566 0.000000865 0.000001204 34 1 -0.000001249 -0.000001128 -0.000000605 35 1 -0.000000081 0.000004554 0.000001723 36 1 0.000000078 0.000004563 0.000001739 37 1 0.000000086 0.000001415 0.000000541 38 1 -0.000000838 -0.000001741 -0.000000785 39 1 -0.000004296 -0.000005624 -0.000002697 40 1 -0.000003387 -0.000002433 -0.000001383 41 1 -0.000002147 -0.000002107 -0.000001084 42 1 -0.000000083 0.000001122 0.000000398 43 1 0.000002380 0.000004062 0.000001844 44 1 0.000003882 0.000002252 0.000001364 45 1 0.000002978 0.000000056 0.000000415 46 1 -0.000004797 0.000001706 0.000000014 47 1 -0.000004748 0.000004844 0.000001203 48 1 -0.000004007 0.000003391 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007241 RMS 0.000002681 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 0.000000018 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 51 DE= -9.09D-11 DEPred=-3.95D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00168 0.00236 0.00303 0.00356 0.00682 Eigenvalues --- 0.00848 0.01137 0.01341 0.01687 0.01784 Eigenvalues --- 0.01833 0.01892 0.01946 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02250 0.02257 0.02273 0.02274 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02577 Eigenvalues --- 0.02580 0.02674 0.03464 0.03844 0.04721 Eigenvalues --- 0.04835 0.04973 0.05380 0.05449 0.05607 Eigenvalues --- 0.05698 0.05926 0.06006 0.06545 0.06941 Eigenvalues --- 0.07527 0.08286 0.08500 0.09625 0.12760 Eigenvalues --- 0.15302 0.15559 0.15765 0.15898 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16016 Eigenvalues --- 0.16045 0.16079 0.16146 0.16538 0.17105 Eigenvalues --- 0.19173 0.19438 0.20725 0.22058 0.22258 Eigenvalues --- 0.22839 0.22925 0.23108 0.23622 0.24018 Eigenvalues --- 0.24266 0.24608 0.24882 0.24990 0.25034 Eigenvalues --- 0.25192 0.25684 0.25817 0.26355 0.26505 Eigenvalues --- 0.29530 0.30009 0.30493 0.31369 0.32713 Eigenvalues --- 0.33719 0.34195 0.34828 0.34961 0.35010 Eigenvalues --- 0.35089 0.35188 0.35381 0.35845 0.35949 Eigenvalues --- 0.35981 0.35996 0.36032 0.36091 0.36184 Eigenvalues --- 0.36394 0.36488 0.36593 0.37042 0.38483 Eigenvalues --- 0.39211 0.40229 0.41574 0.42332 0.42921 Eigenvalues --- 0.43257 0.43938 0.46108 0.46382 0.46819 Eigenvalues --- 0.47219 0.47489 0.47620 0.48021 0.48374 Eigenvalues --- 0.48841 0.49374 0.50385 0.52279 0.52785 Eigenvalues --- 0.53476 0.53873 0.54563 0.55832 0.60173 Eigenvalues --- 0.63603 0.67360 1.29076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.36370212D-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= 1.68362697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 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0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 0.00000 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3.13700 D85 0.00448 0.00000 0.00000 -0.00000 -0.00000 0.00448 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12347 0.00000 0.00000 0.00000 0.00000 -3.12347 D88 0.01085 0.00000 0.00000 0.00000 0.00000 0.01085 D89 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D90 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D91 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D92 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D93 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D94 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D95 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D96 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D97 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D98 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.203802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902451 8.102852 6.706414 2 9 0 -1.699266 11.030204 3.033330 3 9 0 2.320424 9.171557 -0.074996 4 8 0 1.177583 8.315589 4.491136 5 7 0 1.079847 11.286277 4.981156 6 7 0 2.365019 11.070262 5.328346 7 7 0 2.159991 13.023984 4.212445 8 7 0 -0.480230 7.326221 6.511741 9 7 0 3.576369 4.014629 12.029200 10 6 0 2.968611 12.139585 4.846937 11 6 0 0.978616 12.447409 4.314620 12 6 0 0.046899 10.313634 5.240531 13 6 0 0.063550 9.133599 4.239014 14 6 0 -1.257828 8.318818 4.395545 15 6 0 -1.261731 7.089072 3.486854 16 6 0 -1.427506 7.895017 5.824000 17 6 0 -2.170454 7.374822 8.072025 18 6 0 -0.877064 7.027921 7.795428 19 6 0 2.820372 4.524975 11.313533 20 6 0 0.069201 6.385526 8.712605 21 6 0 -0.208802 6.272113 10.078866 22 6 0 0.686802 5.661116 10.934427 23 6 0 1.889666 5.153245 10.432875 24 6 0 2.180771 5.263865 9.070553 25 6 0 1.275266 5.874600 8.223261 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221015 9.172599 1.994426 28 6 0 1.316969 9.629085 0.693059 29 6 0 0.422665 10.534047 0.153059 30 6 0 -0.605850 11.000364 0.960024 31 6 0 -0.699045 10.542227 2.258832 32 1 0 4.029086 12.289077 4.964759 33 1 0 0.039478 12.822866 3.943791 34 1 0 0.993770 7.855458 5.327932 35 1 0 -2.085063 8.974379 4.124951 36 1 0 -2.727334 7.232057 8.981697 37 1 0 -1.126526 6.674998 10.482827 38 1 0 0.465364 5.580075 11.988528 39 1 0 3.109702 4.870442 8.684154 40 1 0 1.494106 5.955047 7.169082 41 1 0 1.937957 8.466328 2.381117 42 1 0 0.532951 10.865652 -0.868442 43 1 0 -1.330823 11.713272 0.596414 44 1 0 -0.907580 10.831375 5.208801 45 1 0 0.198790 9.920670 6.242960 46 1 0 -0.410934 6.452186 3.721424 47 1 0 -2.176957 6.517100 3.627394 48 1 0 -1.196991 7.386891 2.441874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848565 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647514 4.215518 4.784174 0.000000 5 N 5.382323 3.403391 5.619230 3.012417 0.000000 6 N 6.200873 4.667668 5.727405 3.114346 1.348655 7 N 7.487705 4.501037 5.766201 4.817861 2.185693 8 N 2.551119 5.225407 7.391483 2.794644 4.523115 9 N 9.328490 12.568862 13.216764 9.004157 10.429976 10 C 7.363574 5.129227 5.784009 4.237608 2.076915 11 C 6.297502 3.289563 5.639182 4.140373 1.342665 12 C 3.966740 2.904187 5.893054 2.415000 1.442322 13 C 3.993452 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753036 3.991196 5.464005 2.909154 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300913 17 C 1.711941 6.242778 9.474712 4.991709 5.951252 18 C 2.538429 6.274700 8.761431 4.098537 5.466554 19 C 8.171747 11.458922 12.310128 7.975752 9.425689 20 C 3.975516 7.546832 9.489567 4.772259 6.241992 21 C 4.688367 8.631367 10.858392 6.109058 7.265611 22 C 6.059777 9.846205 11.670445 6.985921 8.199899 23 C 6.749154 10.108034 11.258230 6.768438 8.245673 24 C 6.283959 9.206161 9.946387 5.593788 7.362380 25 C 4.971846 7.897055 8.990180 4.460575 6.311551 26 C 5.203828 2.363852 3.615359 2.349414 2.870365 27 C 6.352178 3.613594 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603291 29 C 7.740386 3.611749 2.347312 4.930554 4.930341 30 C 6.833078 2.344152 3.602621 4.780941 4.369534 31 C 5.530509 1.355880 4.054957 3.669173 3.336033 32 H 8.282755 6.174884 6.167461 4.913654 3.115106 33 H 6.210118 2.658159 5.889433 4.680856 2.125936 34 H 4.140284 4.753594 5.716971 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348574 4.011810 36 H 2.442511 7.132034 10.548231 6.048764 6.850959 37 H 4.410666 8.648171 11.383404 6.625770 7.510017 38 H 6.753318 10.704443 12.722759 8.012564 9.057681 39 H 7.106752 9.643685 9.790059 5.760515 7.680849 40 H 4.914960 7.284180 7.969028 3.583817 5.777598 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498189 2.587387 5.970213 5.890147 43 H 7.268923 2.557516 4.499190 5.745015 5.021914 44 H 3.696916 2.323569 6.410422 3.345464 2.051493 45 H 3.624492 3.890425 6.706643 2.569671 2.057496 46 H 4.224041 4.805364 5.410000 2.566731 5.213232 47 H 3.538547 4.577030 6.401582 3.903017 5.931651 48 H 4.648386 3.725028 4.678876 3.271170 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687453 0.000000 9 N 9.805649 12.011505 7.606904 0.000000 10 C 1.318912 1.355953 6.150978 10.861361 0.000000 11 C 2.201429 1.318532 5.760394 11.720702 2.082834 12 C 2.440057 3.587216 3.289144 9.910633 3.467768 13 C 3.199073 4.419374 2.954251 9.961463 4.224322 14 C 4.643876 5.818384 2.463370 10.008406 5.715312 15 C 5.691598 6.888966 3.133197 10.287424 6.727057 16 C 4.971026 6.463246 1.301480 8.865703 6.188445 17 C 6.461777 8.097045 2.300805 7.744424 7.714540 18 C 5.739173 7.616708 1.376340 6.843816 7.043572 19 C 8.880911 11.094805 6.465149 1.159381 9.991051 20 C 6.218580 8.288061 2.455724 5.377842 7.513930 21 C 7.225941 9.252775 3.729504 4.819497 8.479166 22 C 7.968902 10.078053 4.867719 3.501292 9.177948 23 C 7.829002 10.035705 5.070850 2.586439 9.009759 24 C 6.910304 9.155386 4.228682 3.501697 8.107720 25 C 6.046734 8.245185 2.849258 4.820761 7.315532 26 C 3.623581 4.165872 4.410380 11.311538 4.260266 27 C 4.003111 4.542516 5.168122 11.526015 4.471456 28 C 4.966013 4.962066 6.510773 12.850490 5.126912 29 C 5.553726 5.069192 7.179011 13.910118 5.576028 30 C 5.283294 4.724739 6.658579 13.741110 5.402101 31 C 4.369122 4.260259 5.336460 12.503951 4.764613 32 H 2.094474 2.144663 6.881643 10.889342 1.077422 33 H 3.224400 2.146904 6.089135 12.468700 3.140440 34 H 3.495038 5.414615 1.963204 8.144248 4.741845 35 H 5.064002 5.867490 3.314918 10.914581 6.006614 36 H 7.349207 8.954224 3.340512 7.705569 8.580433 37 H 7.620886 9.509391 4.075698 5.620147 8.854101 38 H 8.837922 10.897294 5.825665 3.482905 10.014775 39 H 7.088989 9.347641 4.861877 3.484182 8.220984 40 H 5.505653 7.691227 2.492030 5.632210 6.768680 41 H 3.955883 4.916837 4.920318 10.751164 4.542613 42 H 6.465178 5.755091 8.247497 14.918045 6.341996 43 H 6.038534 5.194173 7.413556 14.630729 6.060843 44 H 3.283484 3.900032 3.763826 10.634457 4.106971 45 H 2.617370 4.195218 2.695269 8.931402 3.813707 46 H 5.622699 7.073845 2.924826 9.532020 6.710783 47 H 6.652373 7.841616 3.442821 10.485870 7.718580 48 H 5.881060 6.795666 4.132946 11.228265 6.762002 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438663 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866527 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503900 1.499627 2.477757 17 C 7.054493 4.644418 4.772425 3.903910 4.683078 18 C 6.703016 4.263462 4.238716 3.656583 4.326144 19 C 10.730416 8.836406 8.881908 8.881639 9.192119 20 C 7.544252 5.242692 5.250233 4.912802 5.438274 21 C 8.530579 6.309418 6.508928 6.131035 6.725378 22 C 9.484765 7.380775 7.568033 7.321334 7.829570 23 C 9.563885 7.548896 7.585633 7.508457 7.869303 24 C 8.698700 6.687498 6.542265 6.558383 6.808810 25 C 7.652928 5.487311 5.288057 5.200209 5.508615 26 C 3.288790 2.527654 1.516856 2.516161 3.004353 27 C 4.020751 3.635617 2.525752 3.555134 3.568257 28 C 4.601427 4.770869 3.793463 4.696252 4.572380 29 C 4.613960 5.106091 4.334196 5.072474 5.081263 30 C 3.982184 4.384111 3.832060 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119494 6.636145 7.564192 33 H 1.077247 2.824507 3.701139 4.708878 5.897316 34 H 4.702452 2.635685 1.919556 2.480673 3.010681 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919316 5.584693 5.822193 4.936930 5.688737 37 H 8.706270 6.488318 6.815145 6.306694 7.009521 38 H 10.310799 8.253311 8.534867 8.253696 8.805589 39 H 9.002489 7.132156 6.871159 7.025581 7.144486 40 H 7.110869 4.981063 4.553568 4.566515 4.737030 41 H 4.528551 3.894212 2.722211 3.780572 3.654790 42 H 5.437344 6.153091 5.413544 6.115784 6.037553 43 H 4.438188 5.042314 4.676272 5.095198 5.453682 44 H 2.639860 1.086321 2.183123 2.664019 4.134653 45 H 3.272772 1.087361 2.157213 2.846156 4.212741 46 H 6.182672 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818014 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192051 5.723103 10.259293 6.735350 27 C 4.828304 7.188273 6.530942 10.535848 7.363992 28 C 6.071712 8.467169 7.875498 11.878831 8.740178 29 C 6.522821 8.911509 8.508115 12.900160 9.518455 30 C 5.828942 8.134685 7.910538 12.683249 9.047372 31 C 4.499867 6.781645 6.560178 11.427214 7.714891 32 H 7.058361 8.499370 7.730637 10.101940 8.036103 33 H 5.474571 7.183822 7.018300 11.441218 8.011355 34 H 2.471887 4.215846 3.205210 7.089147 3.804147 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718733 2.721930 4.570631 2.155747 38 H 6.851520 5.050510 4.634702 2.667381 3.396670 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032376 2.676903 4.580454 2.144324 41 H 4.848317 7.103299 6.269619 9.803110 6.921685 42 H 7.580029 9.971271 9.580134 13.922535 10.586928 43 H 6.474262 8.684001 8.601407 13.555835 9.809051 44 H 3.044831 4.662688 4.599764 9.536040 5.744242 45 H 2.631281 3.929394 3.454796 7.854739 4.314300 46 H 2.745179 4.782770 4.140804 8.473228 5.014664 47 H 2.699150 4.526640 4.395813 9.381823 5.560747 48 H 3.427842 5.713700 5.375105 10.150670 6.475186 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015681 9.054218 9.000451 7.886265 6.675565 27 C 8.707202 9.619746 9.370684 8.140694 7.048271 28 C 10.084176 11.001250 10.734297 9.485974 8.414382 29 C 10.820559 11.834404 11.695287 10.506543 9.357646 30 C 10.279460 11.387152 11.408388 10.317623 9.086620 31 C 8.923405 10.050461 10.127070 9.085922 7.826817 32 H 8.962011 9.525632 9.241078 8.344304 7.703692 33 H 8.978483 10.028892 10.215405 9.381221 8.253450 34 H 5.150197 6.028444 5.845086 4.704522 3.519370 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910031 4.235248 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287249 9.088108 8.706875 7.420463 6.425485 42 H 11.895140 12.900332 12.735464 11.527313 10.398110 43 H 10.990088 12.148000 12.254039 11.213258 9.952416 44 H 6.707660 7.877590 8.207113 7.446355 6.198501 45 H 5.309640 6.355456 6.568318 5.797358 4.631531 46 H 6.363203 7.338816 7.212737 6.061536 4.841839 47 H 6.749456 7.894717 8.044383 7.084375 5.783826 48 H 7.780932 8.868507 8.852837 7.736659 6.467110 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140939 5.140095 5.716515 6.264093 6.259498 33 H 3.391226 4.303546 4.732809 4.444680 3.555395 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949464 4.038496 36 H 7.235030 8.256943 9.529094 9.938334 9.113071 37 H 8.325913 9.154339 10.513651 11.135366 10.472043 38 H 10.034676 10.647033 12.029436 12.830510 12.335110 39 H 8.102654 8.174849 9.471863 10.586604 10.537716 40 H 5.847101 6.099531 7.447738 8.446290 8.271484 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668928 6.124806 5.451843 46 H 3.360045 3.611984 4.716920 5.485409 5.324401 47 H 3.996065 4.611341 5.522888 5.913112 5.448201 48 H 2.664159 3.039033 3.795496 4.215039 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720904 0.000000 33 H 2.930157 4.152623 0.000000 34 H 4.416303 5.385352 5.244203 0.000000 35 H 2.803854 7.005377 4.399699 3.489750 0.000000 36 H 7.763252 9.346574 8.018284 5.252164 5.199632 37 H 9.097929 9.409957 9.050682 5.697550 6.828509 38 H 10.983888 10.346214 10.833153 7.058337 8.936544 39 H 9.378725 8.349570 9.753890 4.965049 8.038297 40 H 7.068429 7.169735 7.725631 2.692903 5.585118 41 H 3.358287 5.065711 5.002559 3.154104 4.414041 42 H 3.376724 6.948045 5.218409 6.904251 5.946839 43 H 2.129348 6.938488 3.783366 6.532513 4.530009 44 H 2.971432 5.153166 2.542284 3.533470 2.451455 45 H 4.131067 4.681273 3.705981 2.394655 3.255367 46 H 4.353231 7.438343 6.390453 2.554062 3.054014 47 H 4.500981 8.580164 6.691440 3.838820 2.508829 48 H 3.199626 7.596595 5.773599 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264132 0.000000 38 H 4.686512 2.449511 0.000000 39 H 6.303709 4.943407 4.291269 0.000000 40 H 4.768320 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845204 10.139099 7.350624 5.424772 42 H 10.993530 12.213385 13.901208 11.568677 9.467822 43 H 9.609604 11.098068 13.062260 11.487129 9.183536 44 H 5.522802 6.718539 8.684805 7.984320 5.778354 45 H 4.826129 5.501575 7.205788 6.319624 4.273372 46 H 5.800377 6.802815 8.359036 6.286930 3.970223 47 H 5.429791 6.937241 8.818642 7.498739 5.131877 48 H 6.718273 8.072712 9.857312 7.990381 5.624827 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245733 4.714974 0.000000 45 H 4.478129 7.181691 6.118546 1.767180 0.000000 46 H 3.372014 6.437117 6.187965 4.651478 4.331315 47 H 4.720721 6.816600 6.074782 4.767088 4.906083 48 H 3.316139 5.104182 4.705444 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973409372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574903234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000008 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 386. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000089 0.000005418 0.000002064 2 9 0.000002784 0.000004137 0.000001941 3 9 -0.000002548 -0.000002206 -0.000001163 4 8 -0.000000985 -0.000001274 -0.000000608 5 7 0.000004492 -0.000001230 0.000000148 6 7 0.000004379 -0.000003509 -0.000000707 7 7 0.000007110 -0.000002944 -0.000000225 8 7 -0.000001397 0.000001161 0.000000264 9 7 -0.000003586 -0.000007230 -0.000003232 10 6 0.000005966 -0.000004468 -0.000000887 11 6 0.000006154 -0.000000897 0.000000457 12 6 0.000003023 0.000000582 0.000000620 13 6 0.000000224 0.000000795 0.000000333 14 6 -0.000001056 0.000003049 0.000001004 15 6 -0.000003844 0.000003255 0.000000718 16 6 -0.000000879 0.000003032 0.000001044 17 6 -0.000000255 0.000003830 0.000001406 18 6 -0.000001083 0.000001579 0.000000460 19 6 -0.000003007 -0.000005814 -0.000002447 20 6 -0.000001602 -0.000000280 -0.000000329 21 6 -0.000000894 -0.000000095 -0.000000186 22 6 -0.000001487 -0.000001835 -0.000000863 23 6 -0.000002661 -0.000003871 -0.000001848 24 6 -0.000003334 -0.000004082 -0.000002105 25 6 -0.000002850 -0.000002290 -0.000001250 26 6 0.000000188 0.000000849 0.000000355 27 6 -0.000001170 -0.000000750 -0.000000431 28 6 -0.000001223 -0.000000614 -0.000000426 29 6 0.000000001 0.000001069 0.000000418 30 6 0.000001349 0.000002697 0.000001213 31 6 0.000001445 0.000002559 0.000001139 32 1 0.000006292 -0.000006387 -0.000001572 33 1 0.000006561 0.000000876 0.000001173 34 1 -0.000001271 -0.000001121 -0.000000605 35 1 -0.000000091 0.000004565 0.000001718 36 1 0.000000074 0.000004568 0.000001735 37 1 0.000000105 0.000001413 0.000000545 38 1 -0.000000824 -0.000001742 -0.000000754 39 1 -0.000004273 -0.000005658 -0.000002695 40 1 -0.000003389 -0.000002454 -0.000001357 41 1 -0.000002140 -0.000002106 -0.000001073 42 1 -0.000000088 0.000001115 0.000000413 43 1 0.000002374 0.000004056 0.000001844 44 1 0.000003910 0.000002246 0.000001375 45 1 0.000002977 0.000000050 0.000000398 46 1 -0.000004804 0.000001716 0.000000014 47 1 -0.000004750 0.000004850 0.000001208 48 1 -0.000004006 0.000003391 0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007230 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000036 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 DE= 2.96D-11 DEPred=-1.20D-12 R=-2.46D+01 Trust test=-2.46D+01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00234 0.00284 0.00352 0.00679 Eigenvalues --- 0.00849 0.01135 0.01340 0.01686 0.01781 Eigenvalues --- 0.01828 0.01887 0.01946 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02250 0.02257 0.02273 0.02275 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02563 Eigenvalues --- 0.02577 0.02671 0.03463 0.03825 0.04719 Eigenvalues --- 0.04836 0.04965 0.05380 0.05445 0.05605 Eigenvalues --- 0.05697 0.05910 0.05993 0.06541 0.06890 Eigenvalues --- 0.07521 0.08255 0.08471 0.09621 0.12746 Eigenvalues --- 0.15256 0.15518 0.15747 0.15898 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16039 0.16079 0.16147 0.16522 0.17107 Eigenvalues --- 0.19158 0.19442 0.20733 0.22057 0.22258 Eigenvalues --- 0.22813 0.22918 0.23105 0.23620 0.24021 Eigenvalues --- 0.24268 0.24611 0.24879 0.24988 0.25029 Eigenvalues --- 0.25192 0.25681 0.25809 0.26319 0.26489 Eigenvalues --- 0.29491 0.30007 0.30480 0.31352 0.32693 Eigenvalues --- 0.33713 0.34224 0.34824 0.34960 0.35007 Eigenvalues --- 0.35086 0.35172 0.35380 0.35844 0.35949 Eigenvalues --- 0.35982 0.35996 0.36033 0.36087 0.36178 Eigenvalues --- 0.36393 0.36488 0.36592 0.37054 0.38497 Eigenvalues --- 0.39195 0.40230 0.41569 0.42329 0.42916 Eigenvalues --- 0.43242 0.43912 0.46104 0.46385 0.46808 Eigenvalues --- 0.47194 0.47459 0.47617 0.48019 0.48348 Eigenvalues --- 0.48840 0.49365 0.50391 0.52253 0.52754 Eigenvalues --- 0.53447 0.53870 0.54555 0.55826 0.60174 Eigenvalues --- 0.63580 0.67430 1.29066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.50258083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18614621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 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=-2.276371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102892 6.706429 2 9 0 -1.699288 11.030184 3.033304 3 9 0 2.320449 9.171563 -0.074977 4 8 0 1.177587 8.315619 4.491153 5 7 0 1.079822 11.286297 4.981164 6 7 0 2.364982 11.070302 5.328410 7 7 0 2.159983 13.023991 4.212445 8 7 0 -0.480228 7.326217 6.511739 9 7 0 3.576361 4.014569 12.029168 10 6 0 2.968584 12.139616 4.846995 11 6 0 0.978608 12.447410 4.314590 12 6 0 0.046871 10.313653 5.240525 13 6 0 0.063545 9.133611 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261707 7.089063 3.486863 16 6 0 -1.427502 7.895023 5.824002 17 6 0 -2.170435 7.374861 8.072039 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820367 4.524929 11.313508 20 6 0 0.069208 6.385527 8.712603 21 6 0 -0.208767 6.272159 10.078874 22 6 0 0.686833 5.661147 10.934427 23 6 0 1.889665 5.153215 10.432858 24 6 0 2.180742 5.263792 9.070526 25 6 0 1.275241 5.874542 8.223241 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221026 9.172608 1.994437 28 6 0 1.316983 9.629084 0.693067 29 6 0 0.422670 10.534028 0.153051 30 6 0 -0.605857 11.000339 0.960005 31 6 0 -0.699055 10.542213 2.258817 32 1 0 4.029054 12.289119 4.964854 33 1 0 0.039482 12.822849 3.943715 34 1 0 0.993771 7.855482 5.327946 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727309 7.232109 8.981717 37 1 0 -1.126464 6.675092 10.482846 38 1 0 0.465418 5.580141 11.988536 39 1 0 3.109648 4.870322 8.684114 40 1 0 1.494057 5.954957 7.169055 41 1 0 1.937975 8.466351 2.381139 42 1 0 0.532958 10.865625 -0.868452 43 1 0 -1.330838 11.713233 0.596384 44 1 0 -0.907609 10.831390 5.208775 45 1 0 0.198748 9.920697 6.242959 46 1 0 -0.410904 6.452189 3.721443 47 1 0 -2.176927 6.517083 3.627400 48 1 0 -1.196964 7.386876 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784173 0.000000 5 N 5.382284 3.403411 5.619236 3.012407 0.000000 6 N 6.200817 4.667699 5.727459 3.114351 1.348655 7 N 7.487672 4.501068 5.766189 4.817836 2.185693 8 N 2.551119 5.225417 7.391476 2.794644 4.523124 9 N 9.328490 12.568886 13.216741 9.004156 10.430010 10 C 7.363525 5.129264 5.784049 4.237599 2.076915 11 C 6.297477 3.289582 5.639150 4.140346 1.342665 12 C 3.966704 2.904190 5.893055 2.414998 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822759 15 C 3.753058 3.991193 5.464005 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242774 9.474706 4.991696 5.951220 18 C 2.538429 6.274706 8.761422 4.098529 5.466545 19 C 8.171747 11.458944 12.310106 7.975750 9.425719 20 C 3.975516 7.546843 9.489554 4.772253 6.241996 21 C 4.688369 8.631368 10.858368 6.109037 7.265582 22 C 6.059778 9.846211 11.670420 6.985903 8.199884 23 C 6.749153 10.108053 11.258210 6.768435 8.245696 24 C 6.283957 9.206191 9.946377 5.593802 7.362436 25 C 4.971843 7.897082 8.990174 4.460591 6.311604 26 C 5.203818 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613595 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603300 29 C 7.740382 3.611749 2.347312 4.930554 4.930358 30 C 6.833071 2.344152 3.602620 4.780941 4.369554 31 C 5.530500 1.355880 4.054957 3.669173 3.336051 32 H 8.282699 6.174925 6.167527 4.913651 3.115106 33 H 6.210109 2.658160 5.889362 4.680822 2.125935 34 H 4.140271 4.753597 5.716968 0.972490 3.449370 35 H 2.844579 2.359426 6.089891 3.348575 4.011815 36 H 2.442512 7.132028 10.548225 6.048750 6.850921 37 H 4.410670 8.648158 11.383375 6.625736 7.509955 38 H 6.753321 10.704443 12.722728 8.012539 9.057647 39 H 7.106748 9.643725 9.790056 5.760543 7.680935 40 H 4.914954 7.284217 7.969033 3.583858 5.777685 41 H 6.501522 4.497581 2.583818 2.247903 3.930476 42 H 8.764328 4.498188 2.587387 5.970213 5.890164 43 H 7.268916 2.557516 4.499190 5.745015 5.021937 44 H 3.696891 2.323564 6.410415 3.345464 2.051494 45 H 3.624438 3.890423 6.706648 2.569674 2.057494 46 H 4.224061 4.805362 5.409999 2.566735 5.213230 47 H 3.538583 4.577027 6.401582 3.903020 5.931652 48 H 4.648406 3.725024 4.678875 3.271172 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849088 6.687457 0.000000 9 N 9.805660 12.011535 7.606902 0.000000 10 C 1.318912 1.355953 6.150974 10.861371 0.000000 11 C 2.201429 1.318531 5.760406 11.720744 2.082834 12 C 2.440057 3.587216 3.289162 9.910672 3.467768 13 C 3.199087 4.419367 2.954256 9.961472 4.224328 14 C 4.643882 5.818385 2.463368 10.008401 5.715317 15 C 5.691611 6.888962 3.133182 10.287391 6.727065 16 C 4.971011 6.463240 1.301480 8.865701 6.188432 17 C 6.461718 8.097016 2.300805 7.744424 7.714488 18 C 5.739140 7.616697 1.376340 6.843815 7.043543 19 C 8.880917 11.094830 6.465148 1.159381 9.991057 20 C 6.218557 8.288061 2.455724 5.377841 7.513910 21 C 7.225874 9.252739 3.729501 4.819498 8.479101 22 C 7.968849 10.078029 4.867716 3.501293 9.177896 23 C 7.828999 10.035722 5.070848 2.586439 9.009757 24 C 6.910349 9.155439 4.228681 3.501697 8.107765 25 C 6.046776 8.245233 2.849258 4.820761 7.315572 26 C 3.623619 4.165872 4.410382 11.311542 4.260293 27 C 4.003156 4.542505 5.168118 11.526006 4.471485 28 C 4.966067 4.962062 6.510769 12.850478 5.126956 29 C 5.553783 5.069206 7.179010 13.910114 5.576083 30 C 5.283346 4.724765 6.658581 13.741117 5.402155 31 C 4.369165 4.260279 5.336465 12.503963 4.764655 32 H 2.094474 2.144663 6.881633 10.889337 1.077422 33 H 3.224400 2.146904 6.089154 12.468755 3.140440 34 H 3.495037 5.414598 1.963202 8.144247 4.741835 35 H 5.064011 5.867500 3.314919 10.914582 6.006625 36 H 7.349137 8.954187 3.340512 7.705568 8.580370 37 H 7.620780 9.509321 4.075694 5.620148 8.853997 38 H 8.837844 10.897249 5.825662 3.482906 10.014697 39 H 7.089078 9.347727 4.861877 3.484181 8.221071 40 H 5.505746 7.691310 2.492031 5.632211 6.768767 41 H 3.955919 4.916813 4.920311 10.751146 4.542628 42 H 6.465238 5.755108 8.247495 14.918039 6.342055 43 H 6.038586 5.194209 7.413560 14.630741 6.060901 44 H 3.283481 3.900037 3.763855 10.634510 4.106971 45 H 2.617358 4.195219 2.695288 8.931452 3.813700 46 H 5.622709 7.073834 2.924805 9.531977 6.710785 47 H 6.652382 7.841615 3.442804 10.485829 7.718587 48 H 5.881083 6.795664 4.132932 11.228230 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054478 4.644397 4.772414 3.903911 4.683088 18 C 6.703018 4.263464 4.238713 3.656581 4.326138 19 C 10.730454 8.836443 8.881917 8.881634 9.192089 20 C 7.544265 5.242708 5.250235 4.912800 5.438259 21 C 8.530565 6.309409 6.508916 6.131031 6.725372 22 C 9.484763 7.380777 7.568025 7.321329 7.829557 23 C 9.563916 7.548928 7.585640 7.508452 7.869276 24 C 8.698759 6.687555 6.542285 6.558380 6.808771 25 C 7.652982 5.487366 5.288079 5.200206 5.508579 26 C 3.288773 2.527655 1.516856 2.516161 3.004353 27 C 4.020722 3.635618 2.525752 3.555135 3.568257 28 C 4.601401 4.770870 3.793463 4.696252 4.572379 29 C 4.613947 5.106093 4.334196 5.072473 5.081261 30 C 3.982184 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119505 6.636151 7.564205 33 H 1.077247 2.824506 3.701115 4.708871 5.897296 34 H 4.702438 2.635691 1.919558 2.480671 3.010676 35 H 4.635095 2.753792 2.157522 1.089632 2.153933 36 H 7.919297 5.584667 5.822181 4.936931 5.688750 37 H 8.706226 6.488280 6.815119 6.306688 7.009526 38 H 10.310780 8.253300 8.534852 8.253691 8.805581 39 H 9.002574 7.132234 6.871191 7.025578 7.144437 40 H 7.110950 4.981145 4.553607 4.566512 4.736979 41 H 4.528515 3.894212 2.722211 3.780573 3.654793 42 H 5.437332 6.153093 5.413544 6.115784 6.037550 43 H 4.438199 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272777 1.087361 2.157213 2.846148 4.212736 46 H 6.182657 4.174695 2.771825 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818003 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828302 7.188266 6.530935 10.535839 7.363984 28 C 6.071711 8.467163 7.875492 11.878819 8.740169 29 C 6.522820 8.911504 8.508111 12.900156 9.518451 30 C 5.828942 8.134681 7.910538 12.683256 9.047373 31 C 4.499866 6.781640 6.560178 11.427225 7.714895 32 H 7.058344 8.499306 7.730597 10.101930 8.036069 33 H 5.474577 7.183827 7.018318 11.441269 8.011384 34 H 2.471882 4.215833 3.205201 7.089146 3.804140 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803093 6.921672 42 H 7.580028 9.971267 9.580130 13.922529 10.586923 43 H 6.474262 8.683998 8.601409 13.555846 9.809056 44 H 3.044840 4.662683 4.599783 9.536091 5.744273 45 H 2.631267 3.929357 3.454793 7.854786 4.314318 46 H 2.745178 4.782778 4.140794 8.473187 5.014641 47 H 2.699152 4.526659 4.395808 9.381785 5.560730 48 H 3.427843 5.713709 5.375099 10.150638 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054208 9.000453 7.886278 6.675579 27 C 8.707183 9.619727 9.370675 8.140696 7.048275 28 C 10.084158 11.001230 10.734286 9.485973 8.414384 29 C 10.820545 11.834391 11.695283 10.506548 9.357652 30 C 10.279452 11.387146 11.408393 10.317638 9.086634 31 C 8.923398 10.050457 10.127078 9.085941 7.826835 32 H 8.961927 9.525558 9.241059 8.344341 7.703724 33 H 8.978493 10.028912 10.215450 9.381285 8.253509 34 H 5.150177 6.028428 5.845083 4.704536 3.519386 35 H 6.802331 8.064112 8.377915 7.511608 6.139756 36 H 2.910036 4.235252 5.267262 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088083 8.706858 7.420459 6.425484 42 H 11.895126 12.900318 12.735458 11.527315 10.398114 43 H 10.990084 12.147998 12.254048 11.213276 9.952432 44 H 6.707669 7.877610 8.207158 7.446420 6.198563 45 H 5.309627 6.355459 6.568358 5.797430 4.631600 46 H 6.363191 7.338795 7.212700 6.061485 4.841792 47 H 6.749456 7.894706 8.044349 7.084323 5.783777 48 H 7.780924 8.868492 8.852809 7.736621 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140976 5.140140 5.716580 6.264167 6.259566 33 H 3.391181 4.303486 4.732743 4.444622 3.555352 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235022 8.256935 9.529088 9.938329 9.113067 37 H 8.325889 9.154311 10.513624 11.135344 10.472025 38 H 10.034660 10.647008 12.029411 12.830492 12.335099 39 H 8.102678 8.174861 9.471870 10.586617 10.537739 40 H 5.847129 6.099550 7.447751 8.446305 8.271507 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175517 5.236259 4.262821 45 H 3.443817 4.433354 5.668932 6.124810 5.451845 46 H 3.360045 3.611984 4.716919 5.485406 5.324398 47 H 3.996064 4.611342 5.522887 5.913109 5.448196 48 H 2.664158 3.039033 3.795495 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720955 0.000000 33 H 2.930122 4.152623 0.000000 34 H 4.416303 5.385343 5.244187 0.000000 35 H 2.803854 7.005391 4.399701 3.489749 0.000000 36 H 7.763246 9.346496 8.018290 5.252150 5.199634 37 H 9.097910 9.409831 9.050668 5.697519 6.828507 38 H 10.983879 10.346110 10.833161 7.058314 8.936544 39 H 9.378753 8.349656 9.753973 4.965076 8.038300 40 H 7.068458 7.169821 7.725707 2.692947 5.585119 41 H 3.358287 5.065743 5.002498 3.154101 4.414044 42 H 3.376724 6.948127 5.218352 6.904249 5.946840 43 H 2.129348 6.938560 3.783338 6.532513 4.530010 44 H 2.971426 5.153165 2.542295 3.533479 2.451457 45 H 4.131068 4.681263 3.705992 2.394665 3.255355 46 H 4.353229 7.438351 6.390427 2.554055 3.054014 47 H 4.500978 8.580174 6.691428 3.838815 2.508829 48 H 3.199621 7.596620 5.773569 3.653530 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466166 0.000000 41 H 8.176543 8.845172 10.139068 7.350629 5.424786 42 H 10.993526 12.213363 13.901188 11.568687 9.467835 43 H 9.609600 11.098053 13.062254 11.487155 9.183560 44 H 5.522792 6.718523 8.684813 7.984402 5.778434 45 H 4.826086 5.501526 7.205775 6.319720 4.273473 46 H 5.800388 6.802815 8.359021 6.286867 3.970157 47 H 5.429816 6.937261 8.818642 7.498670 5.131806 48 H 6.718286 8.072715 9.857303 7.990333 5.624780 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714968 0.000000 45 H 4.478134 7.181695 6.118548 1.767180 0.000000 46 H 3.372017 6.437113 6.187961 4.651482 4.331313 47 H 4.720724 6.816597 6.074776 4.767092 4.906075 48 H 3.316142 5.104178 4.705438 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971515118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573009023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000011 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3464 3287. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000086 0.000005380 0.000002049 2 9 0.000002814 0.000004151 0.000001913 3 9 -0.000002517 -0.000002224 -0.000001190 4 8 -0.000000955 -0.000001200 -0.000000672 5 7 0.000004695 -0.000001167 0.000000153 6 7 0.000004432 -0.000003596 -0.000000800 7 7 0.000007079 -0.000002853 -0.000000083 8 7 -0.000001428 0.000001195 0.000000293 9 7 -0.000003566 -0.000007220 -0.000003201 10 6 0.000005891 -0.000004529 -0.000000951 11 6 0.000006091 -0.000000906 0.000000458 12 6 0.000002957 0.000000539 0.000000627 13 6 0.000000229 0.000000652 0.000000317 14 6 -0.000001017 0.000003116 0.000001024 15 6 -0.000003859 0.000003268 0.000000726 16 6 -0.000000876 0.000003004 0.000001069 17 6 -0.000000301 0.000003759 0.000001373 18 6 -0.000001054 0.000001625 0.000000460 19 6 -0.000003163 -0.000005712 -0.000002608 20 6 -0.000001593 -0.000000301 -0.000000334 21 6 -0.000000894 -0.000000121 -0.000000148 22 6 -0.000001392 -0.000001912 -0.000000904 23 6 -0.000002611 -0.000003898 -0.000001837 24 6 -0.000003308 -0.000004086 -0.000001940 25 6 -0.000002828 -0.000002285 -0.000001244 26 6 0.000000199 0.000000880 0.000000378 27 6 -0.000001119 -0.000000779 -0.000000469 28 6 -0.000001280 -0.000000598 -0.000000351 29 6 0.000000050 0.000001062 0.000000389 30 6 0.000001380 0.000002709 0.000001182 31 6 0.000001337 0.000002613 0.000001163 32 1 0.000006297 -0.000006392 -0.000001601 33 1 0.000006550 0.000000890 0.000001207 34 1 -0.000001294 -0.000001187 -0.000000529 35 1 -0.000000103 0.000004577 0.000001702 36 1 0.000000059 0.000004602 0.000001738 37 1 0.000000086 0.000001375 0.000000547 38 1 -0.000000846 -0.000001749 -0.000000767 39 1 -0.000004284 -0.000005615 -0.000002698 40 1 -0.000003364 -0.000002431 -0.000001365 41 1 -0.000002170 -0.000002106 -0.000001095 42 1 -0.000000101 0.000001124 0.000000415 43 1 0.000002381 0.000004059 0.000001850 44 1 0.000003874 0.000002239 0.000001344 45 1 0.000002981 0.000000084 0.000000428 46 1 -0.000004786 0.000001717 0.000000025 47 1 -0.000004742 0.000004843 0.000001206 48 1 -0.000004020 0.000003402 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007220 RMS 0.000002680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000035 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 53 DE= -8.19D-12 DEPred=-2.28D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00236 0.00310 0.00355 0.00681 Eigenvalues --- 0.00850 0.01141 0.01347 0.01687 0.01785 Eigenvalues --- 0.01833 0.01897 0.01947 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02250 0.02257 0.02274 0.02275 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02326 0.02576 Eigenvalues --- 0.02582 0.02679 0.03463 0.03850 0.04723 Eigenvalues --- 0.04836 0.04972 0.05382 0.05453 0.05606 Eigenvalues --- 0.05698 0.05939 0.06019 0.06548 0.06967 Eigenvalues --- 0.07532 0.08281 0.08504 0.09624 0.12760 Eigenvalues --- 0.15262 0.15570 0.15769 0.15898 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16016 Eigenvalues --- 0.16041 0.16080 0.16147 0.16536 0.17103 Eigenvalues --- 0.19179 0.19452 0.20758 0.22058 0.22262 Eigenvalues --- 0.22843 0.22924 0.23107 0.23621 0.24020 Eigenvalues --- 0.24274 0.24616 0.24881 0.24990 0.25030 Eigenvalues --- 0.25196 0.25686 0.25816 0.26373 0.26506 Eigenvalues --- 0.29532 0.30002 0.30523 0.31412 0.32692 Eigenvalues --- 0.33726 0.34194 0.34839 0.34962 0.35008 Eigenvalues --- 0.35089 0.35185 0.35382 0.35847 0.35949 Eigenvalues --- 0.35983 0.35997 0.36034 0.36092 0.36185 Eigenvalues --- 0.36394 0.36488 0.36597 0.37054 0.38499 Eigenvalues --- 0.39228 0.40237 0.41572 0.42337 0.42922 Eigenvalues --- 0.43261 0.43947 0.46110 0.46393 0.46832 Eigenvalues --- 0.47214 0.47474 0.47619 0.48021 0.48354 Eigenvalues --- 0.48839 0.49379 0.50415 0.52277 0.52798 Eigenvalues --- 0.53523 0.53876 0.54561 0.55830 0.60176 Eigenvalues --- 0.63608 0.67398 1.29122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.31198526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50544 0.49456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 -0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 -0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 -0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 -0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 -0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 -0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 -0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 -0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 -0.00000 0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 -0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 -0.00000 -0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 -0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 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-0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.801416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902442 8.102874 6.706423 2 9 0 -1.699277 11.030194 3.033316 3 9 0 2.320437 9.171558 -0.074985 4 8 0 1.177585 8.315605 4.491145 5 7 0 1.079834 11.286288 4.981160 6 7 0 2.365000 11.070284 5.328379 7 7 0 2.159986 13.023988 4.212444 8 7 0 -0.480229 7.326220 6.511740 9 7 0 3.576365 4.014597 12.029183 10 6 0 2.968597 12.139602 4.846966 11 6 0 0.978611 12.447410 4.314604 12 6 0 0.046885 10.313645 5.240528 13 6 0 0.063547 9.133606 4.239016 14 6 0 -1.257826 8.318818 4.395546 15 6 0 -1.261719 7.089068 3.486859 16 6 0 -1.427504 7.895021 5.824002 17 6 0 -2.170444 7.374843 8.072033 18 6 0 -0.877059 7.027929 7.795431 19 6 0 2.820370 4.524950 11.313519 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208784 6.272135 10.078870 22 6 0 0.686817 5.661129 10.934426 23 6 0 1.889665 5.153229 10.432866 24 6 0 2.180757 5.263829 9.070538 25 6 0 1.275254 5.874572 8.223251 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221021 9.172603 1.994432 28 6 0 1.316977 9.629084 0.693063 29 6 0 0.422669 10.534036 0.153055 30 6 0 -0.605853 11.000350 0.960013 31 6 0 -0.699050 10.542220 2.258824 32 1 0 4.029069 12.289100 4.964807 33 1 0 0.039480 12.822858 3.943751 34 1 0 0.993770 7.855470 5.327940 35 1 0 -2.085064 8.974373 4.124948 36 1 0 -2.727321 7.232085 8.981708 37 1 0 -1.126496 6.675042 10.482837 38 1 0 0.465391 5.580104 11.988531 39 1 0 3.109676 4.870383 8.684134 40 1 0 1.494082 5.955004 7.169069 41 1 0 1.937966 8.466339 2.381129 42 1 0 0.532956 10.865636 -0.868448 43 1 0 -1.330830 11.713251 0.596398 44 1 0 -0.907595 10.831384 5.208787 45 1 0 0.198768 9.920685 6.242959 46 1 0 -0.410919 6.452188 3.721434 47 1 0 -2.176942 6.517092 3.627399 48 1 0 -1.196979 7.386883 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848559 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647508 4.215518 4.784174 0.000000 5 N 5.382303 3.403401 5.619233 3.012412 0.000000 6 N 6.200844 4.667684 5.727433 3.114349 1.348655 7 N 7.487688 4.501052 5.766196 4.817848 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523120 9 N 9.328490 12.568875 13.216750 9.004156 10.429995 10 C 7.363548 5.129246 5.784030 4.237604 2.076915 11 C 6.297489 3.289573 5.639166 4.140359 1.342665 12 C 3.966722 2.904188 5.893054 2.414999 1.442322 13 C 3.993444 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753047 3.991194 5.464005 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956330 4.300909 17 C 1.711941 6.242777 9.474709 4.991702 5.951236 18 C 2.538429 6.274704 8.761426 4.098533 5.466550 19 C 8.171747 11.458934 12.310115 7.975750 9.425706 20 C 3.975516 7.546839 9.489560 4.772255 6.241996 21 C 4.688368 8.631369 10.858379 6.109047 7.265599 22 C 6.059778 9.846210 11.670431 6.985912 8.199894 23 C 6.749153 10.108045 11.258218 6.768436 8.245686 24 C 6.283958 9.206177 9.946380 5.593794 7.362409 25 C 4.971844 7.897069 8.990175 4.460582 6.311578 26 C 5.203823 2.363852 3.615359 2.349413 2.870369 27 C 6.352175 3.613595 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740384 3.611749 2.347312 4.930554 4.930350 30 C 6.833075 2.344152 3.602621 4.780941 4.369544 31 C 5.530505 1.355880 4.054957 3.669173 3.336042 32 H 8.282727 6.174905 6.167495 4.913653 3.115106 33 H 6.210113 2.658159 5.889397 4.680839 2.125935 34 H 4.140276 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132032 10.548228 6.048757 6.850940 37 H 4.410668 8.648167 11.383389 6.625753 7.509989 38 H 6.753320 10.704445 12.722743 8.012552 9.057667 39 H 7.106750 9.643705 9.790055 5.760528 7.680893 40 H 4.914957 7.284198 7.969028 3.583836 5.777641 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764330 4.498188 2.587387 5.970213 5.890155 43 H 7.268920 2.557516 4.499190 5.745015 5.021926 44 H 3.696903 2.323567 6.410418 3.345464 2.051494 45 H 3.624464 3.890424 6.706646 2.569673 2.057495 46 H 4.224051 4.805363 5.409998 2.566733 5.213231 47 H 3.538565 4.577028 6.401582 3.903019 5.931652 48 H 4.648396 3.725025 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687456 0.000000 9 N 9.805656 12.011522 7.606903 0.000000 10 C 1.318912 1.355953 6.150977 10.861368 0.000000 11 C 2.201430 1.318532 5.760401 11.720725 2.082834 12 C 2.440057 3.587216 3.289154 9.910654 3.467768 13 C 3.199081 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691605 6.888964 3.133189 10.287406 6.727062 16 C 4.971018 6.463243 1.301480 8.865702 6.188438 17 C 6.461747 8.097030 2.300805 7.744424 7.714514 18 C 5.739157 7.616703 1.376340 6.843816 7.043558 19 C 8.880916 11.094820 6.465148 1.159381 9.991056 20 C 6.218569 8.288062 2.455724 5.377842 7.513921 21 C 7.225910 9.252760 3.729503 4.819497 8.479136 22 C 7.968878 10.078044 4.867717 3.501293 9.177924 23 C 7.829002 10.035715 5.070849 2.586439 9.009760 24 C 6.910327 9.155413 4.228682 3.501697 8.107744 25 C 6.046756 8.245210 2.849258 4.820761 7.315553 26 C 3.623600 4.165872 4.410381 11.311540 4.260280 27 C 4.003134 4.542511 5.168120 11.526010 4.471471 28 C 4.966040 4.962065 6.510771 12.850482 5.126935 29 C 5.553755 5.069199 7.179011 13.910115 5.576056 30 C 5.283320 4.724752 6.658580 13.741114 5.402128 31 C 4.369144 4.260269 5.336463 12.503957 4.764634 32 H 2.094474 2.144663 6.881639 10.889341 1.077422 33 H 3.224400 2.146904 6.089146 12.468730 3.140440 34 H 3.495039 5.414607 1.963202 8.144247 4.741841 35 H 5.064006 5.867495 3.314918 10.914582 6.006619 36 H 7.349171 8.954205 3.340512 7.705569 8.580401 37 H 7.620836 9.509359 4.075696 5.620147 8.854052 38 H 8.837885 10.897275 5.825663 3.482906 10.014739 39 H 7.089034 9.347684 4.861877 3.484182 8.221028 40 H 5.505700 7.691268 2.492031 5.632210 6.768723 41 H 3.955902 4.916825 4.920314 10.751153 4.542621 42 H 6.465209 5.755100 8.247496 14.918041 6.342026 43 H 6.038560 5.194191 7.413558 14.630735 6.060873 44 H 3.283482 3.900034 3.763842 10.634486 4.106971 45 H 2.617364 4.195219 2.695280 8.931429 3.813704 46 H 5.622704 7.073839 2.924815 9.531997 6.710784 47 H 6.652378 7.841615 3.442811 10.485847 7.718584 48 H 5.881072 6.795665 4.132939 11.228247 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560259 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054486 4.644408 4.772419 3.903910 4.683083 18 C 6.703018 4.263464 4.238715 3.656582 4.326140 19 C 10.730437 8.836426 8.881913 8.881637 9.192103 20 C 7.544260 5.242701 5.250234 4.912801 5.438266 21 C 8.530575 6.309415 6.508923 6.131033 6.725374 22 C 9.484767 7.380778 7.568030 7.321332 7.829563 23 C 9.563903 7.548914 7.585637 7.508454 7.869289 24 C 8.698731 6.687528 6.542275 6.558381 6.808789 25 C 7.652955 5.487339 5.288068 5.200207 5.508597 26 C 3.288781 2.527655 1.516856 2.516161 3.004353 27 C 4.020737 3.635618 2.525752 3.555135 3.568257 28 C 4.601414 4.770869 3.793463 4.696252 4.572379 29 C 4.613953 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701127 4.708874 5.897306 34 H 4.702445 2.635688 1.919557 2.480672 3.010678 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919306 5.584680 5.822186 4.936930 5.688744 37 H 8.706252 6.488301 6.815133 6.306691 7.009523 38 H 10.310793 8.253308 8.534860 8.253693 8.805584 39 H 9.002532 7.132195 6.871174 7.025579 7.144461 40 H 7.110909 4.981104 4.553586 4.566513 4.737004 41 H 4.528533 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037551 43 H 4.438194 5.042315 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818008 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192047 5.723102 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071711 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911507 8.508113 12.900157 9.518453 30 C 5.828942 8.134683 7.910538 12.683252 9.047373 31 C 4.499867 6.781643 6.560179 11.427220 7.714894 32 H 7.058352 8.499338 7.730617 10.101937 8.036087 33 H 5.474574 7.183825 7.018310 11.441246 8.011371 34 H 2.471884 4.215839 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269613 9.803100 6.921678 42 H 7.580029 9.971269 9.580132 13.922531 10.586926 43 H 6.474262 8.684000 8.601408 13.555841 9.809054 44 H 3.044835 4.662686 4.599775 9.536068 5.744259 45 H 2.631274 3.929376 3.454795 7.854765 4.314311 46 H 2.745178 4.782775 4.140799 8.473207 5.014652 47 H 2.699150 4.526649 4.395809 9.381802 5.560737 48 H 3.427842 5.713704 5.375102 10.150653 6.475178 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015675 9.054213 9.000452 7.886271 6.675571 27 C 8.707193 9.619736 9.370679 8.140694 7.048272 28 C 10.084167 11.001240 10.734291 9.485971 8.414382 29 C 10.820552 11.834398 11.695285 10.506544 9.357648 30 C 10.279457 11.387150 11.408390 10.317630 9.086627 31 C 8.923402 10.050460 10.127074 9.085932 7.826826 32 H 8.961971 9.525597 9.241070 8.344323 7.703709 33 H 8.978491 10.028905 10.215430 9.381254 8.253480 34 H 5.150187 6.028436 5.845084 4.704528 3.519377 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288776 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287236 9.088095 8.706865 7.420459 6.425483 42 H 11.895133 12.900325 12.735460 11.527313 10.398111 43 H 10.990087 12.148000 12.254044 11.213267 9.952424 44 H 6.707667 7.877603 8.207138 7.446389 6.198533 45 H 5.309636 6.355460 6.568340 5.797396 4.631567 46 H 6.363197 7.338805 7.212718 6.061510 4.841815 47 H 6.749454 7.894709 8.044364 7.084347 5.783800 48 H 7.780927 8.868499 8.852822 7.736639 6.467092 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140958 5.140118 5.716548 6.264131 6.259533 33 H 3.391203 4.303515 4.732775 4.444651 3.555373 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235026 8.256939 9.529091 9.938332 9.113069 37 H 8.325902 9.154325 10.513638 11.135356 10.472036 38 H 10.034669 10.647021 12.029424 12.830502 12.335106 39 H 8.102665 8.174853 9.471864 10.586609 10.537727 40 H 5.847114 6.099539 7.447743 8.446296 8.271494 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360044 3.611983 4.716918 5.485406 5.324399 47 H 3.996064 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720930 0.000000 33 H 2.930139 4.152623 0.000000 34 H 4.416303 5.385349 5.244195 0.000000 35 H 2.803854 7.005384 4.399699 3.489749 0.000000 36 H 7.763250 9.346534 8.018287 5.252156 5.199633 37 H 9.097921 9.409897 9.050679 5.697535 6.828509 38 H 10.983885 10.346165 10.833161 7.058325 8.936544 39 H 9.378738 8.349613 9.753932 4.965062 8.038298 40 H 7.068443 7.169778 7.725669 2.692924 5.585118 41 H 3.358287 5.065728 5.002528 3.154102 4.414043 42 H 3.376724 6.948087 5.218380 6.904250 5.946840 43 H 2.129348 6.938524 3.783351 6.532513 4.530010 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255360 46 H 4.353229 7.438347 6.390439 2.554058 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199623 7.596609 5.773583 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264139 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303707 4.943408 4.291270 0.000000 40 H 4.768316 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845187 10.139083 7.350624 5.424777 42 H 10.993528 12.213375 13.901199 11.568680 9.467827 43 H 9.609603 11.098062 13.062259 11.487141 9.183547 44 H 5.522797 6.718534 8.684812 7.984362 5.778394 45 H 4.826107 5.501553 7.205784 6.319673 4.273423 46 H 5.800383 6.802815 8.359028 6.286897 3.970189 47 H 5.429803 6.937249 8.818640 7.498703 5.131840 48 H 6.718279 8.072713 9.857307 7.990356 5.624803 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372014 6.437114 6.187962 4.651479 4.331314 47 H 4.720723 6.816599 6.074779 4.767090 4.906078 48 H 3.316141 5.104180 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972027390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573521278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000003 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1381. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 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 0.000000154 0.000005407 0.000002045 2 9 0.000002833 0.000004127 0.000001901 3 9 -0.000002487 -0.000002228 -0.000001215 4 8 -0.000001034 -0.000001262 -0.000000592 5 7 0.000004514 -0.000001197 0.000000114 6 7 0.000004256 -0.000003516 -0.000000741 7 7 0.000007143 -0.000002893 -0.000000223 8 7 -0.000001421 0.000001206 0.000000164 9 7 -0.000003508 -0.000007277 -0.000003155 10 6 0.000006025 -0.000004446 -0.000000899 11 6 0.000006107 -0.000001028 0.000000554 12 6 0.000003039 0.000000594 0.000000600 13 6 0.000000250 0.000000834 0.000000254 14 6 -0.000001071 0.000003051 0.000001040 15 6 -0.000003840 0.000003271 0.000000726 16 6 -0.000000906 0.000003028 0.000000980 17 6 -0.000000309 0.000003818 0.000001399 18 6 -0.000001120 0.000001577 0.000000557 19 6 -0.000003394 -0.000005558 -0.000002818 20 6 -0.000001589 -0.000000285 -0.000000328 21 6 -0.000000852 -0.000000131 -0.000000081 22 6 -0.000001226 -0.000001945 -0.000000952 23 6 -0.000002572 -0.000003933 -0.000001737 24 6 -0.000003363 -0.000004130 -0.000001812 25 6 -0.000002763 -0.000002342 -0.000001236 26 6 0.000000142 0.000000914 0.000000304 27 6 -0.000001245 -0.000000721 -0.000000342 28 6 -0.000001239 -0.000000627 -0.000000363 29 6 -0.000000005 0.000001103 0.000000367 30 6 0.000001321 0.000002690 0.000001286 31 6 0.000001509 0.000002462 0.000001203 32 1 0.000006304 -0.000006375 -0.000001577 33 1 0.000006580 0.000000870 0.000001183 34 1 -0.000001240 -0.000001133 -0.000000599 35 1 -0.000000081 0.000004544 0.000001728 36 1 0.000000073 0.000004576 0.000001751 37 1 0.000000079 0.000001439 0.000000545 38 1 -0.000000837 -0.000001712 -0.000000808 39 1 -0.000004323 -0.000005639 -0.000002711 40 1 -0.000003394 -0.000002450 -0.000001395 41 1 -0.000002137 -0.000002104 -0.000001093 42 1 -0.000000088 0.000001122 0.000000395 43 1 0.000002370 0.000004061 0.000001833 44 1 0.000003929 0.000002225 0.000001368 45 1 0.000002978 0.000000070 0.000000397 46 1 -0.000004808 0.000001716 0.000000011 47 1 -0.000004746 0.000004841 0.000001202 48 1 -0.000004010 0.000003387 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007277 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000049 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 54 DE= 4.55D-13 DEPred=-1.80D-11 R=-2.52D-02 Trust test=-2.52D-02 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00241 0.00280 0.00352 0.00678 Eigenvalues --- 0.00848 0.01133 0.01338 0.01686 0.01779 Eigenvalues --- 0.01830 0.01888 0.01946 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02250 0.02257 0.02274 0.02275 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02326 0.02559 Eigenvalues --- 0.02579 0.02671 0.03463 0.03819 0.04719 Eigenvalues --- 0.04835 0.04966 0.05378 0.05443 0.05604 Eigenvalues --- 0.05697 0.05913 0.05994 0.06533 0.06872 Eigenvalues --- 0.07519 0.08245 0.08463 0.09618 0.12746 Eigenvalues --- 0.15218 0.15511 0.15758 0.15897 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16038 0.16080 0.16148 0.16524 0.17114 Eigenvalues --- 0.19171 0.19441 0.20732 0.22058 0.22252 Eigenvalues --- 0.22821 0.22910 0.23108 0.23617 0.24023 Eigenvalues --- 0.24271 0.24614 0.24877 0.24987 0.25031 Eigenvalues --- 0.25200 0.25686 0.25803 0.26307 0.26505 Eigenvalues --- 0.29485 0.30010 0.30472 0.31364 0.32665 Eigenvalues --- 0.33713 0.34200 0.34825 0.34959 0.35005 Eigenvalues --- 0.35084 0.35163 0.35380 0.35844 0.35949 Eigenvalues --- 0.35982 0.35996 0.36033 0.36086 0.36180 Eigenvalues --- 0.36394 0.36489 0.36590 0.37048 0.38502 Eigenvalues --- 0.39214 0.40239 0.41559 0.42341 0.42920 Eigenvalues --- 0.43244 0.43898 0.46107 0.46389 0.46812 Eigenvalues --- 0.47162 0.47413 0.47616 0.48022 0.48353 Eigenvalues --- 0.48840 0.49370 0.50404 0.52239 0.52715 Eigenvalues --- 0.53450 0.53857 0.54564 0.55820 0.60167 Eigenvalues --- 0.63565 0.67439 1.29075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.75562070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29552344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.490977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902426 8.102907 6.706433 2 9 0 -1.699295 11.030173 3.033295 3 9 0 2.320466 9.171574 -0.074968 4 8 0 1.177590 8.315625 4.491158 5 7 0 1.079809 11.286303 4.981166 6 7 0 2.364968 11.070316 5.328421 7 7 0 2.159965 13.024002 4.212452 8 7 0 -0.480228 7.326211 6.511736 9 7 0 3.576356 4.014547 12.029158 10 6 0 2.968567 12.139632 4.847008 11 6 0 0.978592 12.447415 4.314591 12 6 0 0.046862 10.313655 5.240524 13 6 0 0.063545 9.133612 4.239017 14 6 0 -1.257822 8.318811 4.395543 15 6 0 -1.261696 7.089056 3.486863 16 6 0 -1.427500 7.895021 5.824001 17 6 0 -2.170428 7.374877 8.072044 18 6 0 -0.877051 7.027939 7.795432 19 6 0 2.820363 4.524911 11.313499 20 6 0 0.069210 6.385527 8.712601 21 6 0 -0.208745 6.272195 10.078879 22 6 0 0.686853 5.661178 10.934430 23 6 0 1.889663 5.153204 10.432852 24 6 0 2.180721 5.263745 9.070512 25 6 0 1.275222 5.874501 8.223230 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221035 9.172614 1.994441 28 6 0 1.316994 9.629090 0.693071 29 6 0 0.422678 10.534027 0.153052 30 6 0 -0.605856 11.000332 0.960001 31 6 0 -0.699056 10.542207 2.258813 32 1 0 4.029035 12.289142 4.964873 33 1 0 0.039466 12.822847 3.943708 34 1 0 0.993773 7.855486 5.327950 35 1 0 -2.085065 8.974356 4.124937 36 1 0 -2.727298 7.232133 8.981725 37 1 0 -1.126425 6.675162 10.482858 38 1 0 0.465454 5.580200 11.988545 39 1 0 3.109610 4.870242 8.684094 40 1 0 1.494022 5.954888 7.169039 41 1 0 1.937986 8.466362 2.381148 42 1 0 0.532968 10.865624 -0.868451 43 1 0 -1.330840 11.713222 0.596377 44 1 0 -0.907621 10.831388 5.208769 45 1 0 0.198735 9.920701 6.242959 46 1 0 -0.410891 6.452185 3.721447 47 1 0 -2.176914 6.517072 3.627398 48 1 0 -1.196949 7.386867 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848542 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647496 4.215518 4.784174 0.000000 5 N 5.382263 3.403413 5.619235 3.012407 0.000000 6 N 6.200797 4.667702 5.727461 3.114353 1.348655 7 N 7.487652 4.501072 5.766188 4.817836 2.185693 8 N 2.551119 5.225419 7.391476 2.794644 4.523128 9 N 9.328489 12.568892 13.216734 9.004155 10.430023 10 C 7.363503 5.129268 5.784051 4.237601 2.076915 11 C 6.297457 3.289586 5.639147 4.140346 1.342665 12 C 3.966686 2.904190 5.893053 2.414998 1.442322 13 C 3.993430 2.856276 4.868839 1.404910 2.493523 14 C 2.844565 3.066285 5.789371 2.437290 3.822759 15 C 3.753069 3.991192 5.464009 2.909157 5.033137 16 C 1.731274 4.206077 7.104552 2.956327 4.300903 17 C 1.711941 6.242767 9.474705 4.991690 5.951203 18 C 2.538428 6.274704 8.761420 4.098526 5.466540 19 C 8.171746 11.458949 12.310099 7.975748 9.425730 20 C 3.975516 7.546844 9.489551 4.772250 6.241997 21 C 4.688370 8.631358 10.858357 6.109023 7.265558 22 C 6.059779 9.846204 11.670407 6.985891 8.199866 23 C 6.749152 10.108057 11.258204 6.768433 8.245705 24 C 6.283955 9.206205 9.946380 5.593812 7.362471 25 C 4.971841 7.897096 8.990179 4.460603 6.311638 26 C 5.203813 2.363852 3.615359 2.349413 2.870374 27 C 6.352170 3.613594 2.343332 2.640059 3.661714 28 C 7.502883 4.066654 1.343935 4.021204 4.603300 29 C 7.740379 3.611749 2.347312 4.930554 4.930358 30 C 6.833066 2.344152 3.602620 4.780941 4.369556 31 C 5.530493 1.355880 4.054957 3.669173 3.336053 32 H 8.282678 6.174930 6.167531 4.913653 3.115106 33 H 6.210090 2.658161 5.889355 4.680819 2.125935 34 H 4.140266 4.753597 5.716967 0.972490 3.449372 35 H 2.844578 2.359425 6.089893 3.348575 4.011815 36 H 2.442513 7.132020 10.548224 6.048744 6.850900 37 H 4.410671 8.648138 11.383357 6.625713 7.509907 38 H 6.753323 10.704431 12.722711 8.012521 9.057616 39 H 7.106746 9.643746 9.790065 5.760563 7.680991 40 H 4.914951 7.284240 7.969047 3.583888 5.777746 41 H 6.501522 4.497581 2.583818 2.247903 3.930475 42 H 8.764326 4.498188 2.587387 5.970213 5.890164 43 H 7.268910 2.557516 4.499190 5.745015 5.021938 44 H 3.696871 2.323563 6.410413 3.345464 2.051494 45 H 3.624415 3.890422 6.706648 2.569675 2.057494 46 H 4.224070 4.805362 5.410005 2.566736 5.213231 47 H 3.538601 4.577025 6.401587 3.903021 5.931653 48 H 4.648416 3.725023 4.678880 3.271172 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687462 0.000000 9 N 9.805673 12.011551 7.606901 0.000000 10 C 1.318912 1.355953 6.150978 10.861386 0.000000 11 C 2.201429 1.318531 5.760411 11.720759 2.082834 12 C 2.440057 3.587216 3.289168 9.910683 3.467768 13 C 3.199089 4.419368 2.954258 9.961474 4.224330 14 C 4.643883 5.818386 2.463367 10.008398 5.715318 15 C 5.691613 6.888964 3.133176 10.287379 6.727068 16 C 4.971007 6.463238 1.301480 8.865700 6.188429 17 C 6.461699 8.096997 2.300805 7.744423 7.714468 18 C 5.739133 7.616691 1.376340 6.843814 7.043536 19 C 8.880927 11.094843 6.465146 1.159381 9.991069 20 C 6.218555 8.288061 2.455723 5.377840 7.513908 21 C 7.225843 9.252710 3.729499 4.819497 8.479069 22 C 7.968826 10.078007 4.867714 3.501292 9.177870 23 C 7.829007 10.035731 5.070847 2.586439 9.009765 24 C 6.910388 9.155478 4.228682 3.501696 8.107807 25 C 6.046814 8.245270 2.849259 4.820761 7.315611 26 C 3.623622 4.165873 4.410382 11.311542 4.260297 27 C 4.003158 4.542505 5.168118 11.526002 4.471488 28 C 4.966070 4.962063 6.510769 12.850473 5.126959 29 C 5.553786 5.069208 7.179010 13.910112 5.576087 30 C 5.283350 4.724769 6.658582 13.741118 5.402159 31 C 4.369169 4.260283 5.336466 12.503964 4.764659 32 H 2.094475 2.144663 6.881637 10.889351 1.077422 33 H 3.224400 2.146905 6.089159 12.468770 3.140440 34 H 3.495040 5.414600 1.963202 8.144246 4.741838 35 H 5.064012 5.867501 3.314919 10.914582 6.006626 36 H 7.349113 8.954164 3.340512 7.705567 8.580345 37 H 7.620724 9.509265 4.075690 5.620148 8.853937 38 H 8.837804 10.897210 5.825659 3.482905 10.014653 39 H 7.089144 9.347792 4.861879 3.484181 8.221141 40 H 5.505817 7.691376 2.492034 5.632211 6.768839 41 H 3.955921 4.916811 4.920311 10.751140 4.542629 42 H 6.465242 5.755110 8.247495 14.918036 6.342059 43 H 6.038590 5.194214 7.413560 14.630743 6.060907 44 H 3.283480 3.900037 3.763861 10.634523 4.106971 45 H 2.617358 4.195219 2.695294 8.931466 3.813700 46 H 5.622712 7.073836 2.924797 9.531961 6.710788 47 H 6.652383 7.841616 3.442798 10.485815 7.718589 48 H 5.881085 6.795666 4.132927 11.228217 6.762022 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365808 2.892054 2.503896 1.499626 2.477758 17 C 7.054461 4.644383 4.772408 3.903911 4.683095 18 C 6.703013 4.263461 4.238711 3.656581 4.326137 19 C 10.730466 8.836452 8.881918 8.881632 9.192077 20 C 7.544266 5.242710 5.250234 4.912798 5.438254 21 C 8.530541 6.309390 6.508904 6.131028 6.725374 22 C 9.484746 7.380765 7.568016 7.321326 7.829556 23 C 9.563926 7.548936 7.585640 7.508450 7.869266 24 C 8.698795 6.687582 6.542297 6.558379 6.808755 25 C 7.653016 5.487394 5.288092 5.200206 5.508563 26 C 3.288773 2.527655 1.516856 2.516162 3.004354 27 C 4.020721 3.635617 2.525752 3.555137 3.568261 28 C 4.601399 4.770869 3.793463 4.696254 4.572382 29 C 4.613946 5.106092 4.334196 5.072474 5.081263 30 C 3.982185 4.384113 3.832061 4.406650 4.702471 31 C 3.266580 3.082082 2.546941 3.133899 3.707953 32 H 3.122998 4.453789 5.119507 6.636153 7.564208 33 H 1.077247 2.824505 3.701113 4.708870 5.897295 34 H 4.702440 2.635693 1.919558 2.480671 3.010674 35 H 4.635095 2.753792 2.157522 1.089632 2.153933 36 H 7.919276 5.584651 5.822174 4.936932 5.688759 37 H 8.706177 6.488243 6.815098 6.306683 7.009534 38 H 10.310748 8.253278 8.534837 8.253686 8.805583 39 H 9.002630 7.132275 6.871212 7.025579 7.144415 40 H 7.111009 4.981194 4.553633 4.566514 4.736954 41 H 4.528512 3.894211 2.722211 3.780575 3.654797 42 H 5.437331 6.153093 5.413544 6.115785 6.037553 43 H 4.438201 5.042316 4.676272 5.095196 5.453677 44 H 2.639867 1.086321 2.183122 2.664023 4.134655 45 H 3.272776 1.087361 2.157213 2.846148 4.212735 46 H 6.182658 4.174695 2.771826 2.157773 1.088349 47 H 6.752660 4.686299 3.498574 2.163571 1.088366 48 H 5.818004 4.236219 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715995 6.598282 5.684436 0.000000 20 C 3.586464 2.530831 1.466050 4.218460 0.000000 21 C 4.714119 3.015210 2.496380 3.708475 1.398863 22 C 5.964649 4.392502 3.763926 2.446765 2.417165 23 C 6.305762 5.195534 4.257384 1.427058 2.791403 24 C 5.521115 4.938250 3.753422 2.446632 2.417638 25 C 4.140472 3.761181 2.479054 3.709261 1.398247 26 C 3.835224 6.192039 5.723098 10.259296 6.735348 27 C 4.828302 7.188263 6.530933 10.535835 7.363981 28 C 6.071711 8.467161 7.875490 11.878815 8.740167 29 C 6.522819 8.911502 8.508110 12.900153 9.518449 30 C 5.828941 8.134677 7.910536 12.683256 9.047372 31 C 4.499865 6.781635 6.560176 11.427226 7.714895 32 H 7.058341 8.499286 7.730589 10.101942 8.036066 33 H 5.474574 7.183813 7.018314 11.441282 8.011386 34 H 2.471881 4.215828 3.205197 7.089144 3.804137 35 H 2.117586 4.259727 4.326704 9.774262 5.691186 36 H 3.478522 1.076104 2.207351 6.598695 2.934217 37 H 4.825314 2.718744 2.721929 4.570633 2.155746 38 H 6.851516 5.050516 4.634702 2.667380 3.396670 39 H 6.157499 5.875934 4.619399 2.667712 3.397195 40 H 3.756133 4.032366 2.676900 4.580455 2.144323 41 H 4.848316 7.103288 6.269607 9.803088 6.921669 42 H 7.580028 9.971265 9.580128 13.922526 10.586921 43 H 6.474261 8.683994 8.601407 13.555848 9.809055 44 H 3.044838 4.662670 4.599781 9.536102 5.744277 45 H 2.631263 3.929339 3.454788 7.854799 4.314321 46 H 2.745177 4.782784 4.140791 8.473172 5.014635 47 H 2.699153 4.526671 4.395810 9.381772 5.560726 48 H 3.427843 5.713715 5.375098 10.150626 6.475166 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015656 9.054198 9.000452 7.886288 6.675590 27 C 8.707171 9.619716 9.370672 8.140703 7.048283 28 C 10.084146 11.001219 10.734283 9.485978 8.414391 29 C 10.820534 11.834381 11.695281 10.506555 9.357660 30 C 10.279441 11.387138 11.408393 10.317647 9.086644 31 C 8.923387 10.050449 10.127079 9.085952 7.826846 32 H 8.961891 9.525529 9.241067 8.344385 7.703766 33 H 8.978472 10.028899 10.215460 9.381318 8.253539 34 H 5.150164 6.028417 5.845081 4.704545 3.519398 35 H 6.802329 8.064110 8.377914 7.511609 6.139758 36 H 2.910041 4.235255 5.267261 5.288770 4.294024 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287213 9.088071 8.706853 7.420464 6.425490 42 H 11.895115 12.900308 12.735455 11.527322 10.398121 43 H 10.990074 12.147990 12.254049 11.213286 9.952442 44 H 6.707655 7.877602 8.207168 7.446447 6.198589 45 H 5.309606 6.355446 6.568369 5.797462 4.631634 46 H 6.363191 7.338791 7.212687 6.061464 4.841771 47 H 6.749464 7.894710 8.044339 7.084300 5.783755 48 H 7.780924 8.868489 8.852798 7.736605 6.467061 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140980 5.140144 5.716584 6.264173 6.259572 33 H 3.391178 4.303480 4.732737 4.444617 3.555349 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709455 3.938097 4.876513 4.949466 4.038497 36 H 7.235016 8.256932 9.529086 9.938326 9.113062 37 H 8.325868 9.154291 10.513606 11.135325 10.472005 38 H 10.034645 10.646992 12.029395 12.830477 12.335085 39 H 8.102696 8.174875 9.471882 10.586631 10.537757 40 H 5.847151 6.099569 7.447768 8.446323 8.271526 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898336 4.196975 5.175515 5.236257 4.262820 45 H 3.443817 4.433355 5.668932 6.124809 5.451845 46 H 3.360047 3.611988 4.716923 5.485409 5.324400 47 H 3.996065 4.611345 5.522890 5.913111 5.448197 48 H 2.664159 3.039036 3.795498 4.215038 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720960 0.000000 33 H 2.930120 4.152623 0.000000 34 H 4.416304 5.385346 5.244187 0.000000 35 H 2.803854 7.005392 4.399700 3.489749 0.000000 36 H 7.763240 9.346469 8.018272 5.252144 5.199634 37 H 9.097890 9.409766 9.050625 5.697498 6.828502 38 H 10.983864 10.346061 10.833134 7.058298 8.936541 39 H 9.378772 8.349733 9.754023 4.965094 8.038303 40 H 7.068479 7.169897 7.725759 2.692978 5.585123 41 H 3.358286 5.065745 5.002493 3.154101 4.414045 42 H 3.376724 6.948134 5.218347 6.904249 5.946841 43 H 2.129348 6.938566 3.783336 6.532513 4.530009 44 H 2.971424 5.153165 2.542294 3.533482 2.451455 45 H 4.131067 4.681262 3.705991 2.394669 3.255354 46 H 4.353230 7.438355 6.390426 2.554053 3.054014 47 H 4.500977 8.580177 6.691426 3.838813 2.508829 48 H 3.199622 7.596624 5.773567 3.653527 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264158 0.000000 38 H 4.686525 2.449513 0.000000 39 H 6.303698 4.943408 4.291269 0.000000 40 H 4.768304 4.285666 4.942265 2.466166 0.000000 41 H 8.176541 8.845153 10.139051 7.350641 5.424805 42 H 10.993524 12.213344 13.901173 11.568700 9.467851 43 H 9.609595 11.098033 13.062240 11.487173 9.183580 44 H 5.522777 6.718490 8.684795 7.984441 5.778477 45 H 4.826065 5.501483 7.205751 6.319769 4.273531 46 H 5.800395 6.802822 8.359022 6.286839 3.970124 47 H 5.429830 6.937280 8.818652 7.498638 5.131768 48 H 6.718294 8.072720 9.857303 7.990312 5.624759 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656852 6.245724 4.714966 0.000000 45 H 4.478134 7.181695 6.118547 1.767179 0.000000 46 H 3.372022 6.437117 6.187962 4.651481 4.331312 47 H 4.720728 6.816599 6.074776 4.767091 4.906074 48 H 3.316145 5.104181 4.705439 4.427652 4.776656 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973281871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574775757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000005 0.000005385 0.000002091 2 9 0.000002782 0.000004173 0.000001940 3 9 -0.000002555 -0.000002217 -0.000001154 4 8 -0.000000825 -0.000001221 -0.000000701 5 7 0.000004660 -0.000001203 0.000000217 6 7 0.000004571 -0.000003611 -0.000000776 7 7 0.000007117 -0.000002922 -0.000000047 8 7 -0.000001433 0.000001180 0.000000322 9 7 -0.000003577 -0.000007223 -0.000003216 10 6 0.000005799 -0.000004470 -0.000000959 11 6 0.000006093 -0.000000882 0.000000308 12 6 0.000002922 0.000000531 0.000000636 13 6 0.000000086 0.000000631 0.000000409 14 6 -0.000000951 0.000003145 0.000000982 15 6 -0.000003881 0.000003270 0.000000725 16 6 -0.000000781 0.000002971 0.000001199 17 6 -0.000000276 0.000003764 0.000001375 18 6 -0.000001033 0.000001648 0.000000389 19 6 -0.000003084 -0.000005745 -0.000002530 20 6 -0.000001614 -0.000000300 -0.000000376 21 6 -0.000000932 -0.000000098 -0.000000150 22 6 -0.000001512 -0.000001880 -0.000000878 23 6 -0.000002551 -0.000003935 -0.000001824 24 6 -0.000003308 -0.000004043 -0.000002043 25 6 -0.000002838 -0.000002272 -0.000001277 26 6 0.000000270 0.000000800 0.000000453 27 6 -0.000001004 -0.000000838 -0.000000554 28 6 -0.000001337 -0.000000532 -0.000000419 29 6 0.000000107 0.000001003 0.000000430 30 6 0.000001415 0.000002714 0.000001121 31 6 0.000001209 0.000002747 0.000001066 32 1 0.000006283 -0.000006412 -0.000001598 33 1 0.000006535 0.000000943 0.000001217 34 1 -0.000001349 -0.000001191 -0.000000526 35 1 -0.000000118 0.000004583 0.000001689 36 1 0.000000052 0.000004604 0.000001735 37 1 0.000000091 0.000001341 0.000000544 38 1 -0.000000862 -0.000001761 -0.000000744 39 1 -0.000004263 -0.000005610 -0.000002706 40 1 -0.000003354 -0.000002423 -0.000001345 41 1 -0.000002180 -0.000002106 -0.000001075 42 1 -0.000000106 0.000001117 0.000000441 43 1 0.000002383 0.000004053 0.000001865 44 1 0.000003860 0.000002261 0.000001359 45 1 0.000003003 0.000000054 0.000000426 46 1 -0.000004765 0.000001720 0.000000033 47 1 -0.000004732 0.000004859 0.000001214 48 1 -0.000004012 0.000003398 0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007223 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000062 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 55 DE= -4.64D-11 DEPred=-2.49D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00236 0.00313 0.00347 0.00678 Eigenvalues --- 0.00851 0.01142 0.01352 0.01686 0.01786 Eigenvalues --- 0.01832 0.01896 0.01947 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02251 0.02257 0.02274 0.02277 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02571 Eigenvalues --- 0.02581 0.02675 0.03463 0.03852 0.04725 Eigenvalues --- 0.04837 0.04965 0.05379 0.05454 0.05603 Eigenvalues --- 0.05698 0.05931 0.06010 0.06547 0.06948 Eigenvalues --- 0.07543 0.08302 0.08510 0.09618 0.12758 Eigenvalues --- 0.15206 0.15565 0.15779 0.15896 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16017 Eigenvalues --- 0.16043 0.16080 0.16148 0.16539 0.17112 Eigenvalues --- 0.19171 0.19455 0.20709 0.22057 0.22251 Eigenvalues --- 0.22849 0.22914 0.23108 0.23621 0.24013 Eigenvalues --- 0.24267 0.24610 0.24880 0.24989 0.25022 Eigenvalues --- 0.25195 0.25679 0.25823 0.26384 0.26519 Eigenvalues --- 0.29539 0.30006 0.30548 0.31423 0.32670 Eigenvalues --- 0.33724 0.34192 0.34845 0.34963 0.35006 Eigenvalues --- 0.35089 0.35183 0.35382 0.35847 0.35949 Eigenvalues --- 0.35982 0.35996 0.36035 0.36091 0.36182 Eigenvalues --- 0.36395 0.36489 0.36601 0.37052 0.38492 Eigenvalues --- 0.39196 0.40233 0.41632 0.42348 0.42919 Eigenvalues --- 0.43254 0.43967 0.46108 0.46390 0.46853 Eigenvalues --- 0.47201 0.47428 0.47619 0.48021 0.48349 Eigenvalues --- 0.48837 0.49374 0.50447 0.52264 0.52783 Eigenvalues --- 0.53507 0.53859 0.54556 0.55805 0.60174 Eigenvalues --- 0.63597 0.67351 1.29153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.12470492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45083 0.54917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 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-3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 0.00000 0.00000 -0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 -0.00000 0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 -0.00000 0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 -0.00000 -0.00000 -0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 0.00000 -3.13688 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 0.000026 0.000004 NO Predicted change in Energy=-2.995364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102890 6.706429 2 9 0 -1.699285 11.030185 3.033305 3 9 0 2.320450 9.171563 -0.074977 4 8 0 1.177587 8.315615 4.491152 5 7 0 1.079823 11.286296 4.981162 6 7 0 2.364985 11.070299 5.328400 7 7 0 2.159978 13.023994 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576362 4.014573 12.029169 10 6 0 2.968584 12.139616 4.846987 11 6 0 0.978604 12.447412 4.314595 12 6 0 0.046874 10.313651 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257824 8.318815 4.395546 15 6 0 -1.261709 7.089063 3.486862 16 6 0 -1.427503 7.895022 5.824002 17 6 0 -2.170437 7.374859 8.072039 18 6 0 -0.877055 7.027934 7.795432 19 6 0 2.820368 4.524931 11.313509 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208768 6.272158 10.078874 22 6 0 0.686832 5.661147 10.934427 23 6 0 1.889664 5.153217 10.432859 24 6 0 2.180742 5.263794 9.070526 25 6 0 1.275241 5.874543 8.223242 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221027 9.172607 1.994437 28 6 0 1.316984 9.629084 0.693067 29 6 0 0.422673 10.534030 0.153053 30 6 0 -0.605854 11.000341 0.960007 31 6 0 -0.699053 10.542214 2.258818 32 1 0 4.029054 12.289120 4.964840 33 1 0 0.039476 12.822852 3.943727 34 1 0 0.993770 7.855478 5.327945 35 1 0 -2.085065 8.974366 4.124943 36 1 0 -2.727311 7.232109 8.981717 37 1 0 -1.126466 6.675089 10.482846 38 1 0 0.465417 5.580140 11.988536 39 1 0 3.109649 4.870325 8.684115 40 1 0 1.494057 5.954957 7.169056 41 1 0 1.937974 8.466349 2.381138 42 1 0 0.532961 10.865628 -0.868450 43 1 0 -1.330834 11.713236 0.596387 44 1 0 -0.907607 10.831387 5.208778 45 1 0 0.198752 9.920694 6.242959 46 1 0 -0.410906 6.452188 3.721441 47 1 0 -2.176929 6.517083 3.627400 48 1 0 -1.196967 7.386876 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647502 4.215518 4.784173 0.000000 5 N 5.382285 3.403408 5.619234 3.012409 0.000000 6 N 6.200822 4.667694 5.727449 3.114351 1.348655 7 N 7.487672 4.501062 5.766193 4.817842 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523124 9 N 9.328489 12.568884 13.216740 9.004154 10.430008 10 C 7.363528 5.129257 5.784042 4.237602 2.076915 11 C 6.297476 3.289579 5.639156 4.140351 1.342665 12 C 3.966706 2.904189 5.893054 2.414999 1.442322 13 C 3.993438 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753057 3.991194 5.464006 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300907 17 C 1.711941 6.242774 9.474707 4.991697 5.951222 18 C 2.538429 6.274705 8.761422 4.098530 5.466546 19 C 8.171746 11.458942 12.310106 7.975748 9.425717 20 C 3.975516 7.546843 9.489555 4.772253 6.241997 21 C 4.688369 8.631367 10.858369 6.109037 7.265583 22 C 6.059779 9.846210 11.670420 6.985903 8.199884 23 C 6.749153 10.108051 11.258210 6.768434 8.245695 24 C 6.283957 9.206189 9.946377 5.593801 7.362435 25 C 4.971843 7.897081 8.990174 4.460590 6.311603 26 C 5.203819 2.363852 3.615359 2.349413 2.870372 27 C 6.352173 3.613595 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740382 3.611749 2.347312 4.930554 4.930354 30 C 6.833072 2.344152 3.602620 4.780941 4.369551 31 C 5.530500 1.355880 4.054957 3.669173 3.336048 32 H 8.282704 6.174918 6.167515 4.913653 3.115106 33 H 6.210104 2.658160 5.889375 4.680828 2.125935 34 H 4.140271 4.753597 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132028 10.548226 6.048751 6.850922 37 H 4.410670 8.648158 11.383376 6.625737 7.509958 38 H 6.753321 10.704442 12.722728 8.012539 9.057648 39 H 7.106748 9.643722 9.790055 5.760541 7.680933 40 H 4.914954 7.284216 7.969033 3.583857 5.777684 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764329 4.498188 2.587387 5.970213 5.890160 43 H 7.268916 2.557516 4.499190 5.745015 5.021933 44 H 3.696890 2.323565 6.410416 3.345464 2.051494 45 H 3.624441 3.890423 6.706647 2.569674 2.057495 46 H 4.224061 4.805362 5.409999 2.566734 5.213230 47 H 3.538581 4.577028 6.401584 3.903020 5.931652 48 H 4.648405 3.725024 4.678878 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687459 0.000000 9 N 9.805663 12.011535 7.606902 0.000000 10 C 1.318912 1.355953 6.150977 10.861375 0.000000 11 C 2.201429 1.318532 5.760406 11.720741 2.082834 12 C 2.440057 3.587216 3.289161 9.910668 3.467768 13 C 3.199085 4.419369 2.954256 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715316 15 C 5.691609 6.888963 3.133183 10.287392 6.727065 16 C 4.971013 6.463241 1.301480 8.865701 6.188434 17 C 6.461724 8.097016 2.300805 7.744424 7.714493 18 C 5.739145 7.616698 1.376340 6.843815 7.043548 19 C 8.880920 11.094831 6.465147 1.159381 9.991061 20 C 6.218562 8.288062 2.455724 5.377841 7.513915 21 C 7.225882 9.252741 3.729501 4.819497 8.479108 22 C 7.968856 10.078030 4.867716 3.501292 9.177902 23 C 7.829003 10.035723 5.070848 2.586439 9.009762 24 C 6.910352 9.155440 4.228682 3.501696 8.107769 25 C 6.046779 8.245234 2.849258 4.820761 7.315576 26 C 3.623612 4.165872 4.410382 11.311540 4.260289 27 C 4.003148 4.542508 5.168119 11.526005 4.471481 28 C 4.966057 4.962064 6.510769 12.850476 5.126948 29 C 5.553772 5.069204 7.179010 13.910112 5.576073 30 C 5.283336 4.724761 6.658581 13.741115 5.402145 31 C 4.369157 4.260276 5.336465 12.503960 4.764648 32 H 2.094474 2.144663 6.881638 10.889344 1.077422 33 H 3.224400 2.146904 6.089153 12.468750 3.140440 34 H 3.495040 5.414604 1.963201 8.144246 4.741840 35 H 5.064009 5.867498 3.314919 10.914581 6.006623 36 H 7.349143 8.954187 3.340512 7.705569 8.580375 37 H 7.620789 9.509323 4.075694 5.620147 8.854005 38 H 8.837851 10.897250 5.825662 3.482905 10.014704 39 H 7.089079 9.347728 4.861877 3.484181 8.221074 40 H 5.505747 7.691311 2.492032 5.632210 6.768769 41 H 3.955913 4.916818 4.920312 10.751145 4.542626 42 H 6.465227 5.755105 8.247495 14.918037 6.342044 43 H 6.038576 5.194203 7.413560 14.630739 6.060891 44 H 3.283481 3.900036 3.763852 10.634504 4.106971 45 H 2.617361 4.195219 2.695287 8.931447 3.813702 46 H 5.622707 7.073836 2.924807 9.531979 6.710785 47 H 6.652380 7.841616 3.442804 10.485830 7.718586 48 H 5.881080 6.795666 4.132933 11.228232 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477758 17 C 7.054476 4.644397 4.772414 3.903911 4.683088 18 C 6.703017 4.263464 4.238713 3.656581 4.326138 19 C 10.730451 8.836439 8.881915 8.881634 9.192090 20 C 7.544264 5.242707 5.250234 4.912800 5.438260 21 C 8.530564 6.309407 6.508916 6.131031 6.725373 22 C 9.484761 7.380775 7.568025 7.321329 7.829558 23 C 9.563915 7.548925 7.585638 7.508452 7.869277 24 C 8.698758 6.687552 6.542284 6.558380 6.808773 25 C 7.652981 5.487363 5.288078 5.200206 5.508581 26 C 3.288776 2.527655 1.516856 2.516161 3.004353 27 C 4.020728 3.635617 2.525752 3.555135 3.568258 28 C 4.601406 4.770869 3.793463 4.696253 4.572380 29 C 4.613949 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406651 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701119 4.708872 5.897299 34 H 4.702442 2.635691 1.919558 2.480671 3.010675 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919294 5.584667 5.822181 4.936931 5.688750 37 H 8.706225 6.488280 6.815120 6.306689 7.009527 38 H 10.310778 8.253298 8.534851 8.253690 8.805582 39 H 9.002573 7.132230 6.871189 7.025578 7.144439 40 H 7.110950 4.981142 4.553605 4.566512 4.736981 41 H 4.528522 3.894212 2.722211 3.780573 3.654793 42 H 5.437334 6.153093 5.413544 6.115784 6.037551 43 H 4.438197 5.042316 4.676273 5.095197 5.453678 44 H 2.639865 1.086321 2.183122 2.664023 4.134655 45 H 3.272775 1.087361 2.157213 2.846150 4.212737 46 H 6.182659 4.174695 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818006 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446765 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188266 6.530936 10.535838 7.363984 28 C 6.071711 8.467164 7.875492 11.878818 8.740170 29 C 6.522820 8.911505 8.508112 12.900154 9.518451 30 C 5.828942 8.134681 7.910538 12.683254 9.047373 31 C 4.499867 6.781640 6.560178 11.427223 7.714895 32 H 7.058347 8.499313 7.730604 10.101937 8.036076 33 H 5.474575 7.183822 7.018314 11.441264 8.011380 34 H 2.471882 4.215833 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721930 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580454 2.144324 41 H 4.848315 7.103291 6.269610 9.803093 6.921673 42 H 7.580029 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683998 8.601409 13.555844 9.809055 44 H 3.044837 4.662681 4.599779 9.536085 5.744270 45 H 2.631269 3.929359 3.454793 7.854782 4.314317 46 H 2.745178 4.782779 4.140795 8.473190 5.014644 47 H 2.699151 4.526658 4.395808 9.381785 5.560730 48 H 3.427843 5.713709 5.375100 10.150640 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054207 9.000452 7.886277 6.675578 27 C 8.707183 9.619727 9.370674 8.140695 7.048275 28 C 10.084158 11.001230 10.734286 9.485972 8.414384 29 C 10.820545 11.834391 11.695282 10.506547 9.357651 30 C 10.279452 11.387146 11.408391 10.317636 9.086633 31 C 8.923397 10.050457 10.127077 9.085940 7.826834 32 H 8.961936 9.525567 9.241067 8.344347 7.703730 33 H 8.978488 10.028907 10.215446 9.381282 8.253506 34 H 5.150177 6.028428 5.845082 4.704535 3.519385 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088083 8.706858 7.420459 6.425484 42 H 11.895126 12.900318 12.735457 11.527315 10.398114 43 H 10.990083 12.147998 12.254046 11.213275 9.952431 44 H 6.707666 7.877606 8.207154 7.446416 6.198558 45 H 5.309626 6.355457 6.568355 5.797426 4.631597 46 H 6.363193 7.338797 7.212703 6.061488 4.841795 47 H 6.749456 7.894707 8.044350 7.084324 5.783778 48 H 7.780925 8.868494 8.852811 7.736623 6.467078 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140970 5.140133 5.716568 6.264154 6.259554 33 H 3.391189 4.303497 4.732755 4.444633 3.555360 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038498 36 H 7.235022 8.256936 9.529088 9.938329 9.113067 37 H 8.325889 9.154311 10.513625 11.135344 10.472025 38 H 10.034659 10.647008 12.029411 12.830492 12.335098 39 H 8.102676 8.174860 9.471869 10.586616 10.537738 40 H 5.847128 6.099549 7.447751 8.446305 8.271506 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668931 6.124809 5.451845 46 H 3.360044 3.611983 4.716918 5.485406 5.324398 47 H 3.996065 4.611343 5.522888 5.913111 5.448198 48 H 2.664159 3.039035 3.795497 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720946 0.000000 33 H 2.930129 4.152623 0.000000 34 H 4.416303 5.385348 5.244191 0.000000 35 H 2.803854 7.005388 4.399700 3.489749 0.000000 36 H 7.763246 9.346503 8.018283 5.252150 5.199634 37 H 9.097910 9.409842 9.050662 5.697520 6.828507 38 H 10.983878 10.346121 10.833155 7.058314 8.936544 39 H 9.378751 8.349661 9.753970 4.965075 8.038299 40 H 7.068457 7.169825 7.725706 2.692945 5.585119 41 H 3.358287 5.065738 5.002509 3.154101 4.414044 42 H 3.376724 6.948113 5.218362 6.904249 5.946840 43 H 2.129348 6.938546 3.783343 6.532513 4.530010 44 H 2.971427 5.153165 2.542292 3.533479 2.451455 45 H 4.131068 4.681265 3.705989 2.394665 3.255357 46 H 4.353229 7.438350 6.390431 2.554054 3.054014 47 H 4.500979 8.580174 6.691430 3.838813 2.508830 48 H 3.199622 7.596618 5.773574 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845173 10.139069 7.350628 5.424786 42 H 10.993527 12.213363 13.901188 11.568686 9.467835 43 H 9.609600 11.098053 13.062253 11.487153 9.183560 44 H 5.522789 6.718520 8.684809 7.984397 5.778430 45 H 4.826088 5.501527 7.205773 6.319715 4.273469 46 H 5.800389 6.802817 8.359024 6.286870 3.970160 47 H 5.429814 6.937260 8.818642 7.498672 5.131807 48 H 6.718286 8.072716 9.857304 7.990336 5.624783 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714969 0.000000 45 H 4.478133 7.181695 6.118548 1.767180 0.000000 46 H 3.372016 6.437113 6.187961 4.651480 4.331313 47 H 4.720724 6.816599 6.074778 4.767091 4.906076 48 H 3.316143 5.104180 4.705439 4.427652 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972241456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573735349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000076 0.000005417 0.000002040 2 9 0.000002808 0.000004143 0.000001927 3 9 -0.000002514 -0.000002224 -0.000001193 4 8 -0.000001011 -0.000001278 -0.000000608 5 7 0.000004474 -0.000001189 0.000000117 6 7 0.000004418 -0.000003578 -0.000000748 7 7 0.000007108 -0.000002949 -0.000000155 8 7 -0.000001424 0.000001184 0.000000310 9 7 -0.000003555 -0.000007239 -0.000003196 10 6 0.000005958 -0.000004420 -0.000000950 11 6 0.000006149 -0.000000878 0.000000503 12 6 0.000002963 0.000000537 0.000000598 13 6 0.000000282 0.000000830 0.000000315 14 6 -0.000001063 0.000003040 0.000001010 15 6 -0.000003830 0.000003255 0.000000721 16 6 -0.000000877 0.000003024 0.000001006 17 6 -0.000000202 0.000003775 0.000001390 18 6 -0.000001091 0.000001570 0.000000519 19 6 -0.000003113 -0.000005750 -0.000002558 20 6 -0.000001624 -0.000000265 -0.000000355 21 6 -0.000000862 -0.000000119 -0.000000183 22 6 -0.000001410 -0.000001875 -0.000000899 23 6 -0.000002659 -0.000003870 -0.000001815 24 6 -0.000003342 -0.000004084 -0.000002019 25 6 -0.000002847 -0.000002295 -0.000001223 26 6 0.000000150 0.000000899 0.000000330 27 6 -0.000001187 -0.000000747 -0.000000413 28 6 -0.000001273 -0.000000594 -0.000000389 29 6 0.000000014 0.000001074 0.000000402 30 6 0.000001370 0.000002685 0.000001231 31 6 0.000001465 0.000002519 0.000001158 32 1 0.000006293 -0.000006393 -0.000001585 33 1 0.000006576 0.000000868 0.000001207 34 1 -0.000001259 -0.000001126 -0.000000595 35 1 -0.000000100 0.000004567 0.000001719 36 1 0.000000068 0.000004576 0.000001738 37 1 0.000000084 0.000001409 0.000000547 38 1 -0.000000834 -0.000001742 -0.000000776 39 1 -0.000004277 -0.000005637 -0.000002699 40 1 -0.000003378 -0.000002442 -0.000001369 41 1 -0.000002145 -0.000002112 -0.000001084 42 1 -0.000000092 0.000001120 0.000000416 43 1 0.000002372 0.000004064 0.000001845 44 1 0.000003927 0.000002230 0.000001364 45 1 0.000002986 0.000000062 0.000000416 46 1 -0.000004809 0.000001722 0.000000014 47 1 -0.000004754 0.000004843 0.000001207 48 1 -0.000004011 0.000003396 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007239 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000014 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 56 DE= 4.55D-11 DEPred=-3.00D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00232 0.00282 0.00346 0.00679 Eigenvalues --- 0.00847 0.01137 0.01344 0.01686 0.01781 Eigenvalues --- 0.01830 0.01892 0.01947 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02250 0.02257 0.02274 0.02276 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02326 0.02569 Eigenvalues --- 0.02580 0.02675 0.03463 0.03825 0.04722 Eigenvalues --- 0.04832 0.04972 0.05380 0.05448 0.05603 Eigenvalues --- 0.05697 0.05927 0.06007 0.06534 0.06903 Eigenvalues --- 0.07521 0.08246 0.08471 0.09619 0.12752 Eigenvalues --- 0.15191 0.15531 0.15772 0.15897 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16039 0.16080 0.16150 0.16531 0.17109 Eigenvalues --- 0.19177 0.19440 0.20769 0.22058 0.22260 Eigenvalues --- 0.22818 0.22913 0.23105 0.23617 0.24029 Eigenvalues --- 0.24292 0.24623 0.24878 0.24989 0.25034 Eigenvalues --- 0.25210 0.25689 0.25802 0.26358 0.26526 Eigenvalues --- 0.29498 0.30006 0.30498 0.31393 0.32658 Eigenvalues --- 0.33709 0.34198 0.34832 0.34959 0.35005 Eigenvalues --- 0.35085 0.35156 0.35379 0.35845 0.35949 Eigenvalues --- 0.35983 0.35998 0.36035 0.36084 0.36181 Eigenvalues --- 0.36395 0.36489 0.36599 0.37079 0.38509 Eigenvalues --- 0.39234 0.40263 0.41590 0.42350 0.42923 Eigenvalues --- 0.43247 0.43921 0.46107 0.46396 0.46827 Eigenvalues --- 0.47172 0.47411 0.47618 0.48029 0.48349 Eigenvalues --- 0.48841 0.49389 0.50426 0.52247 0.52759 Eigenvalues --- 0.53480 0.53840 0.54556 0.55827 0.60170 Eigenvalues --- 0.63564 0.67441 1.29111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.07336370D-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= 2.13417132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 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2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00000 0.00000 3.13298 D3 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24163 -0.00000 0.00000 -0.00000 -0.00000 1.24163 D6 -0.85335 0.00000 0.00000 -0.00000 -0.00000 -0.85335 D7 -2.93645 0.00000 0.00000 -0.00000 -0.00000 -2.93645 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.666803D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102890 6.706427 2 9 0 -1.699284 11.030184 3.033307 3 9 0 2.320451 9.171567 -0.074978 4 8 0 1.177588 8.315613 4.491150 5 7 0 1.079822 11.286295 4.981162 6 7 0 2.364986 11.070299 5.328392 7 7 0 2.159971 13.023998 4.212448 8 7 0 -0.480229 7.326214 6.511738 9 7 0 3.576359 4.014573 12.029172 10 6 0 2.968581 12.139618 4.846980 11 6 0 0.978598 12.447414 4.314601 12 6 0 0.046875 10.313648 5.240527 13 6 0 0.063547 9.133608 4.239016 14 6 0 -1.257823 8.318813 4.395544 15 6 0 -1.261707 7.089061 3.486860 16 6 0 -1.427502 7.895020 5.824001 17 6 0 -2.170436 7.374860 8.072038 18 6 0 -0.877055 7.027934 7.795431 19 6 0 2.820366 4.524931 11.313511 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208765 6.272166 10.078875 22 6 0 0.686835 5.661155 10.934429 23 6 0 1.889663 5.153217 10.432860 24 6 0 2.180737 5.263785 9.070526 25 6 0 1.275237 5.874534 8.223241 26 6 0 0.192239 9.629927 2.811446 27 6 0 1.221028 9.172608 1.994436 28 6 0 1.316985 9.629088 0.693067 29 6 0 0.422674 10.534034 0.153054 30 6 0 -0.605853 11.000343 0.960009 31 6 0 -0.699051 10.542214 2.258820 32 1 0 4.029051 12.289123 4.964829 33 1 0 0.039467 12.822855 3.943739 34 1 0 0.993772 7.855475 5.327943 35 1 0 -2.085063 8.974363 4.124942 36 1 0 -2.727310 7.232110 8.981716 37 1 0 -1.126460 6.675105 10.482848 38 1 0 0.465422 5.580156 11.988539 39 1 0 3.109641 4.870309 8.684115 40 1 0 1.494050 5.954943 7.169054 41 1 0 1.937976 8.466349 2.381137 42 1 0 0.532962 10.865633 -0.868448 43 1 0 -1.330833 11.713239 0.596390 44 1 0 -0.907606 10.831383 5.208781 45 1 0 0.198756 9.920690 6.242959 46 1 0 -0.410904 6.452186 3.721440 47 1 0 -2.176927 6.517081 3.627398 48 1 0 -1.196963 7.386874 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848549 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382283 3.403404 5.619233 3.012411 0.000000 6 N 6.200823 4.667688 5.727440 3.114351 1.348655 7 N 7.487668 4.501057 5.766195 4.817846 2.185693 8 N 2.551119 5.225416 7.391479 2.794645 4.523125 9 N 9.328489 12.568882 13.216744 9.004156 10.430009 10 C 7.363527 5.129251 5.784036 4.237604 2.076915 11 C 6.297470 3.289575 5.639162 4.140356 1.342665 12 C 3.966703 2.904189 5.893054 2.414999 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789370 2.437289 3.822758 15 C 3.753058 3.991195 5.464007 2.909156 5.033137 16 C 1.731274 4.206078 7.104553 2.956329 4.300906 17 C 1.711941 6.242771 9.474708 4.991697 5.951220 18 C 2.538429 6.274703 8.761424 4.098530 5.466546 19 C 8.171746 11.458940 12.310110 7.975750 9.425718 20 C 3.975516 7.546840 9.489557 4.772253 6.241997 21 C 4.688369 8.631361 10.858369 6.109035 7.265578 22 C 6.059778 9.846205 11.670421 6.985902 8.199879 23 C 6.749153 10.108049 11.258213 6.768435 8.245696 24 C 6.283956 9.206190 9.946382 5.593804 7.362441 25 C 4.971843 7.897082 8.990179 4.460594 6.311609 26 C 5.203818 2.363852 3.615359 2.349414 2.870370 27 C 6.352173 3.613594 2.343332 2.640059 3.661713 28 C 7.502884 4.066654 1.343935 4.021204 4.603297 29 C 7.740381 3.611749 2.347312 4.930554 4.930352 30 C 6.833070 2.344152 3.602620 4.780941 4.369547 31 C 5.530498 1.355880 4.054957 3.669173 3.336045 32 H 8.282705 6.174911 6.167505 4.913654 3.115106 33 H 6.210096 2.658159 5.889387 4.680834 2.125935 34 H 4.140272 4.753596 5.716969 0.972490 3.449374 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132024 10.548227 6.048751 6.850920 37 H 4.410670 8.648150 11.383374 6.625733 7.509947 38 H 6.753321 10.704435 12.722728 8.012537 9.057640 39 H 7.106748 9.643725 9.790063 5.760546 7.680944 40 H 4.914954 7.284220 7.969040 3.583864 5.777696 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890157 43 H 7.268914 2.557516 4.499190 5.745015 5.021929 44 H 3.696884 2.323566 6.410417 3.345464 2.051494 45 H 3.624442 3.890424 6.706646 2.569673 2.057495 46 H 4.224061 4.805363 5.410002 2.566734 5.213231 47 H 3.538584 4.577028 6.401585 3.903019 5.931652 48 H 4.648406 3.725026 4.678878 3.271171 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849095 6.687460 0.000000 9 N 9.805669 12.011539 7.606902 0.000000 10 C 1.318912 1.355953 6.150981 10.861383 0.000000 11 C 2.201429 1.318532 5.760406 11.720742 2.082834 12 C 2.440057 3.587216 3.289160 9.910666 3.467768 13 C 3.199083 4.419371 2.954256 9.961470 4.224327 14 C 4.643880 5.818385 2.463368 10.008400 5.715316 15 C 5.691607 6.888965 3.133183 10.287393 6.727064 16 C 4.971015 6.463241 1.301480 8.865701 6.188435 17 C 6.461727 8.097013 2.300805 7.744423 7.714494 18 C 5.739149 7.616698 1.376340 6.843815 7.043550 19 C 8.880926 11.094834 6.465147 1.159381 9.991068 20 C 6.218567 8.288063 2.455723 5.377841 7.513919 21 C 7.225881 9.252735 3.729501 4.819497 8.479106 22 C 7.968856 10.078026 4.867715 3.501292 9.177901 23 C 7.829009 10.035725 5.070848 2.586439 9.009768 24 C 6.910363 9.155450 4.228682 3.501696 8.107781 25 C 6.046790 8.245244 2.849258 4.820761 7.315588 26 C 3.623606 4.165873 4.410382 11.311541 4.260285 27 C 4.003140 4.542510 5.168120 11.526007 4.471476 28 C 4.966048 4.962065 6.510771 12.850479 5.126941 29 C 5.553763 5.069202 7.179011 13.910114 5.576064 30 C 5.283328 4.724756 6.658581 13.741116 5.402136 31 C 4.369150 4.260273 5.336464 12.503960 4.764641 32 H 2.094475 2.144663 6.881642 10.889355 1.077422 33 H 3.224400 2.146904 6.089151 12.468747 3.140440 34 H 3.495042 5.414608 1.963203 8.144247 4.741843 35 H 5.064008 5.867496 3.314919 10.914581 6.006621 36 H 7.349146 8.954183 3.340512 7.705568 8.580376 37 H 7.620784 9.509311 4.075693 5.620148 8.853998 38 H 8.837849 10.897241 5.825661 3.482905 10.014700 39 H 7.089094 9.347744 4.861877 3.484181 8.221092 40 H 5.505764 7.691327 2.492033 5.632210 6.768787 41 H 3.955907 4.916823 4.920314 10.751149 4.542624 42 H 6.465217 5.755103 8.247496 14.918039 6.342035 43 H 6.038568 5.194197 7.413559 14.630739 6.060881 44 H 3.283482 3.900035 3.763848 10.634499 4.106971 45 H 2.617362 4.195218 2.695286 8.931444 3.813703 46 H 5.622707 7.073839 2.924807 9.531980 6.710786 47 H 6.652379 7.841616 3.442804 10.485832 7.718586 48 H 5.881076 6.795667 4.132933 11.228232 6.762015 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549943 1.529056 0.000000 16 C 5.365808 2.892056 2.503898 1.499627 2.477758 17 C 7.054471 4.644394 4.772414 3.903911 4.683089 18 C 6.703014 4.263461 4.238713 3.656581 4.326139 19 C 10.730451 8.836437 8.881915 8.881634 9.192090 20 C 7.544262 5.242704 5.250234 4.912800 5.438260 21 C 8.530555 6.309400 6.508913 6.131030 6.725374 22 C 9.484754 7.380769 7.568022 7.321329 7.829560 23 C 9.563914 7.548923 7.585638 7.508452 7.869278 24 C 8.698764 6.687554 6.542286 6.558380 6.808772 25 C 7.652987 5.487365 5.288080 5.200207 5.508580 26 C 3.288779 2.527655 1.516856 2.516161 3.004354 27 C 4.020733 3.635617 2.525752 3.555136 3.568259 28 C 4.601411 4.770869 3.793463 4.696253 4.572381 29 C 4.613952 5.106092 4.334196 5.072474 5.081263 30 C 3.982184 4.384112 3.832061 4.406651 4.702473 31 C 3.266578 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119502 6.636150 7.564202 33 H 1.077247 2.824506 3.701123 4.708872 5.897303 34 H 4.702446 2.635691 1.919558 2.480671 3.010675 35 H 4.635092 2.753793 2.157522 1.089632 2.153933 36 H 7.919287 5.584664 5.822180 4.936931 5.688752 37 H 8.706210 6.488269 6.815115 6.306687 7.009529 38 H 10.310767 8.253290 8.534848 8.253689 8.805584 39 H 9.002584 7.132234 6.871193 7.025579 7.144438 40 H 7.110962 4.981149 4.553611 4.566514 4.736979 41 H 4.528528 3.894212 2.722211 3.780573 3.654794 42 H 5.437336 6.153092 5.413544 6.115785 6.037553 43 H 4.438195 5.042316 4.676272 5.095197 5.453680 44 H 2.639864 1.086321 2.183122 2.664021 4.134654 45 H 3.272775 1.087361 2.157213 2.846151 4.212737 46 H 6.182663 4.174694 2.771825 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818008 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496379 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446765 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188266 6.530936 10.535840 7.363985 28 C 6.071712 8.467164 7.875493 11.878821 8.740171 29 C 6.522820 8.911504 8.508112 12.900156 9.518452 30 C 5.828941 8.134679 7.910537 12.683254 9.047372 31 C 4.499866 6.781638 6.560177 11.427222 7.714894 32 H 7.058349 8.499316 7.730608 10.101948 8.036083 33 H 5.474572 7.183813 7.018309 11.441261 8.011375 34 H 2.471883 4.215834 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718740 2.721929 4.570632 2.155747 38 H 6.851517 5.050514 4.634701 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848316 7.103292 6.269611 9.803096 6.921675 42 H 7.580029 9.971267 9.580130 13.922530 10.586924 43 H 6.474261 8.683996 8.601407 13.555844 9.809054 44 H 3.044834 4.662674 4.599774 9.536080 5.744264 45 H 2.631270 3.929358 3.454791 7.854778 4.314314 46 H 2.745178 4.782780 4.140796 8.473190 5.014644 47 H 2.699152 4.526660 4.395810 9.381787 5.560731 48 H 3.427843 5.713710 5.375100 10.150640 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015665 9.054205 9.000452 7.886280 6.675581 27 C 8.707182 9.619726 9.370676 8.140700 7.048279 28 C 10.084157 11.001230 10.734288 9.485977 8.414388 29 C 10.820543 11.834389 11.695283 10.506551 9.357655 30 C 10.279448 11.387143 11.408391 10.317639 9.086636 31 C 8.923394 10.050453 10.127076 9.085942 7.826836 32 H 8.961937 9.525570 9.241077 8.344363 7.703745 33 H 8.978476 10.028896 10.215442 9.381285 8.253509 34 H 5.150176 6.028427 5.845083 4.704537 3.519389 35 H 6.802329 8.064111 8.377914 7.511608 6.139757 36 H 2.910037 4.235253 5.267262 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088084 8.706861 7.420464 6.425489 42 H 11.895124 12.900317 12.735458 11.527319 10.398117 43 H 10.990079 12.147994 12.254046 11.213277 9.952433 44 H 6.707656 7.877597 8.207148 7.446414 6.198558 45 H 5.309619 6.355450 6.568351 5.797426 4.631598 46 H 6.363195 7.338799 7.212703 6.061487 4.841793 47 H 6.749460 7.894710 8.044352 7.084324 5.783777 48 H 7.780926 8.868495 8.852811 7.736623 6.467077 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140964 5.140126 5.716558 6.264142 6.259543 33 H 3.391196 4.303507 4.732766 4.444642 3.555367 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235021 8.256936 9.529088 9.938328 9.113065 37 H 8.325885 9.154308 10.513622 11.135340 10.472019 38 H 10.034656 10.647007 12.029409 12.830489 12.335094 39 H 8.102681 8.174866 9.471875 10.586622 10.537743 40 H 5.847134 6.099556 7.447758 8.446311 8.271511 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360046 3.611986 4.716922 5.485409 5.324401 47 H 3.996065 4.611344 5.522889 5.913112 5.448199 48 H 2.664160 3.039035 3.795497 4.215039 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720938 0.000000 33 H 2.930134 4.152623 0.000000 34 H 4.416303 5.385351 5.244194 0.000000 35 H 2.803854 7.005387 4.399699 3.489749 0.000000 36 H 7.763244 9.346506 8.018272 5.252151 5.199633 37 H 9.097904 9.409837 9.050644 5.697517 6.828505 38 H 10.983873 10.346120 10.833140 7.058312 8.936542 39 H 9.378756 8.349682 9.753979 4.965079 8.038300 40 H 7.068462 7.169845 7.725716 2.692952 5.585121 41 H 3.358286 5.065734 5.002519 3.154102 4.414043 42 H 3.376724 6.948099 5.218372 6.904250 5.946840 43 H 2.129348 6.938535 3.783347 6.532513 4.530009 44 H 2.971428 5.153165 2.542290 3.533477 2.451455 45 H 4.131067 4.681266 3.705988 2.394664 3.255359 46 H 4.353231 7.438350 6.390436 2.554054 3.054014 47 H 4.500980 8.580173 6.691432 3.838813 2.508830 48 H 3.199624 7.596614 5.773580 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264149 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303702 4.943408 4.291269 0.000000 40 H 4.768310 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845171 10.139068 7.350635 5.424794 42 H 10.993526 12.213359 13.901185 11.568692 9.467841 43 H 9.609597 11.098046 13.062248 11.487158 9.183565 44 H 5.522782 6.718506 8.684798 7.984398 5.778433 45 H 4.826087 5.501516 7.205764 6.319718 4.273476 46 H 5.800390 6.802819 8.359026 6.286868 3.970157 47 H 5.429817 6.937265 8.818646 7.498670 5.131803 48 H 6.718287 8.072717 9.857305 7.990334 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372018 6.437117 6.187963 4.651479 4.331312 47 H 4.720725 6.816600 6.074779 4.767090 4.906077 48 H 3.316142 5.104182 4.705442 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973237716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574731591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000006 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2086 326. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000066 0.000005401 0.000002067 2 9 0.000002786 0.000004141 0.000001947 3 9 -0.000002555 -0.000002210 -0.000001157 4 8 -0.000000974 -0.000001263 -0.000000630 5 7 0.000004551 -0.000001164 0.000000149 6 7 0.000004435 -0.000003551 -0.000000749 7 7 0.000007070 -0.000002928 -0.000000177 8 7 -0.000001389 0.000001190 0.000000258 9 7 -0.000003583 -0.000007214 -0.000003224 10 6 0.000005937 -0.000004507 -0.000000897 11 6 0.000006135 -0.000000873 0.000000446 12 6 0.000003018 0.000000560 0.000000624 13 6 0.000000215 0.000000740 0.000000351 14 6 -0.000001063 0.000003055 0.000000994 15 6 -0.000003843 0.000003259 0.000000716 16 6 -0.000000842 0.000003035 0.000001052 17 6 -0.000000279 0.000003801 0.000001408 18 6 -0.000001074 0.000001598 0.000000453 19 6 -0.000003029 -0.000005808 -0.000002477 20 6 -0.000001606 -0.000000293 -0.000000329 21 6 -0.000000904 -0.000000107 -0.000000184 22 6 -0.000001497 -0.000001868 -0.000000861 23 6 -0.000002639 -0.000003877 -0.000001858 24 6 -0.000003302 -0.000004065 -0.000002073 25 6 -0.000002849 -0.000002275 -0.000001244 26 6 0.000000213 0.000000831 0.000000375 27 6 -0.000001146 -0.000000769 -0.000000457 28 6 -0.000001222 -0.000000619 -0.000000417 29 6 0.000000012 0.000001063 0.000000421 30 6 0.000001357 0.000002713 0.000001184 31 6 0.000001390 0.000002601 0.000001136 32 1 0.000006304 -0.000006396 -0.000001581 33 1 0.000006558 0.000000886 0.000001192 34 1 -0.000001278 -0.000001134 -0.000000587 35 1 -0.000000095 0.000004568 0.000001711 36 1 0.000000063 0.000004571 0.000001731 37 1 0.000000095 0.000001379 0.000000541 38 1 -0.000000837 -0.000001764 -0.000000754 39 1 -0.000004266 -0.000005625 -0.000002686 40 1 -0.000003372 -0.000002428 -0.000001358 41 1 -0.000002152 -0.000002110 -0.000001077 42 1 -0.000000091 0.000001120 0.000000412 43 1 0.000002382 0.000004057 0.000001852 44 1 0.000003885 0.000002257 0.000001368 45 1 0.000002973 0.000000052 0.000000413 46 1 -0.000004796 0.000001716 0.000000018 47 1 -0.000004748 0.000004854 0.000001210 48 1 -0.000004011 0.000003399 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007214 RMS 0.000002680 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 0.000000026 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 57 Trust test= 0.00D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00234 0.00303 0.00349 0.00677 Eigenvalues --- 0.00849 0.01137 0.01345 0.01686 0.01783 Eigenvalues --- 0.01830 0.01891 0.01947 0.02111 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02251 0.02257 0.02274 0.02277 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02326 0.02569 Eigenvalues --- 0.02581 0.02674 0.03464 0.03840 0.04725 Eigenvalues --- 0.04835 0.04967 0.05378 0.05449 0.05602 Eigenvalues --- 0.05698 0.05920 0.06004 0.06541 0.06915 Eigenvalues --- 0.07534 0.08287 0.08482 0.09616 0.12755 Eigenvalues --- 0.15176 0.15560 0.15779 0.15896 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16016 Eigenvalues --- 0.16040 0.16081 0.16149 0.16540 0.17118 Eigenvalues --- 0.19172 0.19445 0.20736 0.22057 0.22248 Eigenvalues --- 0.22841 0.22903 0.23117 0.23621 0.24016 Eigenvalues --- 0.24268 0.24617 0.24877 0.24989 0.25028 Eigenvalues --- 0.25203 0.25674 0.25818 0.26401 0.26533 Eigenvalues --- 0.29530 0.30011 0.30514 0.31380 0.32653 Eigenvalues --- 0.33715 0.34178 0.34838 0.34962 0.35004 Eigenvalues --- 0.35087 0.35171 0.35381 0.35846 0.35949 Eigenvalues --- 0.35983 0.35998 0.36035 0.36087 0.36180 Eigenvalues --- 0.36395 0.36489 0.36598 0.37077 0.38506 Eigenvalues --- 0.39204 0.40265 0.41620 0.42354 0.42919 Eigenvalues --- 0.43245 0.43917 0.46107 0.46387 0.46829 Eigenvalues --- 0.47179 0.47405 0.47619 0.48019 0.48353 Eigenvalues --- 0.48839 0.49389 0.50442 0.52227 0.52759 Eigenvalues --- 0.53470 0.53834 0.54558 0.55804 0.60176 Eigenvalues --- 0.63565 0.67365 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.65617111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93839136D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 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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 0.000029 0.000004 NO Predicted change in Energy=-8.969082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902444 8.102871 6.706423 2 9 0 -1.699277 11.030195 3.033315 3 9 0 2.320433 9.171554 -0.074987 4 8 0 1.177584 8.315606 4.491145 5 7 0 1.079837 11.286288 4.981159 6 7 0 2.365001 11.070283 5.328383 7 7 0 2.159994 13.023984 4.212441 8 7 0 -0.480229 7.326223 6.511742 9 7 0 3.576367 4.014598 12.029182 10 6 0 2.968601 12.139599 4.846969 11 6 0 0.978618 12.447408 4.314599 12 6 0 0.046885 10.313647 5.240528 13 6 0 0.063547 9.133607 4.239016 14 6 0 -1.257827 8.318820 4.395548 15 6 0 -1.261722 7.089070 3.486860 16 6 0 -1.427504 7.895023 5.824004 17 6 0 -2.170446 7.374839 8.072033 18 6 0 -0.877059 7.027929 7.795432 19 6 0 2.820371 4.524951 11.313519 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208789 6.272124 10.078869 22 6 0 0.686813 5.661119 10.934425 23 6 0 1.889666 5.153230 10.432866 24 6 0 2.180762 5.263840 9.070541 25 6 0 1.275259 5.874583 8.223253 26 6 0 0.192236 9.629927 2.811446 27 6 0 1.221019 9.172602 1.994431 28 6 0 1.316974 9.629081 0.693062 29 6 0 0.422666 10.534032 0.153053 30 6 0 -0.605855 11.000348 0.960012 31 6 0 -0.699051 10.542220 2.258823 32 1 0 4.029073 12.289096 4.964813 33 1 0 0.039488 12.822856 3.943742 34 1 0 0.993769 7.855473 5.327941 35 1 0 -2.085065 8.974375 4.124950 36 1 0 -2.727323 7.232079 8.981707 37 1 0 -1.126505 6.675023 10.482835 38 1 0 0.465382 5.580086 11.988528 39 1 0 3.109685 4.870403 8.684137 40 1 0 1.494091 5.955023 7.169072 41 1 0 1.937964 8.466338 2.381129 42 1 0 0.532952 10.865631 -0.868450 43 1 0 -1.330832 11.713249 0.596396 44 1 0 -0.907593 10.831388 5.208785 45 1 0 0.198767 9.920689 6.242959 46 1 0 -0.410920 6.452191 3.721433 47 1 0 -2.176943 6.517094 3.627402 48 1 0 -1.196984 7.386886 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848563 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647509 4.215518 4.784173 0.000000 5 N 5.382308 3.403404 5.619234 3.012411 0.000000 6 N 6.200847 4.667687 5.727439 3.114349 1.348655 7 N 7.487695 4.501057 5.766195 4.817845 2.185693 8 N 2.551119 5.225413 7.391478 2.794644 4.523119 9 N 9.328490 12.568876 13.216749 9.004156 10.429994 10 C 7.363553 5.129250 5.784035 4.237602 2.076915 11 C 6.297497 3.289575 5.639163 4.140356 1.342665 12 C 3.966727 2.904189 5.893054 2.414999 1.442322 13 C 3.993446 2.856275 4.868839 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753044 3.991193 5.464003 2.909156 5.033136 16 C 1.731274 4.206080 7.104551 2.956330 4.300910 17 C 1.711941 6.242780 9.474708 4.991703 5.951241 18 C 2.538429 6.274706 8.761425 4.098534 5.466552 19 C 8.171747 11.458935 12.310114 7.975751 9.425705 20 C 3.975516 7.546840 9.489559 4.772256 6.241997 21 C 4.688368 8.631374 10.858381 6.109051 7.265607 22 C 6.059778 9.846214 11.670433 6.985915 8.199900 23 C 6.749154 10.108046 11.258217 6.768436 8.245686 24 C 6.283958 9.206175 9.946376 5.593791 7.362401 25 C 4.971845 7.897067 8.990172 4.460579 6.311570 26 C 5.203825 2.363852 3.615359 2.349413 2.870370 27 C 6.352175 3.613594 2.343332 2.640058 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603297 29 C 7.740385 3.611749 2.347312 4.930554 4.930352 30 C 6.833076 2.344152 3.602621 4.780941 4.369547 31 C 5.530507 1.355880 4.054957 3.669173 3.336045 32 H 8.282730 6.174910 6.167503 4.913651 3.115106 33 H 6.210123 2.658160 5.889389 4.680835 2.125935 34 H 4.140277 4.753596 5.716969 0.972490 3.449371 35 H 2.844579 2.359427 6.089890 3.348575 4.011813 36 H 2.442511 7.132035 10.548228 6.048758 6.850946 37 H 4.410668 8.648176 11.383393 6.625759 7.510003 38 H 6.753320 10.704452 12.722745 8.012556 9.057677 39 H 7.106750 9.643700 9.790049 5.760523 7.680880 40 H 4.914958 7.284193 7.969022 3.583828 5.777626 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764330 4.498188 2.587387 5.970213 5.890158 43 H 7.268922 2.557516 4.499190 5.745015 5.021929 44 H 3.696912 2.323565 6.410417 3.345464 2.051494 45 H 3.624468 3.890423 6.706647 2.569674 2.057495 46 H 4.224050 4.805361 5.409993 2.566733 5.213229 47 H 3.538560 4.577029 6.401581 3.903019 5.931652 48 H 4.648393 3.725023 4.678876 3.271174 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849088 6.687454 0.000000 9 N 9.805652 12.011519 7.606903 0.000000 10 C 1.318912 1.355953 6.150974 10.861363 0.000000 11 C 2.201429 1.318532 5.760400 11.720725 2.082834 12 C 2.440057 3.587216 3.289155 9.910656 3.467768 13 C 3.199082 4.419370 2.954253 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691606 6.888963 3.133190 10.287407 6.727062 16 C 4.971017 6.463244 1.301480 8.865702 6.188438 17 C 6.461749 8.097036 2.300805 7.744424 7.714517 18 C 5.739156 7.616705 1.376340 6.843816 7.043557 19 C 8.880911 11.094817 6.465148 1.159381 9.991051 20 C 6.218567 8.288063 2.455724 5.377842 7.513919 21 C 7.225914 9.252768 3.729503 4.819497 8.479141 22 C 7.968881 10.078051 4.867718 3.501293 9.177928 23 C 7.828998 10.035713 5.070849 2.586439 9.009756 24 C 6.910316 9.155403 4.228681 3.501697 8.107731 25 C 6.046744 8.245199 2.849257 4.820761 7.315540 26 C 3.623605 4.165872 4.410381 11.311540 4.260283 27 C 4.003139 4.542509 5.168119 11.526009 4.471475 28 C 4.966047 4.962064 6.510770 12.850482 5.126940 29 C 5.553762 5.069202 7.179010 13.910115 5.576063 30 C 5.283327 4.724756 6.658580 13.741114 5.402135 31 C 4.369149 4.260272 5.336463 12.503958 4.764640 32 H 2.094474 2.144663 6.881635 10.889333 1.077422 33 H 3.224400 2.146904 6.089146 12.468731 3.140440 34 H 3.495037 5.414603 1.963202 8.144247 4.741838 35 H 5.064007 5.867497 3.314918 10.914582 6.006621 36 H 7.349174 8.954213 3.340512 7.705570 8.580405 37 H 7.620847 9.509376 4.075698 5.620147 8.854065 38 H 8.837893 10.897287 5.825664 3.482906 10.014748 39 H 7.089016 9.347666 4.861876 3.484182 8.221008 40 H 5.505680 7.691249 2.492029 5.632210 6.768702 41 H 3.955906 4.916822 4.920313 10.751153 4.542623 42 H 6.465216 5.755103 8.247495 14.918041 6.342034 43 H 6.038567 5.194197 7.413558 14.630736 6.060880 44 H 3.283482 3.900035 3.763844 10.634489 4.106971 45 H 2.617363 4.195219 2.695280 8.931432 3.813703 46 H 5.622704 7.073836 2.924818 9.532000 6.710782 47 H 6.652378 7.841615 3.442811 10.485846 7.718584 48 H 5.881075 6.795665 4.132941 11.228249 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696113 2.528952 1.560259 0.000000 15 C 5.866520 3.896883 2.549942 1.529056 0.000000 16 C 5.365812 2.892060 2.503899 1.499627 2.477757 17 C 7.054493 4.644413 4.772421 3.903910 4.683081 18 C 6.703021 4.263467 4.238716 3.656582 4.326140 19 C 10.730436 8.836428 8.881913 8.881637 9.192104 20 C 7.544262 5.242704 5.250235 4.912801 5.438266 21 C 8.530585 6.309423 6.508927 6.131035 6.725373 22 C 9.484775 7.380785 7.568033 7.321333 7.829562 23 C 9.563903 7.548916 7.585637 7.508455 7.869289 24 C 8.698723 6.687524 6.542272 6.558381 6.808792 25 C 7.652948 5.487335 5.288065 5.200207 5.508599 26 C 3.288779 2.527655 1.516856 2.516160 3.004352 27 C 4.020733 3.635618 2.525752 3.555134 3.568255 28 C 4.601411 4.770870 3.793463 4.696252 4.572377 29 C 4.613952 5.106092 4.334196 5.072473 5.081259 30 C 3.982184 4.384112 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119501 6.636148 7.564200 33 H 1.077247 2.824506 3.701124 4.708874 5.897303 34 H 4.702442 2.635688 1.919557 2.480672 3.010679 35 H 4.635092 2.753793 2.157521 1.089632 2.153933 36 H 7.919315 5.584686 5.822188 4.936930 5.688741 37 H 8.706269 6.488314 6.815140 6.306693 7.009520 38 H 10.310806 8.253318 8.534865 8.253694 8.805582 39 H 9.002518 7.132188 6.871170 7.025578 7.144464 40 H 7.110893 4.981094 4.553580 4.566512 4.737009 41 H 4.528529 3.894212 2.722211 3.780572 3.654791 42 H 5.437337 6.153093 5.413544 6.115783 6.037549 43 H 4.438196 5.042316 4.676273 5.095197 5.453677 44 H 2.639864 1.086321 2.183123 2.664023 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212739 46 H 6.182660 4.174695 2.771823 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818007 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195536 4.257385 1.427058 2.791404 24 C 5.521115 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192048 5.723103 10.259295 6.735350 27 C 4.828302 7.188270 6.530938 10.535842 7.363987 28 C 6.071711 8.467166 7.875495 11.878823 8.740173 29 C 6.522820 8.911508 8.508114 12.900157 9.518453 30 C 5.828942 8.134685 7.910539 12.683253 9.047374 31 C 4.499867 6.781645 6.560180 11.427221 7.714895 32 H 7.058351 8.499339 7.730615 10.101929 8.036083 33 H 5.474577 7.183835 7.018315 11.441248 8.011375 34 H 2.471884 4.215840 3.205205 7.089146 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718735 2.721930 4.570632 2.155747 38 H 6.851520 5.050511 4.634702 2.667381 3.396670 39 H 6.157498 5.875939 4.619399 2.667713 3.397195 40 H 3.756132 4.032374 2.676902 4.580454 2.144324 41 H 4.848315 7.103294 6.269613 9.803100 6.921677 42 H 7.580029 9.971269 9.580132 13.922531 10.586926 43 H 6.474263 8.684002 8.601410 13.555842 9.809055 44 H 3.044839 4.662694 4.599780 9.536071 5.744264 45 H 2.631274 3.929380 3.454798 7.854768 4.314314 46 H 2.745179 4.782774 4.140800 8.473209 5.014654 47 H 2.699149 4.526645 4.395807 9.381800 5.560735 48 H 3.427842 5.713702 5.375102 10.150655 6.475179 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000452 7.886268 6.675568 27 C 8.707195 9.619738 9.370679 8.140691 7.048268 28 C 10.084169 11.001242 10.734291 9.485968 8.414379 29 C 10.820555 11.834400 11.695285 10.506542 9.357645 30 C 10.279461 11.387153 11.408391 10.317627 9.086624 31 C 8.923407 10.050464 10.127075 9.085929 7.826823 32 H 8.961975 9.525599 9.241063 8.344307 7.703694 33 H 8.978503 10.028915 10.215432 9.381249 8.253475 34 H 5.150190 6.028438 5.845084 4.704526 3.519374 35 H 6.802332 8.064113 8.377914 7.511606 6.139754 36 H 2.910033 4.235251 5.267264 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287238 9.088096 8.706864 7.420456 6.425479 42 H 11.895136 12.900328 12.735460 11.527310 10.398108 43 H 10.990091 12.148004 12.254044 11.213264 9.952421 44 H 6.707677 7.877612 8.207142 7.446388 6.198531 45 H 5.309645 6.355468 6.568343 5.797393 4.631563 46 H 6.363197 7.338805 7.212720 6.061514 4.841819 47 H 6.749449 7.894705 8.044363 7.084349 5.783802 48 H 7.780927 8.868499 8.852824 7.736643 6.467095 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140962 5.140123 5.716556 6.264140 6.259541 33 H 3.391198 4.303508 4.732768 4.444644 3.555369 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235028 8.256940 9.529091 9.938332 9.113071 37 H 8.325909 9.154330 10.513643 11.135362 10.472043 38 H 10.034674 10.647024 12.029427 12.830506 12.335111 39 H 8.102660 8.174848 9.471858 10.586603 10.537722 40 H 5.847107 6.099532 7.447737 8.446290 8.271488 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236261 4.262823 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360042 3.611979 4.716913 5.485401 5.324395 47 H 3.996064 4.611341 5.522886 5.913110 5.448198 48 H 2.664159 3.039034 3.795495 4.215035 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720936 0.000000 33 H 2.930136 4.152623 0.000000 34 H 4.416303 5.385345 5.244193 0.000000 35 H 2.803854 7.005386 4.399701 3.489750 0.000000 36 H 7.763252 9.346537 8.018299 5.252157 5.199633 37 H 9.097928 9.409908 9.050698 5.697540 6.828511 38 H 10.983890 10.346173 10.833175 7.058329 8.936546 39 H 9.378733 8.349590 9.753921 4.965057 8.038296 40 H 7.068437 7.169754 7.725656 2.692916 5.585117 41 H 3.358287 5.065732 5.002521 3.154102 4.414043 42 H 3.376724 6.948098 5.218374 6.904250 5.946840 43 H 2.129348 6.938534 3.783349 6.532513 4.530010 44 H 2.971428 5.153165 2.542290 3.533476 2.451456 45 H 4.131067 4.681267 3.705988 2.394662 3.255359 46 H 4.353226 7.438346 6.390435 2.554059 3.054014 47 H 4.500979 8.580170 6.691433 3.838816 2.508830 48 H 3.199621 7.596612 5.773579 3.653535 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264137 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176547 8.845192 10.139086 7.350618 5.424770 42 H 10.993529 12.213380 13.901203 11.568675 9.467821 43 H 9.609605 11.098070 13.062265 11.487136 9.183542 44 H 5.522806 6.718549 8.684824 7.984357 5.778387 45 H 4.826112 5.501567 7.205795 6.319667 4.273413 46 H 5.800382 6.802813 8.359027 6.286903 3.970196 47 H 5.429798 6.937242 8.818634 7.498707 5.131846 48 H 6.718277 8.072712 9.857306 7.990361 5.624808 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245728 4.714970 0.000000 45 H 4.478133 7.181694 6.118547 1.767179 0.000000 46 H 3.372011 6.437109 6.187958 4.651480 4.331315 47 H 4.720721 6.816597 6.074779 4.767091 4.906078 48 H 3.316143 5.104177 4.705437 4.427652 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5970577766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572071685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000012 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2397 2136. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000203 0.000005408 0.000002065 2 9 0.000002771 0.000004169 0.000001946 3 9 -0.000002571 -0.000002187 -0.000001158 4 8 -0.000001060 -0.000001244 -0.000000525 5 7 0.000004517 -0.000001238 0.000000142 6 7 0.000004468 -0.000003545 -0.000000727 7 7 0.000007037 -0.000002958 -0.000000149 8 7 -0.000001377 0.000001228 0.000000120 9 7 -0.000003546 -0.000007244 -0.000003188 10 6 0.000005924 -0.000004518 -0.000000938 11 6 0.000006214 -0.000000734 0.000000454 12 6 0.000002979 0.000000482 0.000000575 13 6 0.000000320 0.000000782 0.000000315 14 6 -0.000001072 0.000003040 0.000001088 15 6 -0.000003841 0.000003284 0.000000765 16 6 -0.000000978 0.000002969 0.000000963 17 6 -0.000000394 0.000003856 0.000001407 18 6 -0.000001165 0.000001567 0.000000496 19 6 -0.000003412 -0.000005558 -0.000002830 20 6 -0.000001553 -0.000000293 -0.000000270 21 6 -0.000000869 -0.000000152 -0.000000039 22 6 -0.000001141 -0.000001955 -0.000001001 23 6 -0.000002561 -0.000003932 -0.000001737 24 6 -0.000003421 -0.000004138 -0.000001746 25 6 -0.000002674 -0.000002377 -0.000001241 26 6 0.000000206 0.000000860 0.000000331 27 6 -0.000001142 -0.000000763 -0.000000462 28 6 -0.000001210 -0.000000648 -0.000000390 29 6 0.000000018 0.000001087 0.000000395 30 6 0.000001373 0.000002695 0.000001177 31 6 0.000001415 0.000002552 0.000001150 32 1 0.000006287 -0.000006375 -0.000001581 33 1 0.000006552 0.000000847 0.000001200 34 1 -0.000001246 -0.000001103 -0.000000639 35 1 -0.000000089 0.000004571 0.000001717 36 1 0.000000096 0.000004567 0.000001757 37 1 0.000000078 0.000001469 0.000000543 38 1 -0.000000835 -0.000001705 -0.000000801 39 1 -0.000004333 -0.000005638 -0.000002709 40 1 -0.000003414 -0.000002452 -0.000001400 41 1 -0.000002157 -0.000002085 -0.000001076 42 1 -0.000000086 0.000001120 0.000000415 43 1 0.000002366 0.000004063 0.000001854 44 1 0.000003878 0.000002242 0.000001357 45 1 0.000003004 0.000000046 0.000000420 46 1 -0.000004812 0.000001712 0.000000008 47 1 -0.000004748 0.000004840 0.000001199 48 1 -0.000004000 0.000003386 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007244 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000061 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 58 DE= -2.09D-11 DEPred=-8.97D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00235 0.00289 0.00359 0.00684 Eigenvalues --- 0.00846 0.01133 0.01342 0.01687 0.01782 Eigenvalues --- 0.01831 0.01891 0.01948 0.02111 0.02125 Eigenvalues --- 0.02184 0.02193 0.02230 0.02238 0.02241 Eigenvalues --- 0.02251 0.02258 0.02274 0.02278 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02326 0.02556 Eigenvalues --- 0.02581 0.02679 0.03463 0.03830 0.04724 Eigenvalues --- 0.04838 0.04973 0.05378 0.05448 0.05601 Eigenvalues --- 0.05697 0.05912 0.06006 0.06536 0.06927 Eigenvalues --- 0.07530 0.08262 0.08472 0.09616 0.12751 Eigenvalues --- 0.15130 0.15540 0.15766 0.15897 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16038 0.16080 0.16151 0.16539 0.17121 Eigenvalues --- 0.19199 0.19441 0.20710 0.22058 0.22264 Eigenvalues --- 0.22848 0.22915 0.23123 0.23619 0.24029 Eigenvalues --- 0.24284 0.24620 0.24878 0.24990 0.25035 Eigenvalues --- 0.25213 0.25676 0.25808 0.26376 0.26528 Eigenvalues --- 0.29510 0.30004 0.30497 0.31392 0.32631 Eigenvalues --- 0.33704 0.34186 0.34837 0.34962 0.35004 Eigenvalues --- 0.35085 0.35161 0.35381 0.35845 0.35949 Eigenvalues --- 0.35983 0.35998 0.36034 0.36085 0.36182 Eigenvalues --- 0.36394 0.36490 0.36598 0.37054 0.38515 Eigenvalues --- 0.39191 0.40232 0.41608 0.42375 0.42927 Eigenvalues --- 0.43252 0.43927 0.46111 0.46392 0.46838 Eigenvalues --- 0.47140 0.47386 0.47617 0.48032 0.48350 Eigenvalues --- 0.48838 0.49391 0.50448 0.52231 0.52791 Eigenvalues --- 0.53456 0.53828 0.54550 0.55818 0.60177 Eigenvalues --- 0.63580 0.67412 1.29154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.81096414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09783819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 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2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 -0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 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0.00000 0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.861048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902426 8.102902 6.706428 2 9 0 -1.699288 11.030173 3.033304 3 9 0 2.320470 9.171584 -0.074968 4 8 0 1.177591 8.315613 4.491153 5 7 0 1.079809 11.286299 4.981163 6 7 0 2.364976 11.070308 5.328386 7 7 0 2.159943 13.024014 4.212457 8 7 0 -0.480228 7.326205 6.511734 9 7 0 3.576352 4.014555 12.029167 10 6 0 2.968562 12.139635 4.846979 11 6 0 0.978574 12.447422 4.314611 12 6 0 0.046869 10.313644 5.240527 13 6 0 0.063549 9.133604 4.239016 14 6 0 -1.257820 8.318805 4.395540 15 6 0 -1.261696 7.089052 3.486857 16 6 0 -1.427500 7.895014 5.823997 17 6 0 -2.170429 7.374874 8.072041 18 6 0 -0.877052 7.027936 7.795430 19 6 0 2.820360 4.524917 11.313506 20 6 0 0.069209 6.385526 8.712601 21 6 0 -0.208741 6.272210 10.078882 22 6 0 0.686856 5.661195 10.934435 23 6 0 1.889660 5.153207 10.432856 24 6 0 2.180713 5.263732 9.070515 25 6 0 1.275215 5.874486 8.223230 26 6 0 0.192243 9.629926 2.811447 27 6 0 1.221039 9.172615 1.994440 28 6 0 1.316999 9.629097 0.693073 29 6 0 0.422684 10.534039 0.153058 30 6 0 -0.605848 11.000342 0.960009 31 6 0 -0.699049 10.542210 2.258819 32 1 0 4.029032 12.289146 4.964823 33 1 0 0.039439 12.822858 3.943754 34 1 0 0.993775 7.855475 5.327946 35 1 0 -2.085061 8.974353 4.124935 36 1 0 -2.727300 7.232131 8.981722 37 1 0 -1.126416 6.675188 10.482860 38 1 0 0.465462 5.580230 11.988551 39 1 0 3.109598 4.870218 8.684097 40 1 0 1.494010 5.954861 7.169037 41 1 0 1.937989 8.466359 2.381143 42 1 0 0.532975 10.865642 -0.868443 43 1 0 -1.330831 11.713235 0.596389 44 1 0 -0.907616 10.831372 5.208780 45 1 0 0.198751 9.920688 6.242960 46 1 0 -0.410894 6.452179 3.721442 47 1 0 -2.176917 6.517071 3.627390 48 1 0 -1.196947 7.386866 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848536 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647497 4.215518 4.784174 0.000000 5 N 5.382263 3.403401 5.619228 3.012415 0.000000 6 N 6.200809 4.667682 5.727423 3.114352 1.348655 7 N 7.487645 4.501052 5.766194 4.817855 2.185693 8 N 2.551119 5.225414 7.391480 2.794644 4.523130 9 N 9.328488 12.568883 13.216742 9.004155 10.430021 10 C 7.363509 5.129244 5.784022 4.237609 2.076915 11 C 6.297445 3.289573 5.639167 4.140365 1.342665 12 C 3.966685 2.904189 5.893052 2.414999 1.442322 13 C 3.993430 2.856276 4.868840 1.404910 2.493524 14 C 2.844565 3.066284 5.789373 2.437289 3.822758 15 C 3.753068 3.991193 5.464015 2.909155 5.033137 16 C 1.731274 4.206074 7.104555 2.956328 4.300904 17 C 1.711941 6.242760 9.474708 4.991691 5.951203 18 C 2.538428 6.274697 8.761424 4.098526 5.466540 19 C 8.171745 11.458941 12.310108 7.975748 9.425729 20 C 3.975515 7.546837 9.489556 4.772250 6.241996 21 C 4.688370 8.631344 10.858359 6.109020 7.265547 22 C 6.059779 9.846191 11.670411 6.985888 8.199857 23 C 6.749152 10.108049 11.258212 6.768433 8.245704 24 C 6.283955 9.206202 9.946392 5.593817 7.362479 25 C 4.971841 7.897095 8.990190 4.460608 6.311648 26 C 5.203812 2.363853 3.615359 2.349414 2.870368 27 C 6.352171 3.613595 2.343332 2.640059 3.661710 28 C 7.502884 4.066654 1.343935 4.021205 4.603292 29 C 7.740378 3.611749 2.347312 4.930555 4.930346 30 C 6.833064 2.344152 3.602620 4.780941 4.369541 31 C 5.530490 1.355880 4.054957 3.669173 3.336040 32 H 8.282689 6.174903 6.167485 4.913658 3.115106 33 H 6.210066 2.658160 5.889400 4.680843 2.125935 34 H 4.140268 4.753596 5.716970 0.972490 3.449379 35 H 2.844578 2.359423 6.089893 3.348575 4.011811 36 H 2.442513 7.132013 10.548227 6.048745 6.850899 37 H 4.410670 8.648119 11.383355 6.625707 7.509889 38 H 6.753322 10.704414 12.722712 8.012517 9.057601 39 H 7.106746 9.643748 9.790081 5.760570 7.681005 40 H 4.914950 7.284245 7.969062 3.583899 5.777766 41 H 6.501524 4.497581 2.583818 2.247904 3.930475 42 H 8.764325 4.498188 2.587387 5.970213 5.890151 43 H 7.268906 2.557516 4.499190 5.745015 5.021922 44 H 3.696860 2.323567 6.410416 3.345463 2.051494 45 H 3.624424 3.890424 6.706644 2.569673 2.057496 46 H 4.224069 4.805364 5.410014 2.566735 5.213234 47 H 3.538602 4.577024 6.401592 3.903020 5.931652 48 H 4.648416 3.725026 4.678884 3.271168 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849104 6.687466 0.000000 9 N 9.805690 12.011558 7.606901 0.000000 10 C 1.318912 1.355953 6.150989 10.861407 0.000000 11 C 2.201430 1.318531 5.760410 11.720754 2.082834 12 C 2.440058 3.587216 3.289162 9.910671 3.467768 13 C 3.199080 4.419374 2.954256 9.961470 4.224327 14 C 4.643880 5.818386 2.463367 10.008399 5.715316 15 C 5.691606 6.888968 3.133179 10.287385 6.727064 16 C 4.971015 6.463238 1.301480 8.865700 6.188435 17 C 6.461716 8.096993 2.300805 7.744422 7.714480 18 C 5.739149 7.616692 1.376340 6.843814 7.043549 19 C 8.880945 11.094850 6.465146 1.159381 9.991089 20 C 6.218573 8.288064 2.455723 5.377840 7.513924 21 C 7.225855 9.252701 3.729498 4.819497 8.479076 22 C 7.968838 10.078000 4.867713 3.501292 9.177880 23 C 7.829025 10.035738 5.070847 2.586439 9.009785 24 C 6.910413 9.155498 4.228683 3.501696 8.107836 25 C 6.046840 8.245289 2.849261 4.820761 7.315640 26 C 3.623597 4.165874 4.410382 11.311541 4.260278 27 C 4.003127 4.542512 5.168121 11.526006 4.471467 28 C 4.966032 4.962064 6.510772 12.850478 5.126928 29 C 5.553747 5.069197 7.179012 13.910114 5.576049 30 C 5.283314 4.724750 6.658581 13.741116 5.402122 31 C 4.369140 4.260269 5.336464 12.503960 4.764631 32 H 2.094475 2.144663 6.881652 10.889386 1.077422 33 H 3.224400 2.146905 6.089151 12.468755 3.140440 34 H 3.495046 5.414616 1.963203 8.144245 4.741850 35 H 5.064006 5.867493 3.314919 10.914581 6.006618 36 H 7.349132 8.954158 3.340512 7.705565 8.580357 37 H 7.620729 9.509243 4.075688 5.620148 8.853936 38 H 8.837812 10.897194 5.825658 3.482905 10.014658 39 H 7.089173 9.347823 4.861880 3.484181 8.221179 40 H 5.505849 7.691408 2.492037 5.632211 6.768876 41 H 3.955896 4.916827 4.920315 10.751147 4.542618 42 H 6.465200 5.755097 8.247497 14.918039 6.342017 43 H 6.038554 5.194188 7.413559 14.630739 6.060867 44 H 3.283482 3.900033 3.763847 10.634503 4.106971 45 H 2.617366 4.195218 2.695290 8.931449 3.813705 46 H 5.622708 7.073848 2.924800 9.531969 6.710791 47 H 6.652379 7.841617 3.442803 10.485826 7.718586 48 H 5.881070 6.795668 4.132929 11.228223 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560261 0.000000 15 C 5.866525 3.896882 2.549943 1.529055 0.000000 16 C 5.365804 2.892052 2.503896 1.499626 2.477758 17 C 7.054449 4.644378 4.772407 3.903911 4.683097 18 C 6.703006 4.263454 4.238709 3.656581 4.326140 19 C 10.730461 8.836440 8.881915 8.881632 9.192084 20 C 7.544260 5.242700 5.250231 4.912799 5.438259 21 C 8.530521 6.309374 6.508897 6.131027 6.725379 22 C 9.484727 7.380749 7.568009 7.321325 7.829562 23 C 9.563921 7.548925 7.585637 7.508450 7.869272 24 C 8.698803 6.687578 6.542299 6.558381 6.808759 25 C 7.653025 5.487392 5.288094 5.200208 5.508567 26 C 3.288785 2.527654 1.516856 2.516162 3.004357 27 C 4.020740 3.635616 2.525752 3.555138 3.568265 28 C 4.601416 4.770867 3.793463 4.696256 4.572387 29 C 4.613954 5.106090 4.334196 5.072476 5.081269 30 C 3.982184 4.384111 3.832061 4.406651 4.702476 31 C 3.266579 3.082080 2.546941 3.133900 3.707957 32 H 3.122998 4.453790 5.119501 6.636150 7.564202 33 H 1.077247 2.824505 3.701129 4.708872 5.897307 34 H 4.702453 2.635691 1.919558 2.480673 3.010675 35 H 4.635089 2.753793 2.157522 1.089632 2.153933 36 H 7.919261 5.584646 5.822172 4.936932 5.688761 37 H 8.706146 6.488221 6.815087 6.306680 7.009539 38 H 10.310722 8.253257 8.534828 8.253685 8.805590 39 H 9.002649 7.132276 6.871216 7.025582 7.144419 40 H 7.111032 4.981200 4.553641 4.566518 4.736956 41 H 4.528536 3.894210 2.722211 3.780577 3.654800 42 H 5.437338 6.153090 5.413544 6.115786 6.037559 43 H 4.438193 5.042314 4.676272 5.095197 5.453682 44 H 2.639862 1.086321 2.183122 2.664019 4.134652 45 H 3.272773 1.087361 2.157213 2.846153 4.212738 46 H 6.182671 4.174695 2.771827 2.157773 1.088348 47 H 6.752664 4.686299 3.498574 2.163571 1.088366 48 H 5.818012 4.236219 2.805291 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715995 6.598282 5.684436 0.000000 20 C 3.586464 2.530830 1.466050 4.218460 0.000000 21 C 4.714118 3.015211 2.496379 3.708475 1.398863 22 C 5.964648 4.392502 3.763926 2.446765 2.417165 23 C 6.305762 5.195534 4.257384 1.427058 2.791403 24 C 5.521116 4.938249 3.753422 2.446631 2.417638 25 C 4.140473 3.761180 2.479054 3.709261 1.398247 26 C 3.835224 6.192037 5.723097 10.259295 6.735347 27 C 4.828304 7.188265 6.530935 10.535839 7.363984 28 C 6.071713 8.467162 7.875492 11.878819 8.740170 29 C 6.522820 8.911501 8.508110 12.900155 9.518450 30 C 5.828940 8.134674 7.910533 12.683253 9.047370 31 C 4.499864 6.781631 6.560173 11.427222 7.714891 32 H 7.058350 8.499305 7.730610 10.101975 8.036091 33 H 5.474565 7.183787 7.018296 11.441266 8.011369 34 H 2.471883 4.215830 3.205198 7.089144 3.804138 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478523 1.076104 2.207351 6.598693 2.934216 37 H 4.825312 2.718745 2.721928 4.570633 2.155746 38 H 6.851515 5.050517 4.634701 2.667380 3.396670 39 H 6.157501 5.875933 4.619399 2.667712 3.397195 40 H 3.756135 4.032365 2.676900 4.580455 2.144323 41 H 4.848319 7.103292 6.269611 9.803094 6.921674 42 H 7.580029 9.971264 9.580129 13.922529 10.586923 43 H 6.474259 8.683989 8.601403 13.555843 9.809052 44 H 3.044827 4.662654 4.599764 9.536082 5.744258 45 H 2.631268 3.929340 3.454784 7.854783 4.314311 46 H 2.745178 4.782786 4.140795 8.473180 5.014640 47 H 2.699155 4.526675 4.395816 9.381782 5.560734 48 H 3.427843 5.713717 5.375100 10.150631 6.475169 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404319 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015651 9.054193 9.000451 7.886292 6.675594 27 C 8.707170 9.619715 9.370675 8.140710 7.048291 28 C 10.084145 11.001219 10.734287 9.485987 8.414399 29 C 10.820530 11.834377 11.695282 10.506562 9.357666 30 C 10.279433 11.387130 11.408390 10.317650 9.086648 31 C 8.923378 10.050440 10.127075 9.085954 7.826848 32 H 8.961910 9.525552 9.241099 8.344425 7.703803 33 H 8.978439 10.028867 10.215444 9.381317 8.253540 34 H 5.150162 6.028415 5.845081 4.704548 3.519403 35 H 6.802326 8.064108 8.377914 7.511611 6.139760 36 H 2.910042 4.235256 5.267260 5.288768 4.294023 37 H 1.080610 2.126044 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287214 9.088074 8.706860 7.420474 6.425501 42 H 11.895111 12.900305 12.735457 11.527329 10.398128 43 H 10.990064 12.147981 12.254045 11.213288 9.952445 44 H 6.707629 7.877576 8.207149 7.446435 6.198579 45 H 5.309589 6.355428 6.568354 5.797454 4.631629 46 H 6.363198 7.338799 7.212694 6.061469 4.841775 47 H 6.749476 7.894722 8.044349 7.084307 5.783760 48 H 7.780929 8.868495 8.852803 7.736610 6.467064 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140956 5.140113 5.716540 6.264122 6.259526 33 H 3.391206 4.303519 4.732779 4.444653 3.555375 34 H 3.181808 3.591485 4.973153 5.854939 5.614967 35 H 2.709454 3.938097 4.876513 4.949466 4.038496 36 H 7.235015 8.256934 9.529087 9.938325 9.113059 37 H 8.325859 9.154286 10.513600 11.135316 10.471993 38 H 10.034637 10.646989 12.029392 12.830470 12.335074 39 H 8.102703 8.174886 9.471895 10.586642 10.537764 40 H 5.847161 6.099582 7.447782 8.446335 8.271536 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196978 5.175518 5.236261 4.262823 45 H 3.443816 4.433351 5.668928 6.124806 5.451844 46 H 3.360052 3.611995 4.716932 5.485418 5.324406 47 H 3.996067 4.611349 5.522895 5.913116 5.448200 48 H 2.664161 3.039038 3.795503 4.215045 3.950005 31 32 33 34 35 31 C 0.000000 32 H 5.720926 0.000000 33 H 2.930141 4.152623 0.000000 34 H 4.416304 5.385358 5.244200 0.000000 35 H 2.803853 7.005383 4.399695 3.489751 0.000000 36 H 7.763236 9.346490 8.018241 5.252146 5.199633 37 H 9.097876 9.409777 9.050578 5.697494 6.828497 38 H 10.983853 10.346079 10.833093 7.058295 8.936538 39 H 9.378778 8.349781 9.754034 4.965099 8.038306 40 H 7.068487 7.169941 7.725775 2.692988 5.585127 41 H 3.358287 5.065724 5.002532 3.154103 4.414046 42 H 3.376724 6.948077 5.218383 6.904251 5.946840 43 H 2.129348 6.938517 3.783353 6.532514 4.530008 44 H 2.971428 5.153165 2.542286 3.533477 2.451452 45 H 4.131067 4.681269 3.705984 2.394665 3.255361 46 H 4.353235 7.438355 6.390444 2.554054 3.054014 47 H 4.500980 8.580173 6.691432 3.838815 2.508829 48 H 3.199626 7.596609 5.773586 3.653526 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264162 0.000000 38 H 4.686526 2.449513 0.000000 39 H 6.303696 4.943408 4.291269 0.000000 40 H 4.768302 4.285666 4.942265 2.466167 0.000000 41 H 8.176544 8.845151 10.139052 7.350655 5.424820 42 H 10.993523 12.213336 13.901167 11.568712 9.467863 43 H 9.609590 11.098018 13.062227 11.487179 9.183588 44 H 5.522760 6.718457 8.684765 7.984434 5.778475 45 H 4.826067 5.501462 7.205729 6.319764 4.273534 46 H 5.800397 6.802829 8.359030 6.286844 3.970126 47 H 5.429835 6.937293 8.818665 7.498643 5.131769 48 H 6.718296 8.072724 9.857309 7.990316 5.624761 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714970 0.000000 45 H 4.478130 7.181692 6.118546 1.767179 0.000000 46 H 3.372029 6.437126 6.187968 4.651478 4.331313 47 H 4.720731 6.816604 6.074779 4.767086 4.906079 48 H 3.316145 5.104188 4.705446 4.427651 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389281 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5976948426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5578442224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000035 0.000018 -0.000024 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000087 0.000005392 0.000002125 2 9 0.000002864 0.000004131 0.000001894 3 9 -0.000002483 -0.000002257 -0.000001216 4 8 -0.000000699 -0.000001253 -0.000000719 5 7 0.000004509 -0.000001256 0.000000329 6 7 0.000004229 -0.000003541 -0.000000852 7 7 0.000007350 -0.000002875 -0.000000129 8 7 -0.000001486 0.000001164 0.000000328 9 7 -0.000003572 -0.000007246 -0.000003217 10 6 0.000005914 -0.000004279 -0.000000937 11 6 0.000006046 -0.000001350 0.000000376 12 6 0.000003084 0.000000740 0.000000640 13 6 -0.000000178 0.000000781 0.000000314 14 6 -0.000000870 0.000003202 0.000000884 15 6 -0.000003920 0.000003279 0.000000711 16 6 -0.000000675 0.000002958 0.000001288 17 6 -0.000000250 0.000003783 0.000001408 18 6 -0.000000948 0.000001648 0.000000346 19 6 -0.000002992 -0.000005773 -0.000002449 20 6 -0.000001649 -0.000000303 -0.000000395 21 6 -0.000000951 -0.000000069 -0.000000203 22 6 -0.000001679 -0.000001834 -0.000000819 23 6 -0.000002526 -0.000003965 -0.000001800 24 6 -0.000003274 -0.000004008 -0.000002199 25 6 -0.000002924 -0.000002224 -0.000001309 26 6 0.000000245 0.000000788 0.000000393 27 6 -0.000001136 -0.000000820 -0.000000363 28 6 -0.000001350 -0.000000505 -0.000000466 29 6 0.000000089 0.000001018 0.000000415 30 6 0.000001315 0.000002714 0.000001313 31 6 0.000001293 0.000002659 0.000001038 32 1 0.000006306 -0.000006416 -0.000001588 33 1 0.000006547 0.000001031 0.000001221 34 1 -0.000001374 -0.000001227 -0.000000523 35 1 -0.000000089 0.000004533 0.000001707 36 1 0.000000041 0.000004591 0.000001738 37 1 0.000000112 0.000001307 0.000000546 38 1 -0.000000863 -0.000001774 -0.000000727 39 1 -0.000004229 -0.000005621 -0.000002709 40 1 -0.000003339 -0.000002425 -0.000001325 41 1 -0.000002162 -0.000002119 -0.000001067 42 1 -0.000000092 0.000001119 0.000000407 43 1 0.000002390 0.000004054 0.000001847 44 1 0.000003934 0.000002258 0.000001408 45 1 0.000003003 0.000000028 0.000000366 46 1 -0.000004747 0.000001715 0.000000036 47 1 -0.000004723 0.000004871 0.000001221 48 1 -0.000004001 0.000003377 0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007350 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000084 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 59 DE= 8.91D-11 DEPred=-3.86D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00233 0.00315 0.00346 0.00675 Eigenvalues --- 0.00851 0.01140 0.01361 0.01686 0.01783 Eigenvalues --- 0.01828 0.01895 0.01948 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02239 0.02241 Eigenvalues --- 0.02251 0.02257 0.02274 0.02282 0.02283 Eigenvalues --- 0.02298 0.02313 0.02316 0.02326 0.02574 Eigenvalues --- 0.02582 0.02677 0.03464 0.03848 0.04730 Eigenvalues --- 0.04838 0.04960 0.05372 0.05452 0.05601 Eigenvalues --- 0.05698 0.05916 0.06003 0.06543 0.06919 Eigenvalues --- 0.07562 0.08307 0.08496 0.09617 0.12760 Eigenvalues --- 0.15144 0.15541 0.15795 0.15895 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16017 Eigenvalues --- 0.16041 0.16082 0.16152 0.16547 0.17120 Eigenvalues --- 0.19167 0.19463 0.20683 0.22056 0.22231 Eigenvalues --- 0.22858 0.22884 0.23117 0.23623 0.24014 Eigenvalues --- 0.24276 0.24606 0.24873 0.24988 0.25023 Eigenvalues --- 0.25203 0.25677 0.25834 0.26424 0.26546 Eigenvalues --- 0.29535 0.30023 0.30535 0.31374 0.32647 Eigenvalues --- 0.33723 0.34213 0.34841 0.34962 0.35008 Eigenvalues --- 0.35089 0.35172 0.35381 0.35847 0.35949 Eigenvalues --- 0.35984 0.35999 0.36035 0.36086 0.36183 Eigenvalues --- 0.36395 0.36490 0.36599 0.37083 0.38488 Eigenvalues --- 0.39204 0.40299 0.41678 0.42410 0.42917 Eigenvalues --- 0.43247 0.43940 0.46107 0.46387 0.46841 Eigenvalues --- 0.47191 0.47396 0.47618 0.48037 0.48356 Eigenvalues --- 0.48837 0.49410 0.50482 0.52233 0.52749 Eigenvalues --- 0.53473 0.53827 0.54578 0.55775 0.60163 Eigenvalues --- 0.63561 0.67330 1.29194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.41876021D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46248 0.53752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94847 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 -0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 -0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 -0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 -0.00000 -0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 0.00000 -0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 -0.00000 0.00000 -0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 -0.00000 0.00000 1.87954 A30 1.91613 -0.00000 -0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 -0.00000 -0.00000 -0.00000 1.91831 A34 1.92631 -0.00000 -0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 0.00000 -0.00000 0.00000 -0.00000 1.98582 A40 2.15073 0.00000 -0.00000 0.00000 -0.00000 2.15073 A41 2.14659 -0.00000 0.00000 -0.00000 0.00000 2.14659 A42 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98932 0.00000 -0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 0.00000 2.09198 A50 2.07557 0.00000 -0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 -0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 -0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 0.00000 -0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 -0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 -0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 -0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 -0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 -0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 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0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D98 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 -0.00000 -0.00000 -0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 -0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D113 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 -0.00000 -0.00000 0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.454975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102889 6.706427 2 9 0 -1.699283 11.030185 3.033308 3 9 0 2.320450 9.171565 -0.074978 4 8 0 1.177587 8.315612 4.491150 5 7 0 1.079823 11.286294 4.981162 6 7 0 2.364987 11.070297 5.328392 7 7 0 2.159974 13.023996 4.212448 8 7 0 -0.480229 7.326215 6.511738 9 7 0 3.576362 4.014577 12.029172 10 6 0 2.968583 12.139615 4.846980 11 6 0 0.978601 12.447413 4.314600 12 6 0 0.046876 10.313648 5.240527 13 6 0 0.063547 9.133608 4.239017 14 6 0 -1.257824 8.318814 4.395545 15 6 0 -1.261709 7.089062 3.486861 16 6 0 -1.427503 7.895021 5.824001 17 6 0 -2.170437 7.374858 8.072038 18 6 0 -0.877056 7.027933 7.795431 19 6 0 2.820367 4.524934 11.313511 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208768 6.272160 10.078874 22 6 0 0.686832 5.661150 10.934428 23 6 0 1.889664 5.153218 10.432860 24 6 0 2.180741 5.263793 9.070527 25 6 0 1.275240 5.874541 8.223242 26 6 0 0.192238 9.629927 2.811446 27 6 0 1.221027 9.172607 1.994436 28 6 0 1.316985 9.629086 0.693067 29 6 0 0.422674 10.534033 0.153054 30 6 0 -0.605853 11.000343 0.960009 31 6 0 -0.699051 10.542215 2.258820 32 1 0 4.029054 12.289119 4.964829 33 1 0 0.039471 12.822854 3.943738 34 1 0 0.993771 7.855475 5.327943 35 1 0 -2.085064 8.974365 4.124943 36 1 0 -2.727311 7.232108 8.981716 37 1 0 -1.126466 6.675093 10.482846 38 1 0 0.465418 5.580146 11.988537 39 1 0 3.109647 4.870323 8.684117 40 1 0 1.494055 5.954954 7.169056 41 1 0 1.937974 8.466348 2.381137 42 1 0 0.532962 10.865632 -0.868448 43 1 0 -1.330832 11.713240 0.596390 44 1 0 -0.907606 10.831384 5.208781 45 1 0 0.198756 9.920690 6.242959 46 1 0 -0.410907 6.452187 3.721439 47 1 0 -2.176930 6.517083 3.627398 48 1 0 -1.196966 7.386876 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784173 0.000000 5 N 5.382285 3.403405 5.619233 3.012411 0.000000 6 N 6.200825 4.667689 5.727440 3.114351 1.348655 7 N 7.487671 4.501058 5.766194 4.817846 2.185693 8 N 2.551119 5.225416 7.391478 2.794644 4.523124 9 N 9.328489 12.568881 13.216742 9.004154 10.430006 10 C 7.363529 5.129252 5.784036 4.237603 2.076915 11 C 6.297473 3.289576 5.639161 4.140356 1.342665 12 C 3.966705 2.904189 5.893054 2.414999 1.442322 13 C 3.993438 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789370 2.437289 3.822758 15 C 3.753057 3.991194 5.464007 2.909156 5.033137 16 C 1.731274 4.206078 7.104553 2.956329 4.300907 17 C 1.711941 6.242772 9.474708 4.991697 5.951222 18 C 2.538429 6.274703 8.761423 4.098530 5.466546 19 C 8.171746 11.458939 12.310108 7.975748 9.425716 20 C 3.975516 7.546841 9.489556 4.772253 6.241996 21 C 4.688369 8.631364 10.858370 6.109037 7.265581 22 C 6.059779 9.846207 11.670421 6.985902 8.199882 23 C 6.749153 10.108049 11.258212 6.768434 8.245694 24 C 6.283957 9.206188 9.946379 5.593801 7.362435 25 C 4.971843 7.897080 8.990177 4.460591 6.311603 26 C 5.203819 2.363852 3.615359 2.349413 2.870370 27 C 6.352173 3.613595 2.343332 2.640059 3.661713 28 C 7.502885 4.066654 1.343935 4.021204 4.603297 29 C 7.740382 3.611749 2.347312 4.930554 4.930352 30 C 6.833071 2.344152 3.602620 4.780941 4.369547 31 C 5.530499 1.355880 4.054957 3.669173 3.336045 32 H 8.282706 6.174912 6.167505 4.913653 3.115106 33 H 6.210099 2.658159 5.889385 4.680833 2.125935 34 H 4.140272 4.753596 5.716968 0.972490 3.449374 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132026 10.548227 6.048751 6.850922 37 H 4.410670 8.648154 11.383376 6.625736 7.509955 38 H 6.753321 10.704438 12.722729 8.012538 9.057645 39 H 7.106748 9.643722 9.790059 5.760542 7.680934 40 H 4.914955 7.284216 7.969036 3.583858 5.777686 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890157 43 H 7.268915 2.557516 4.499190 5.745015 5.021929 44 H 3.696887 2.323566 6.410417 3.345464 2.051494 45 H 3.624444 3.890424 6.706646 2.569673 2.057495 46 H 4.224060 4.805363 5.410001 2.566734 5.213230 47 H 3.538582 4.577028 6.401585 3.903019 5.931652 48 H 4.648405 3.725025 4.678878 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849094 6.687460 0.000000 9 N 9.805665 12.011535 7.606902 0.000000 10 C 1.318912 1.355953 6.150980 10.861378 0.000000 11 C 2.201429 1.318532 5.760405 11.720738 2.082834 12 C 2.440057 3.587216 3.289160 9.910664 3.467768 13 C 3.199083 4.419370 2.954255 9.961469 4.224327 14 C 4.643880 5.818385 2.463368 10.008400 5.715316 15 C 5.691607 6.888964 3.133183 10.287394 6.727064 16 C 4.971015 6.463241 1.301480 8.865701 6.188435 17 C 6.461728 8.097015 2.300805 7.744424 7.714495 18 C 5.739149 7.616698 1.376340 6.843815 7.043550 19 C 8.880922 11.094830 6.465147 1.159381 9.991063 20 C 6.218566 8.288062 2.455724 5.377841 7.513918 21 C 7.225884 9.252739 3.729501 4.819497 8.479110 22 C 7.968858 10.078029 4.867716 3.501292 9.177904 23 C 7.829006 10.035723 5.070848 2.586439 9.009765 24 C 6.910355 9.155442 4.228682 3.501696 8.107773 25 C 6.046783 8.245237 2.849258 4.820761 7.315580 26 C 3.623606 4.165872 4.410382 11.311540 4.260285 27 C 4.003141 4.542509 5.168119 11.526005 4.471476 28 C 4.966048 4.962064 6.510770 12.850478 5.126941 29 C 5.553763 5.069201 7.179011 13.910113 5.576064 30 C 5.283328 4.724757 6.658581 13.741114 5.402137 31 C 4.369151 4.260273 5.336464 12.503959 4.764641 32 H 2.094474 2.144663 6.881641 10.889349 1.077422 33 H 3.224400 2.146904 6.089151 12.468745 3.140440 34 H 3.495041 5.414607 1.963202 8.144246 4.741842 35 H 5.064008 5.867497 3.314919 10.914581 6.006621 36 H 7.349148 8.954186 3.340512 7.705569 8.580378 37 H 7.620791 9.509319 4.075694 5.620147 8.854006 38 H 8.837853 10.897247 5.825661 3.482905 10.014705 39 H 7.089082 9.347732 4.861877 3.484181 8.221079 40 H 5.505751 7.691316 2.492032 5.632210 6.768774 41 H 3.955907 4.916822 4.920313 10.751147 4.542624 42 H 6.465217 5.755102 8.247496 14.918038 6.342035 43 H 6.038568 5.194197 7.413559 14.630737 6.060882 44 H 3.283481 3.900035 3.763849 10.634498 4.106971 45 H 2.617362 4.195218 2.695286 8.931442 3.813703 46 H 5.622706 7.073839 2.924808 9.531981 6.710785 47 H 6.652379 7.841616 3.442805 10.485833 7.718585 48 H 5.881076 6.795666 4.132934 11.228234 6.762015 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438654 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477758 17 C 7.054473 4.644396 4.772414 3.903911 4.683088 18 C 6.703015 4.263462 4.238713 3.656581 4.326139 19 C 10.730448 8.836435 8.881914 8.881634 9.192092 20 C 7.544262 5.242704 5.250234 4.912800 5.438261 21 C 8.530559 6.309404 6.508915 6.131031 6.725374 22 C 9.484757 7.380771 7.568023 7.321329 7.829560 23 C 9.563912 7.548922 7.585638 7.508452 7.869279 24 C 8.698758 6.687550 6.542284 6.558380 6.808774 25 C 7.652981 5.487361 5.288078 5.200207 5.508582 26 C 3.288779 2.527655 1.516856 2.516161 3.004354 27 C 4.020732 3.635617 2.525752 3.555136 3.568259 28 C 4.601410 4.770869 3.793463 4.696253 4.572381 29 C 4.613951 5.106092 4.334196 5.072474 5.081263 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119502 6.636150 7.564202 33 H 1.077247 2.824506 3.701123 4.708873 5.897303 34 H 4.702445 2.635691 1.919558 2.480671 3.010675 35 H 4.635092 2.753793 2.157522 1.089632 2.153933 36 H 7.919290 5.584666 5.822180 4.936931 5.688751 37 H 8.706219 6.488276 6.815118 6.306688 7.009528 38 H 10.310772 8.253294 8.534850 8.253690 8.805583 39 H 9.002574 7.132227 6.871189 7.025578 7.144441 40 H 7.110952 4.981141 4.553606 4.566513 4.736982 41 H 4.528527 3.894212 2.722211 3.780573 3.654794 42 H 5.437335 6.153092 5.413544 6.115785 6.037553 43 H 4.438195 5.042316 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183122 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212737 46 H 6.182662 4.174694 2.771824 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818008 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446765 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791403 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259294 6.735349 27 C 4.828303 7.188267 6.530936 10.535839 7.363985 28 C 6.071711 8.467164 7.875493 11.878819 8.740170 29 C 6.522820 8.911505 8.508112 12.900155 9.518451 30 C 5.828942 8.134680 7.910537 12.683253 9.047373 31 C 4.499866 6.781639 6.560177 11.427222 7.714894 32 H 7.058349 8.499317 7.730608 10.101943 8.036081 33 H 5.474573 7.183816 7.018310 11.441259 8.011376 34 H 2.471882 4.215834 3.205201 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032371 2.676901 4.580454 2.144324 41 H 4.848316 7.103292 6.269611 9.803094 6.921674 42 H 7.580029 9.971267 9.580130 13.922528 10.586924 43 H 6.474262 8.683997 8.601408 13.555843 9.809054 44 H 3.044835 4.662677 4.599775 9.536079 5.744265 45 H 2.631270 3.929360 3.454792 7.854777 4.314314 46 H 2.745178 4.782779 4.140796 8.473192 5.014645 47 H 2.699151 4.526659 4.395809 9.381788 5.560732 48 H 3.427843 5.713709 5.375100 10.150641 6.475173 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054206 9.000451 7.886278 6.675579 27 C 8.707183 9.619727 9.370675 8.140697 7.048276 28 C 10.084158 11.001231 10.734287 9.485974 8.414385 29 C 10.820544 11.834390 11.695282 10.506549 9.357653 30 C 10.279450 11.387144 11.408391 10.317637 9.086634 31 C 8.923396 10.050455 10.127075 9.085940 7.826834 32 H 8.961941 9.525572 9.241073 8.344353 7.703736 33 H 8.978480 10.028900 10.215441 9.381280 8.253504 34 H 5.150177 6.028428 5.845082 4.704535 3.519386 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088084 8.706860 7.420461 6.425486 42 H 11.895126 12.900318 12.735457 11.527316 10.398115 43 H 10.990081 12.147995 12.254045 11.213274 9.952431 44 H 6.707660 7.877600 8.207148 7.446411 6.198554 45 H 5.309622 6.355453 6.568350 5.797422 4.631594 46 H 6.363195 7.338799 7.212705 6.061490 4.841796 47 H 6.749458 7.894709 8.044353 7.084327 5.783780 48 H 7.780926 8.868495 8.852812 7.736625 6.467079 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140964 5.140126 5.716558 6.264142 6.259543 33 H 3.391196 4.303506 4.732764 4.444641 3.555366 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235021 8.256936 9.529089 9.938329 9.113066 37 H 8.325888 9.154311 10.513625 11.135343 10.472023 38 H 10.034658 10.647008 12.029411 12.830490 12.335096 39 H 8.102677 8.174862 9.471871 10.586618 10.537739 40 H 5.847129 6.099551 7.447754 8.446307 8.271507 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175518 5.236261 4.262824 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360046 3.611985 4.716920 5.485408 5.324400 47 H 3.996065 4.611343 5.522889 5.913112 5.448200 48 H 2.664160 3.039035 3.795498 4.215039 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720939 0.000000 33 H 2.930134 4.152623 0.000000 34 H 4.416303 5.385350 5.244194 0.000000 35 H 2.803854 7.005387 4.399699 3.489749 0.000000 36 H 7.763245 9.346508 8.018276 5.252151 5.199633 37 H 9.097908 9.409845 9.050653 5.697520 6.828507 38 H 10.983875 10.346125 10.833146 7.058313 8.936543 39 H 9.378752 8.349668 9.753970 4.965075 8.038299 40 H 7.068458 7.169831 7.725707 2.692947 5.585120 41 H 3.358287 5.065733 5.002518 3.154101 4.414043 42 H 3.376724 6.948100 5.218370 6.904249 5.946840 43 H 2.129348 6.938535 3.783347 6.532513 4.530010 44 H 2.971428 5.153165 2.542291 3.533478 2.451455 45 H 4.131067 4.681266 3.705988 2.394664 3.255359 46 H 4.353230 7.438350 6.390435 2.554054 3.054014 47 H 4.500980 8.580172 6.691432 3.838813 2.508830 48 H 3.199624 7.596614 5.773579 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845173 10.139069 7.350631 5.424789 42 H 10.993526 12.213362 13.901187 11.568688 9.467837 43 H 9.609599 11.098050 13.062250 11.487154 9.183561 44 H 5.522785 6.718513 8.684802 7.984393 5.778427 45 H 4.826089 5.501523 7.205769 6.319711 4.273467 46 H 5.800389 6.802818 8.359025 6.286872 3.970161 47 H 5.429816 6.937262 8.818645 7.498674 5.131809 48 H 6.718286 8.072716 9.857305 7.990337 5.624784 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372017 6.437116 6.187963 4.651480 4.331313 47 H 4.720725 6.816600 6.074780 4.767090 4.906077 48 H 3.316143 5.104182 4.705442 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973375916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574869787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000025 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000048 0.000005428 0.000002023 2 9 0.000002793 0.000004144 0.000001938 3 9 -0.000002544 -0.000002212 -0.000001173 4 8 -0.000001011 -0.000001264 -0.000000604 5 7 0.000004572 -0.000001068 0.000000086 6 7 0.000004464 -0.000003594 -0.000000750 7 7 0.000006935 -0.000002893 -0.000000208 8 7 -0.000001442 0.000001165 0.000000381 9 7 -0.000003548 -0.000007245 -0.000003188 10 6 0.000005981 -0.000004591 -0.000000851 11 6 0.000006107 -0.000000851 0.000000467 12 6 0.000002966 0.000000533 0.000000613 13 6 0.000000289 0.000000779 0.000000313 14 6 -0.000001068 0.000003050 0.000000999 15 6 -0.000003834 0.000003249 0.000000712 16 6 -0.000000869 0.000003033 0.000001021 17 6 -0.000000171 0.000003773 0.000001399 18 6 -0.000001037 0.000001569 0.000000460 19 6 -0.000003096 -0.000005761 -0.000002541 20 6 -0.000001638 -0.000000262 -0.000000355 21 6 -0.000000864 -0.000000107 -0.000000214 22 6 -0.000001434 -0.000001866 -0.000000883 23 6 -0.000002660 -0.000003867 -0.000001847 24 6 -0.000003341 -0.000004079 -0.000002045 25 6 -0.000002868 -0.000002290 -0.000001207 26 6 0.000000194 0.000000862 0.000000330 27 6 -0.000001187 -0.000000744 -0.000000425 28 6 -0.000001231 -0.000000625 -0.000000387 29 6 0.000000011 0.000001071 0.000000407 30 6 0.000001358 0.000002705 0.000001203 31 6 0.000001443 0.000002542 0.000001163 32 1 0.000006324 -0.000006382 -0.000001584 33 1 0.000006618 0.000000859 0.000001221 34 1 -0.000001264 -0.000001125 -0.000000599 35 1 -0.000000102 0.000004571 0.000001716 36 1 0.000000061 0.000004570 0.000001742 37 1 0.000000089 0.000001406 0.000000549 38 1 -0.000000831 -0.000001746 -0.000000768 39 1 -0.000004279 -0.000005639 -0.000002692 40 1 -0.000003379 -0.000002444 -0.000001364 41 1 -0.000002156 -0.000002105 -0.000001084 42 1 -0.000000091 0.000001122 0.000000410 43 1 0.000002374 0.000004063 0.000001846 44 1 0.000003908 0.000002241 0.000001365 45 1 0.000002982 0.000000058 0.000000417 46 1 -0.000004805 0.000001720 0.000000016 47 1 -0.000004755 0.000004847 0.000001210 48 1 -0.000004010 0.000003398 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007245 RMS 0.000002681 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 0.000000021 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 60 DE= -8.78D-11 DEPred=-4.45D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00234 0.00279 0.00347 0.00685 Eigenvalues --- 0.00848 0.01137 0.01355 0.01687 0.01781 Eigenvalues --- 0.01830 0.01893 0.01949 0.02111 0.02125 Eigenvalues --- 0.02184 0.02193 0.02230 0.02238 0.02240 Eigenvalues --- 0.02251 0.02257 0.02274 0.02280 0.02282 Eigenvalues --- 0.02298 0.02313 0.02317 0.02326 0.02567 Eigenvalues --- 0.02582 0.02677 0.03464 0.03824 0.04726 Eigenvalues --- 0.04833 0.04976 0.05381 0.05450 0.05600 Eigenvalues --- 0.05697 0.05925 0.06011 0.06530 0.06923 Eigenvalues --- 0.07527 0.08253 0.08470 0.09616 0.12755 Eigenvalues --- 0.15109 0.15543 0.15786 0.15899 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16035 0.16081 0.16155 0.16543 0.17117 Eigenvalues --- 0.19184 0.19441 0.20765 0.22057 0.22277 Eigenvalues --- 0.22823 0.22923 0.23110 0.23623 0.24036 Eigenvalues --- 0.24301 0.24633 0.24879 0.24990 0.25035 Eigenvalues --- 0.25229 0.25694 0.25806 0.26391 0.26551 Eigenvalues --- 0.29502 0.30007 0.30512 0.31372 0.32634 Eigenvalues --- 0.33707 0.34196 0.34841 0.34960 0.35003 Eigenvalues --- 0.35084 0.35149 0.35379 0.35845 0.35949 Eigenvalues --- 0.35986 0.35999 0.36036 0.36080 0.36180 Eigenvalues --- 0.36396 0.36490 0.36611 0.37111 0.38533 Eigenvalues --- 0.39232 0.40282 0.41628 0.42402 0.42925 Eigenvalues --- 0.43260 0.43925 0.46109 0.46393 0.46824 Eigenvalues --- 0.47117 0.47368 0.47618 0.48057 0.48345 Eigenvalues --- 0.48839 0.49396 0.50470 0.52233 0.52781 Eigenvalues --- 0.53475 0.53824 0.54541 0.55837 0.60190 Eigenvalues --- 0.63576 0.67428 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.76169235D-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= 2.05232395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -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 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.123248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902433 8.102890 6.706426 2 9 0 -1.699282 11.030184 3.033310 3 9 0 2.320452 9.171570 -0.074978 4 8 0 1.177589 8.315610 4.491149 5 7 0 1.079822 11.286294 4.981161 6 7 0 2.364989 11.070297 5.328381 7 7 0 2.159963 13.024003 4.212449 8 7 0 -0.480228 7.326212 6.511737 9 7 0 3.576358 4.014574 12.029175 10 6 0 2.968579 12.139620 4.846971 11 6 0 0.978592 12.447417 4.314607 12 6 0 0.046877 10.313644 5.240528 13 6 0 0.063549 9.133605 4.239016 14 6 0 -1.257822 8.318812 4.395543 15 6 0 -1.261706 7.089060 3.486859 16 6 0 -1.427502 7.895018 5.824000 17 6 0 -2.170436 7.374860 8.072037 18 6 0 -0.877055 7.027933 7.795431 19 6 0 2.820364 4.524932 11.313513 20 6 0 0.069206 6.385526 8.712603 21 6 0 -0.208764 6.272170 10.078876 22 6 0 0.686835 5.661160 10.934430 23 6 0 1.889662 5.153217 10.432861 24 6 0 2.180735 5.263781 9.070527 25 6 0 1.275234 5.874530 8.223241 26 6 0 0.192240 9.629927 2.811446 27 6 0 1.221030 9.172608 1.994436 28 6 0 1.316987 9.629090 0.693068 29 6 0 0.422676 10.534037 0.153056 30 6 0 -0.605851 11.000346 0.960011 31 6 0 -0.699049 10.542215 2.258822 32 1 0 4.029050 12.289125 4.964813 33 1 0 0.039458 12.822858 3.943754 34 1 0 0.993773 7.855472 5.327942 35 1 0 -2.085062 8.974362 4.124941 36 1 0 -2.727310 7.232110 8.981716 37 1 0 -1.126458 6.675112 10.482848 38 1 0 0.465424 5.580164 11.988541 39 1 0 3.109637 4.870302 8.684115 40 1 0 1.494047 5.954934 7.169053 41 1 0 1.937977 8.466349 2.381136 42 1 0 0.532965 10.865638 -0.868446 43 1 0 -1.330830 11.713243 0.596393 44 1 0 -0.907605 10.831378 5.208785 45 1 0 0.198761 9.920686 6.242959 46 1 0 -0.410905 6.452184 3.721439 47 1 0 -2.176927 6.517080 3.627396 48 1 0 -1.196962 7.386873 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848547 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382282 3.403400 5.619232 3.012414 0.000000 6 N 6.200827 4.667682 5.727428 3.114350 1.348655 7 N 7.487665 4.501050 5.766197 4.817852 2.185693 8 N 2.551119 5.225414 7.391480 2.794645 4.523126 9 N 9.328489 12.568879 13.216747 9.004156 10.430009 10 C 7.363528 5.129243 5.784027 4.237607 2.076915 11 C 6.297466 3.289571 5.639168 4.140362 1.342665 12 C 3.966703 2.904189 5.893053 2.414999 1.442322 13 C 3.993437 2.856275 4.868840 1.404910 2.493523 14 C 2.844565 3.066286 5.789370 2.437289 3.822758 15 C 3.753058 3.991195 5.464009 2.909155 5.033137 16 C 1.731274 4.206076 7.104553 2.956329 4.300907 17 C 1.711941 6.242768 9.474708 4.991697 5.951219 18 C 2.538429 6.274701 8.761425 4.098530 5.466546 19 C 8.171746 11.458938 12.310112 7.975750 9.425719 20 C 3.975516 7.546838 9.489558 4.772254 6.241997 21 C 4.688369 8.631357 10.858370 6.109035 7.265575 22 C 6.059778 9.846201 11.670422 6.985901 8.199877 23 C 6.749153 10.108047 11.258215 6.768435 8.245696 24 C 6.283956 9.206189 9.946386 5.593806 7.362445 25 C 4.971843 7.897082 8.990183 4.460596 6.311613 26 C 5.203817 2.363852 3.615359 2.349414 2.870369 27 C 6.352173 3.613595 2.343332 2.640059 3.661712 28 C 7.502884 4.066654 1.343935 4.021204 4.603294 29 C 7.740381 3.611749 2.347312 4.930554 4.930348 30 C 6.833069 2.344152 3.602620 4.780941 4.369542 31 C 5.530497 1.355880 4.054957 3.669173 3.336041 32 H 8.282708 6.174902 6.167491 4.913656 3.115106 33 H 6.210088 2.658158 5.889401 4.680841 2.125935 34 H 4.140272 4.753596 5.716969 0.972490 3.449377 35 H 2.844579 2.359425 6.089890 3.348575 4.011811 36 H 2.442512 7.132022 10.548227 6.048751 6.850919 37 H 4.410669 8.648144 11.383373 6.625732 7.509942 38 H 6.753321 10.704430 12.722728 8.012535 9.057637 39 H 7.106748 9.643726 9.790068 5.760549 7.680949 40 H 4.914954 7.284221 7.969045 3.583867 5.777703 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764327 4.498188 2.587387 5.970213 5.890153 43 H 7.268913 2.557516 4.499190 5.745015 5.021923 44 H 3.696880 2.323567 6.410419 3.345463 2.051494 45 H 3.624444 3.890424 6.706644 2.569672 2.057495 46 H 4.224061 4.805364 5.410005 2.566733 5.213232 47 H 3.538584 4.577028 6.401586 3.903019 5.931652 48 H 4.648406 3.725027 4.678879 3.271170 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849099 6.687462 0.000000 9 N 9.805676 12.011543 7.606902 0.000000 10 C 1.318912 1.355953 6.150985 10.861391 0.000000 11 C 2.201430 1.318532 5.760406 11.720741 2.082834 12 C 2.440058 3.587216 3.289159 9.910663 3.467768 13 C 3.199080 4.419372 2.954255 9.961469 4.224326 14 C 4.643879 5.818385 2.463368 10.008400 5.715315 15 C 5.691605 6.888966 3.133183 10.287394 6.727063 16 C 4.971017 6.463240 1.301480 8.865700 6.188437 17 C 6.461732 8.097011 2.300805 7.744423 7.714497 18 C 5.739155 7.616698 1.376340 6.843815 7.043555 19 C 8.880933 11.094838 6.465147 1.159381 9.991076 20 C 6.218573 8.288065 2.455723 5.377841 7.513925 21 C 7.225886 9.252733 3.729500 4.819497 8.479110 22 C 7.968861 10.078025 4.867715 3.501292 9.177906 23 C 7.829016 10.035729 5.070848 2.586439 9.009776 24 C 6.910372 9.155457 4.228682 3.501696 8.107792 25 C 6.046799 8.245250 2.849259 4.820761 7.315598 26 C 3.623598 4.165873 4.410382 11.311541 4.260279 27 C 4.003131 4.542513 5.168121 11.526008 4.471470 28 C 4.966036 4.962065 6.510771 12.850481 5.126932 29 C 5.553750 5.069198 7.179011 13.910115 5.576052 30 C 5.283316 4.724750 6.658581 13.741115 5.402124 31 C 4.369141 4.260268 5.336464 12.503959 4.764632 32 H 2.094475 2.144663 6.881647 10.889368 1.077422 33 H 3.224400 2.146904 6.089149 12.468743 3.140440 34 H 3.495044 5.414613 1.963203 8.144247 4.741847 35 H 5.064006 5.867494 3.314919 10.914581 6.006619 36 H 7.349152 8.954181 3.340512 7.705567 8.580379 37 H 7.620786 9.509305 4.075692 5.620148 8.853998 38 H 8.837853 10.897238 5.825661 3.482905 10.014703 39 H 7.089104 9.347754 4.861878 3.484181 8.221105 40 H 5.505774 7.691338 2.492033 5.632210 6.768800 41 H 3.955900 4.916828 4.920315 10.751151 4.542621 42 H 6.465204 5.755098 8.247497 14.918040 6.342021 43 H 6.038556 5.194188 7.413559 14.630737 6.060868 44 H 3.283482 3.900034 3.763844 10.634494 4.106971 45 H 2.617365 4.195218 2.695286 8.931439 3.813704 46 H 5.622705 7.073843 2.924807 9.531981 6.710787 47 H 6.652378 7.841616 3.442805 10.485834 7.718585 48 H 5.881071 6.795667 4.132933 11.228233 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438657 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866523 3.896882 2.549943 1.529056 0.000000 16 C 5.365807 2.892055 2.503897 1.499627 2.477758 17 C 7.054467 4.644392 4.772413 3.903910 4.683090 18 C 6.703012 4.263459 4.238712 3.656581 4.326139 19 C 10.730450 8.836434 8.881914 8.881634 9.192092 20 C 7.544261 5.242701 5.250233 4.912799 5.438261 21 C 8.530550 6.309396 6.508911 6.131030 6.725375 22 C 9.484749 7.380764 7.568020 7.321328 7.829561 23 C 9.563913 7.548920 7.585637 7.508452 7.869279 24 C 8.698767 6.687553 6.542287 6.558381 6.808773 25 C 7.652990 5.487365 5.288081 5.200207 5.508581 26 C 3.288783 2.527655 1.516856 2.516161 3.004355 27 C 4.020739 3.635617 2.525752 3.555136 3.568260 28 C 4.601416 4.770869 3.793463 4.696253 4.572383 29 C 4.613954 5.106091 4.334196 5.072475 5.081265 30 C 3.982183 4.384112 3.832061 4.406651 4.702475 31 C 3.266577 3.082081 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119500 6.636149 7.564200 33 H 1.077247 2.824506 3.701128 4.708873 5.897307 34 H 4.702450 2.635690 1.919558 2.480671 3.010674 35 H 4.635090 2.753793 2.157522 1.089632 2.153933 36 H 7.919282 5.584662 5.822179 4.936931 5.688752 37 H 8.706201 6.488263 6.815112 6.306686 7.009530 38 H 10.310760 8.253284 8.534845 8.253689 8.805585 39 H 9.002590 7.132234 6.871195 7.025580 7.144438 40 H 7.110970 4.981151 4.553613 4.566515 4.736979 41 H 4.528536 3.894211 2.722211 3.780574 3.654794 42 H 5.437338 6.153092 5.413544 6.115785 6.037555 43 H 4.438193 5.042315 4.676272 5.095197 5.453682 44 H 2.639863 1.086321 2.183122 2.664020 4.134654 45 H 3.272773 1.087361 2.157213 2.846153 4.212738 46 H 6.182667 4.174694 2.771825 2.157773 1.088349 47 H 6.752663 4.686299 3.498573 2.163571 1.088366 48 H 5.818011 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530830 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496379 3.708475 1.398863 22 C 5.964649 4.392500 3.763926 2.446765 2.417166 23 C 6.305763 5.195534 4.257384 1.427058 2.791403 24 C 5.521116 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192042 5.723100 10.259295 6.735349 27 C 4.828303 7.188267 6.530937 10.535841 7.363986 28 C 6.071712 8.467164 7.875494 11.878822 8.740172 29 C 6.522820 8.911504 8.508112 12.900157 9.518452 30 C 5.828941 8.134678 7.910536 12.683253 9.047372 31 C 4.499866 6.781637 6.560176 11.427221 7.714893 32 H 7.058352 8.499322 7.730615 10.101960 8.036092 33 H 5.474569 7.183805 7.018303 11.441257 8.011370 34 H 2.471883 4.215835 3.205202 7.089146 3.804141 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825315 2.718740 2.721929 4.570632 2.155746 38 H 6.851517 5.050514 4.634701 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756134 4.032369 2.676901 4.580455 2.144324 41 H 4.848317 7.103293 6.269612 9.803098 6.921676 42 H 7.580029 9.971266 9.580130 13.922531 10.586924 43 H 6.474261 8.683995 8.601406 13.555843 9.809053 44 H 3.044830 4.662668 4.599768 9.536074 5.744258 45 H 2.631271 3.929358 3.454790 7.854774 4.314311 46 H 2.745178 4.782780 4.140796 8.473191 5.014645 47 H 2.699152 4.526662 4.395811 9.381789 5.560733 48 H 3.427843 5.713710 5.375100 10.150641 6.475173 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015664 9.054204 9.000452 7.886281 6.675583 27 C 8.707182 9.619726 9.370677 8.140702 7.048281 28 C 10.084157 11.001230 10.734289 9.485979 8.414391 29 C 10.820542 11.834388 11.695284 10.506553 9.357657 30 C 10.279446 11.387141 11.408391 10.317640 9.086637 31 C 8.923391 10.050451 10.127075 9.085943 7.826837 32 H 8.961945 9.525579 9.241089 8.344377 7.703758 33 H 8.978466 10.028887 10.215438 9.381286 8.253510 34 H 5.150176 6.028426 5.845083 4.704539 3.519390 35 H 6.802329 8.064110 8.377914 7.511608 6.139757 36 H 2.910038 4.235253 5.267262 5.288772 4.294027 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088085 8.706863 7.420467 6.425492 42 H 11.895123 12.900316 12.735459 11.527321 10.398120 43 H 10.990076 12.147991 12.254045 11.213277 9.952434 44 H 6.707648 7.877589 8.207142 7.446411 6.198554 45 H 5.309614 6.355445 6.568347 5.797424 4.631597 46 H 6.363196 7.338800 7.212704 6.061488 4.841793 47 H 6.749462 7.894713 8.044354 7.084325 5.783778 48 H 7.780927 8.868496 8.852811 7.736623 6.467077 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140956 5.140116 5.716544 6.264126 6.259528 33 H 3.391206 4.303519 4.732779 4.444654 3.555375 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235020 8.256936 9.529089 9.938328 9.113064 37 H 8.325882 9.154307 10.513620 11.135337 10.472015 38 H 10.034654 10.647006 12.029409 12.830487 12.335091 39 H 8.102683 8.174869 9.471879 10.586625 10.537745 40 H 5.847137 6.099560 7.447762 8.446315 8.271514 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360048 3.611988 4.716924 5.485412 5.324403 47 H 3.996066 4.611344 5.522890 5.913114 5.448201 48 H 2.664160 3.039035 3.795499 4.215041 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720927 0.000000 33 H 2.930141 4.152623 0.000000 34 H 4.416303 5.385355 5.244199 0.000000 35 H 2.803853 7.005384 4.399697 3.489749 0.000000 36 H 7.763243 9.346513 8.018262 5.252152 5.199633 37 H 9.097900 9.409842 9.050630 5.697516 6.828504 38 H 10.983869 10.346127 10.833128 7.058311 8.936541 39 H 9.378757 8.349699 9.753983 4.965080 8.038301 40 H 7.068465 7.169860 7.725721 2.692955 5.585122 41 H 3.358287 5.065727 5.002532 3.154102 4.414043 42 H 3.376724 6.948081 5.218383 6.904250 5.946839 43 H 2.129348 6.938519 3.783353 6.532513 4.530009 44 H 2.971430 5.153165 2.542288 3.533476 2.451455 45 H 4.131067 4.681268 3.705985 2.394663 3.255362 46 H 4.353233 7.438350 6.390442 2.554053 3.054014 47 H 4.500981 8.580171 6.691434 3.838814 2.508829 48 H 3.199626 7.596609 5.773586 3.653528 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264150 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303702 4.943408 4.291269 0.000000 40 H 4.768309 4.285667 4.942264 2.466165 0.000000 41 H 8.176546 8.845170 10.139069 7.350639 5.424798 42 H 10.993525 12.213356 13.901184 11.568696 9.467845 43 H 9.609596 11.098041 13.062244 11.487160 9.183567 44 H 5.522776 6.718496 8.684789 7.984396 5.778433 45 H 4.826087 5.501510 7.205758 6.319717 4.273477 46 H 5.800390 6.802820 8.359027 6.286869 3.970156 47 H 5.429819 6.937268 8.818650 7.498670 5.131803 48 H 6.718287 8.072718 9.857306 7.990335 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714972 0.000000 45 H 4.478130 7.181693 6.118547 1.767180 0.000000 46 H 3.372020 6.437120 6.187966 4.651478 4.331312 47 H 4.720725 6.816602 6.074781 4.767089 4.906078 48 H 3.316142 5.104184 4.705445 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704096 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974377594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575871436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1098 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000110 0.000005379 0.000002099 2 9 0.000002811 0.000004129 0.000001935 3 9 -0.000002549 -0.000002213 -0.000001163 4 8 -0.000000964 -0.000001269 -0.000000630 5 7 0.000004463 -0.000001325 0.000000232 6 7 0.000004326 -0.000003488 -0.000000784 7 7 0.000007253 -0.000002929 -0.000000152 8 7 -0.000001372 0.000001219 0.000000155 9 7 -0.000003594 -0.000007207 -0.000003238 10 6 0.000005927 -0.000004381 -0.000000969 11 6 0.000006215 -0.000000946 0.000000485 12 6 0.000003057 0.000000614 0.000000619 13 6 0.000000152 0.000000754 0.000000337 14 6 -0.000001052 0.000003064 0.000000996 15 6 -0.000003846 0.000003269 0.000000728 16 6 -0.000000842 0.000003032 0.000001036 17 6 -0.000000367 0.000003830 0.000001422 18 6 -0.000001120 0.000001608 0.000000468 19 6 -0.000003057 -0.000005790 -0.000002499 20 6 -0.000001576 -0.000000315 -0.000000294 21 6 -0.000000917 -0.000000110 -0.000000138 22 6 -0.000001476 -0.000001879 -0.000000866 23 6 -0.000002611 -0.000003896 -0.000001829 24 6 -0.000003294 -0.000004075 -0.000002038 25 6 -0.000002823 -0.000002280 -0.000001276 26 6 0.000000190 0.000000848 0.000000376 27 6 -0.000001156 -0.000000768 -0.000000441 28 6 -0.000001218 -0.000000610 -0.000000450 29 6 0.000000001 0.000001069 0.000000431 30 6 0.000001353 0.000002702 0.000001217 31 6 0.000001391 0.000002596 0.000001126 32 1 0.000006269 -0.000006403 -0.000001587 33 1 0.000006508 0.000000909 0.000001171 34 1 -0.000001272 -0.000001147 -0.000000579 35 1 -0.000000082 0.000004557 0.000001716 36 1 0.000000075 0.000004571 0.000001723 37 1 0.000000099 0.000001380 0.000000538 38 1 -0.000000837 -0.000001761 -0.000000760 39 1 -0.000004267 -0.000005626 -0.000002691 40 1 -0.000003376 -0.000002425 -0.000001366 41 1 -0.000002142 -0.000002120 -0.000001072 42 1 -0.000000088 0.000001118 0.000000410 43 1 0.000002385 0.000004056 0.000001850 44 1 0.000003901 0.000002249 0.000001372 45 1 0.000002971 0.000000050 0.000000410 46 1 -0.000004798 0.000001713 0.000000016 47 1 -0.000004747 0.000004853 0.000001208 48 1 -0.000004010 0.000003397 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007253 RMS 0.000002681 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 0.000000032 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 61 DE= 7.73D-12 DEPred=-1.12D-12 R=-6.88D+00 Trust test=-6.88D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00197 0.00232 0.00299 0.00344 0.00677 Eigenvalues --- 0.00848 0.01136 0.01348 0.01687 0.01782 Eigenvalues --- 0.01828 0.01892 0.01949 0.02111 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02251 0.02258 0.02274 0.02281 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02326 0.02574 Eigenvalues --- 0.02583 0.02678 0.03464 0.03839 0.04728 Eigenvalues --- 0.04836 0.04969 0.05376 0.05450 0.05600 Eigenvalues --- 0.05698 0.05920 0.06007 0.06540 0.06927 Eigenvalues --- 0.07542 0.08283 0.08475 0.09618 0.12761 Eigenvalues --- 0.15130 0.15556 0.15793 0.15896 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16017 Eigenvalues --- 0.16037 0.16082 0.16152 0.16559 0.17127 Eigenvalues --- 0.19179 0.19450 0.20738 0.22056 0.22245 Eigenvalues --- 0.22851 0.22891 0.23130 0.23625 0.24019 Eigenvalues --- 0.24284 0.24618 0.24873 0.24989 0.25030 Eigenvalues --- 0.25216 0.25673 0.25822 0.26443 0.26553 Eigenvalues --- 0.29535 0.30010 0.30516 0.31382 0.32639 Eigenvalues --- 0.33714 0.34173 0.34842 0.34962 0.35005 Eigenvalues --- 0.35086 0.35163 0.35382 0.35846 0.35949 Eigenvalues --- 0.35985 0.36000 0.36035 0.36084 0.36182 Eigenvalues --- 0.36397 0.36491 0.36600 0.37092 0.38502 Eigenvalues --- 0.39209 0.40291 0.41657 0.42400 0.42923 Eigenvalues --- 0.43249 0.43934 0.46108 0.46385 0.46838 Eigenvalues --- 0.47162 0.47377 0.47617 0.48035 0.48356 Eigenvalues --- 0.48837 0.49421 0.50479 0.52216 0.52794 Eigenvalues --- 0.53470 0.53804 0.54561 0.55795 0.60167 Eigenvalues --- 0.63555 0.67367 1.29207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.94347011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96813675D-03 Skip linear search -- no minimum in search direction. 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 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 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-0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.166852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902443 8.102873 6.706423 2 9 0 -1.699278 11.030194 3.033314 3 9 0 2.320436 9.171556 -0.074985 4 8 0 1.177584 8.315606 4.491146 5 7 0 1.079835 11.286288 4.981160 6 7 0 2.365000 11.070284 5.328384 7 7 0 2.159992 13.023986 4.212443 8 7 0 -0.480229 7.326222 6.511741 9 7 0 3.576367 4.014597 12.029181 10 6 0 2.968599 12.139600 4.846971 11 6 0 0.978616 12.447409 4.314600 12 6 0 0.046884 10.313647 5.240528 13 6 0 0.063546 9.133607 4.239016 14 6 0 -1.257827 8.318819 4.395547 15 6 0 -1.261720 7.089069 3.486860 16 6 0 -1.427504 7.895022 5.824003 17 6 0 -2.170445 7.374841 8.072033 18 6 0 -0.877059 7.027929 7.795431 19 6 0 2.820371 4.524950 11.313518 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208786 6.272130 10.078869 22 6 0 0.686816 5.661125 10.934425 23 6 0 1.889666 5.153229 10.432865 24 6 0 2.180759 5.263834 9.070539 25 6 0 1.275256 5.874576 8.223251 26 6 0 0.192236 9.629927 2.811446 27 6 0 1.221020 9.172602 1.994432 28 6 0 1.316976 9.629082 0.693063 29 6 0 0.422667 10.534033 0.153054 30 6 0 -0.605854 11.000348 0.960012 31 6 0 -0.699051 10.542219 2.258823 32 1 0 4.029071 12.289097 4.964814 33 1 0 0.039486 12.822856 3.943743 34 1 0 0.993769 7.855472 5.327941 35 1 0 -2.085065 8.974374 4.124949 36 1 0 -2.727322 7.232083 8.981708 37 1 0 -1.126499 6.675033 10.482836 38 1 0 0.465388 5.580096 11.988530 39 1 0 3.109680 4.870391 8.684134 40 1 0 1.494085 5.955012 7.169070 41 1 0 1.937965 8.466339 2.381130 42 1 0 0.532954 10.865633 -0.868449 43 1 0 -1.330831 11.713249 0.596396 44 1 0 -0.907595 10.831387 5.208785 45 1 0 0.198765 9.920688 6.242959 46 1 0 -0.410918 6.452191 3.721433 47 1 0 -2.176942 6.517092 3.627401 48 1 0 -1.196982 7.386885 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848561 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647508 4.215518 4.784173 0.000000 5 N 5.382305 3.403404 5.619234 3.012411 0.000000 6 N 6.200844 4.667687 5.727438 3.114349 1.348655 7 N 7.487692 4.501057 5.766194 4.817845 2.185693 8 N 2.551119 5.225414 7.391478 2.794644 4.523119 9 N 9.328490 12.568876 13.216748 9.004155 10.429993 10 C 7.363550 5.129250 5.784034 4.237602 2.076915 11 C 6.297494 3.289575 5.639163 4.140356 1.342665 12 C 3.966724 2.904189 5.893054 2.414999 1.442322 13 C 3.993445 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753046 3.991193 5.464003 2.909156 5.033136 16 C 1.731274 4.206080 7.104552 2.956330 4.300909 17 C 1.711941 6.242779 9.474708 4.991702 5.951238 18 C 2.538429 6.274705 8.761425 4.098533 5.466551 19 C 8.171747 11.458935 12.310113 7.975750 9.425705 20 C 3.975516 7.546840 9.489558 4.772255 6.241996 21 C 4.688369 8.631372 10.858379 6.109049 7.265602 22 C 6.059778 9.846212 11.670431 6.985913 8.199896 23 C 6.749154 10.108046 11.258216 6.768436 8.245686 24 C 6.283958 9.206176 9.946376 5.593793 7.362405 25 C 4.971844 7.897068 8.990172 4.460580 6.311574 26 C 5.203824 2.363852 3.615359 2.349413 2.870370 27 C 6.352175 3.613594 2.343332 2.640058 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603297 29 C 7.740385 3.611749 2.347312 4.930554 4.930352 30 C 6.833076 2.344152 3.602621 4.780941 4.369547 31 C 5.530506 1.355880 4.054957 3.669173 3.336044 32 H 8.282727 6.174910 6.167502 4.913651 3.115106 33 H 6.210120 2.658161 5.889389 4.680835 2.125935 34 H 4.140276 4.753596 5.716969 0.972490 3.449371 35 H 2.844579 2.359427 6.089890 3.348575 4.011813 36 H 2.442511 7.132034 10.548227 6.048757 6.850942 37 H 4.410669 8.648172 11.383391 6.625756 7.509995 38 H 6.753320 10.704449 12.722742 8.012553 9.057671 39 H 7.106750 9.643703 9.790050 5.760525 7.680887 40 H 4.914957 7.284196 7.969024 3.583833 5.777634 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764330 4.498188 2.587387 5.970213 5.890157 43 H 7.268921 2.557516 4.499190 5.745015 5.021928 44 H 3.696908 2.323566 6.410417 3.345464 2.051494 45 H 3.624465 3.890423 6.706647 2.569674 2.057495 46 H 4.224051 4.805361 5.409994 2.566733 5.213229 47 H 3.538563 4.577029 6.401582 3.903019 5.931652 48 H 4.648394 3.725023 4.678876 3.271174 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849089 6.687455 0.000000 9 N 9.805652 12.011519 7.606903 0.000000 10 C 1.318912 1.355953 6.150975 10.861363 0.000000 11 C 2.201429 1.318532 5.760401 11.720724 2.082834 12 C 2.440057 3.587216 3.289155 9.910655 3.467768 13 C 3.199082 4.419370 2.954253 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691606 6.888963 3.133190 10.287406 6.727062 16 C 4.971017 6.463244 1.301480 8.865702 6.188437 17 C 6.461746 8.097033 2.300805 7.744424 7.714514 18 C 5.739155 7.616704 1.376340 6.843816 7.043556 19 C 8.880911 11.094817 6.465148 1.159381 9.991051 20 C 6.218566 8.288062 2.455724 5.377842 7.513918 21 C 7.225909 9.252763 3.729503 4.819497 8.479136 22 C 7.968877 10.078046 4.867717 3.501293 9.177923 23 C 7.828998 10.035713 5.070849 2.586439 9.009755 24 C 6.910320 9.155407 4.228681 3.501696 8.107736 25 C 6.046749 8.245204 2.849257 4.820761 7.315545 26 C 3.623604 4.165872 4.410381 11.311539 4.260283 27 C 4.003139 4.542509 5.168119 11.526008 4.471474 28 C 4.966046 4.962064 6.510770 12.850481 5.126939 29 C 5.553761 5.069201 7.179010 13.910114 5.576062 30 C 5.283326 4.724756 6.658580 13.741113 5.402134 31 C 4.369149 4.260272 5.336463 12.503957 4.764639 32 H 2.094474 2.144663 6.881636 10.889333 1.077422 33 H 3.224400 2.146904 6.089147 12.468731 3.140440 34 H 3.495037 5.414604 1.963202 8.144247 4.741839 35 H 5.064007 5.867497 3.314918 10.914581 6.006621 36 H 7.349170 8.954209 3.340512 7.705570 8.580402 37 H 7.620838 9.509367 4.075697 5.620147 8.854056 38 H 8.837886 10.897279 5.825664 3.482906 10.014740 39 H 7.089025 9.347675 4.861876 3.484182 8.221017 40 H 5.505690 7.691259 2.492030 5.632210 6.768712 41 H 3.955906 4.916822 4.920313 10.751151 4.542623 42 H 6.465215 5.755102 8.247495 14.918040 6.342033 43 H 6.038566 5.194196 7.413558 14.630735 6.060880 44 H 3.283482 3.900035 3.763844 10.634489 4.106971 45 H 2.617363 4.195219 2.695280 8.931431 3.813703 46 H 5.622704 7.073836 2.924817 9.531998 6.710782 47 H 6.652378 7.841615 3.442811 10.485845 7.718584 48 H 5.881075 6.795665 4.132940 11.228247 6.762013 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866521 3.896883 2.549942 1.529056 0.000000 16 C 5.365812 2.892059 2.503898 1.499627 2.477757 17 C 7.054490 4.644410 4.772420 3.903910 4.683082 18 C 6.703020 4.263466 4.238715 3.656582 4.326140 19 C 10.730436 8.836427 8.881913 8.881636 9.192103 20 C 7.544261 5.242703 5.250235 4.912801 5.438266 21 C 8.530580 6.309420 6.508925 6.131034 6.725374 22 C 9.484771 7.380782 7.568031 7.321332 7.829562 23 C 9.563903 7.548915 7.585637 7.508454 7.869288 24 C 8.698727 6.687527 6.542274 6.558381 6.808790 25 C 7.652952 5.487338 5.288067 5.200207 5.508597 26 C 3.288779 2.527655 1.516856 2.516161 3.004352 27 C 4.020733 3.635618 2.525752 3.555134 3.568256 28 C 4.601411 4.770870 3.793463 4.696252 4.572377 29 C 4.613952 5.106092 4.334196 5.072473 5.081260 30 C 3.982184 4.384112 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119501 6.636148 7.564199 33 H 1.077247 2.824507 3.701125 4.708874 5.897304 34 H 4.702443 2.635689 1.919557 2.480672 3.010678 35 H 4.635092 2.753793 2.157521 1.089632 2.153933 36 H 7.919311 5.584683 5.822187 4.936930 5.688743 37 H 8.706260 6.488308 6.815136 6.306693 7.009522 38 H 10.310799 8.253313 8.534862 8.253694 8.805583 39 H 9.002525 7.132193 6.871172 7.025578 7.144461 40 H 7.110902 4.981101 4.553583 4.566512 4.737005 41 H 4.528529 3.894212 2.722211 3.780572 3.654791 42 H 5.437337 6.153093 5.413544 6.115784 6.037549 43 H 4.438196 5.042316 4.676273 5.095197 5.453677 44 H 2.639864 1.086321 2.183123 2.664023 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212739 46 H 6.182661 4.174695 2.771823 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818007 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015207 2.496380 3.708475 1.398864 22 C 5.964651 4.392500 3.763927 2.446766 2.417166 23 C 6.305764 5.195536 4.257385 1.427058 2.791404 24 C 5.521115 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828302 7.188269 6.530938 10.535841 7.363987 28 C 6.071711 8.467166 7.875495 11.878822 8.740172 29 C 6.522820 8.911507 8.508113 12.900156 9.518453 30 C 5.828942 8.134684 7.910539 12.683252 9.047373 31 C 4.499867 6.781644 6.560179 11.427220 7.714894 32 H 7.058351 8.499336 7.730614 10.101929 8.036082 33 H 5.474576 7.183832 7.018314 11.441247 8.011375 34 H 2.471883 4.215839 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157498 5.875939 4.619399 2.667713 3.397195 40 H 3.756132 4.032374 2.676902 4.580454 2.144324 41 H 4.848315 7.103293 6.269613 9.803098 6.921676 42 H 7.580029 9.971269 9.580132 13.922530 10.586925 43 H 6.474263 8.684002 8.601409 13.555841 9.809055 44 H 3.044838 4.662691 4.599779 9.536071 5.744263 45 H 2.631273 3.929377 3.454797 7.854767 4.314313 46 H 2.745179 4.782775 4.140800 8.473207 5.014653 47 H 2.699150 4.526647 4.395808 9.381800 5.560735 48 H 3.427842 5.713704 5.375102 10.150653 6.475178 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015677 9.054214 9.000452 7.886269 6.675570 27 C 8.707193 9.619736 9.370678 8.140691 7.048269 28 C 10.084167 11.001240 10.734290 9.485969 8.414379 29 C 10.820553 11.834398 11.695284 10.506542 9.357646 30 C 10.279459 11.387152 11.408390 10.317628 9.086625 31 C 8.923405 10.050462 10.127074 9.085930 7.826824 32 H 8.961969 9.525594 9.241063 8.344313 7.703700 33 H 8.978498 10.028911 10.215432 9.381253 8.253478 34 H 5.150188 6.028437 5.845084 4.704527 3.519376 35 H 6.802332 8.064113 8.377914 7.511606 6.139754 36 H 2.910034 4.235251 5.267264 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287236 9.088094 8.706863 7.420457 6.425480 42 H 11.895135 12.900326 12.735459 11.527310 10.398109 43 H 10.990090 12.148002 12.254044 11.213265 9.952422 44 H 6.707674 7.877609 8.207141 7.446390 6.198534 45 H 5.309640 6.355464 6.568342 5.797396 4.631566 46 H 6.363197 7.338805 7.212719 6.061511 4.841816 47 H 6.749451 7.894707 8.044362 7.084346 5.783799 48 H 7.780927 8.868499 8.852823 7.736640 6.467093 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140962 5.140123 5.716555 6.264139 6.259540 33 H 3.391198 4.303509 4.732768 4.444645 3.555369 34 H 3.181807 3.591484 4.973152 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949466 4.038497 36 H 7.235027 8.256939 9.529091 9.938332 9.113070 37 H 8.325905 9.154327 10.513640 11.135359 10.472039 38 H 10.034671 10.647021 12.029424 12.830503 12.335108 39 H 8.102662 8.174849 9.471860 10.586605 10.537724 40 H 5.847110 6.099535 7.447739 8.446292 8.271491 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668931 6.124808 5.451845 46 H 3.360042 3.611980 4.716914 5.485402 5.324395 47 H 3.996064 4.611341 5.522887 5.913110 5.448199 48 H 2.664159 3.039034 3.795495 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720936 0.000000 33 H 2.930136 4.152623 0.000000 34 H 4.416303 5.385346 5.244193 0.000000 35 H 2.803854 7.005386 4.399701 3.489749 0.000000 36 H 7.763251 9.346533 8.018295 5.252156 5.199633 37 H 9.097925 9.409898 9.050690 5.697537 6.828510 38 H 10.983887 10.346164 10.833169 7.058326 8.936545 39 H 9.378736 8.349600 9.753927 4.965060 8.038297 40 H 7.068440 7.169765 7.725663 2.692921 5.585117 41 H 3.358287 5.065731 5.002522 3.154102 4.414043 42 H 3.376724 6.948097 5.218374 6.904250 5.946840 43 H 2.129348 6.938533 3.783350 6.532513 4.530010 44 H 2.971428 5.153165 2.542290 3.533476 2.451456 45 H 4.131067 4.681267 3.705988 2.394662 3.255359 46 H 4.353227 7.438346 6.390436 2.554058 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199622 7.596612 5.773580 3.653534 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264139 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768317 4.285667 4.942264 2.466164 0.000000 41 H 8.176547 8.845189 10.139083 7.350620 5.424773 42 H 10.993529 12.213377 13.901200 11.568676 9.467823 43 H 9.609604 11.098066 13.062262 11.487138 9.183544 44 H 5.522802 6.718543 8.684819 7.984361 5.778393 45 H 4.826109 5.501560 7.205790 6.319672 4.273420 46 H 5.800383 6.802815 8.359028 6.286899 3.970192 47 H 5.429800 6.937245 8.818636 7.498703 5.131841 48 H 6.718278 8.072713 9.857307 7.990358 5.624805 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478133 7.181694 6.118547 1.767179 0.000000 46 H 3.372011 6.437110 6.187959 4.651480 4.331314 47 H 4.720722 6.816598 6.074779 4.767091 4.906078 48 H 3.316143 5.104178 4.705438 4.427652 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971295857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572789768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000014 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2364. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000135 0.000005439 0.000002021 2 9 0.000002754 0.000004179 0.000001951 3 9 -0.000002559 -0.000002194 -0.000001171 4 8 -0.000001073 -0.000001241 -0.000000527 5 7 0.000004518 -0.000001046 0.000000034 6 7 0.000004667 -0.000003649 -0.000000655 7 7 0.000006809 -0.000003032 -0.000000144 8 7 -0.000001374 0.000001141 0.000000367 9 7 -0.000003596 -0.000007211 -0.000003234 10 6 0.000005940 -0.000004583 -0.000000905 11 6 0.000006183 -0.000000591 0.000000391 12 6 0.000002913 0.000000407 0.000000580 13 6 0.000000413 0.000000764 0.000000296 14 6 -0.000001070 0.000003033 0.000001068 15 6 -0.000003836 0.000003276 0.000000753 16 6 -0.000001042 0.000003021 0.000000922 17 6 -0.000000192 0.000003795 0.000001365 18 6 -0.000001074 0.000001517 0.000000567 19 6 -0.000002981 -0.000005850 -0.000002427 20 6 -0.000001619 -0.000000250 -0.000000312 21 6 -0.000000858 -0.000000108 -0.000000282 22 6 -0.000001460 -0.000001817 -0.000000899 23 6 -0.000002722 -0.000003830 -0.000001871 24 6 -0.000003368 -0.000004091 -0.000002111 25 6 -0.000002876 -0.000002289 -0.000001195 26 6 0.000000199 0.000000885 0.000000300 27 6 -0.000001159 -0.000000751 -0.000000455 28 6 -0.000001235 -0.000000646 -0.000000344 29 6 0.000000023 0.000001083 0.000000384 30 6 0.000001374 0.000002694 0.000001182 31 6 0.000001459 0.000002526 0.000001160 32 1 0.000006307 -0.000006381 -0.000001575 33 1 0.000006617 0.000000807 0.000001230 34 1 -0.000001253 -0.000001089 -0.000000645 35 1 -0.000000109 0.000004582 0.000001716 36 1 0.000000087 0.000004572 0.000001749 37 1 0.000000104 0.000001446 0.000000558 38 1 -0.000000807 -0.000001736 -0.000000743 39 1 -0.000004272 -0.000005669 -0.000002685 40 1 -0.000003388 -0.000002466 -0.000001365 41 1 -0.000002165 -0.000002080 -0.000001084 42 1 -0.000000089 0.000001120 0.000000415 43 1 0.000002362 0.000004068 0.000001850 44 1 0.000003869 0.000002248 0.000001351 45 1 0.000003013 0.000000052 0.000000442 46 1 -0.000004812 0.000001716 0.000000012 47 1 -0.000004755 0.000004840 0.000001203 48 1 -0.000004003 0.000003391 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007211 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000057 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 62 DE= 3.64D-12 DEPred=-9.17D-12 R=-3.97D-01 Trust test=-3.97D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00200 0.00236 0.00287 0.00357 0.00690 Eigenvalues --- 0.00844 0.01134 0.01349 0.01688 0.01781 Eigenvalues --- 0.01830 0.01892 0.01949 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02241 Eigenvalues --- 0.02251 0.02258 0.02274 0.02282 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02326 0.02560 Eigenvalues --- 0.02584 0.02681 0.03463 0.03832 0.04727 Eigenvalues --- 0.04838 0.04980 0.05377 0.05449 0.05600 Eigenvalues --- 0.05697 0.05915 0.06017 0.06535 0.06931 Eigenvalues --- 0.07542 0.08267 0.08474 0.09616 0.12757 Eigenvalues --- 0.15082 0.15550 0.15781 0.15898 0.15983 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16033 0.16080 0.16154 0.16559 0.17130 Eigenvalues --- 0.19205 0.19445 0.20726 0.22057 0.22269 Eigenvalues --- 0.22844 0.22915 0.23126 0.23632 0.24033 Eigenvalues --- 0.24297 0.24627 0.24878 0.24991 0.25038 Eigenvalues --- 0.25227 0.25674 0.25814 0.26393 0.26547 Eigenvalues --- 0.29517 0.30005 0.30508 0.31387 0.32618 Eigenvalues --- 0.33704 0.34182 0.34847 0.34962 0.35004 Eigenvalues --- 0.35085 0.35154 0.35379 0.35846 0.35949 Eigenvalues --- 0.35986 0.36001 0.36038 0.36081 0.36181 Eigenvalues --- 0.36397 0.36491 0.36613 0.37108 0.38520 Eigenvalues --- 0.39205 0.40262 0.41647 0.42403 0.42925 Eigenvalues --- 0.43243 0.43902 0.46108 0.46384 0.46836 Eigenvalues --- 0.47134 0.47373 0.47617 0.48042 0.48338 Eigenvalues --- 0.48838 0.49416 0.50482 0.52219 0.52853 Eigenvalues --- 0.53480 0.53814 0.54549 0.55826 0.60185 Eigenvalues --- 0.63552 0.67419 1.29209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-6.56773942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00325185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94847 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 -0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 0.00000 0.00000 0.00000 0.00000 1.91613 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 -0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 -0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98932 A46 2.08560 0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13299 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24163 -0.00000 0.00000 0.00000 0.00000 1.24163 D6 -0.85335 0.00000 0.00000 0.00000 0.00000 -0.85335 D7 -2.93645 -0.00000 0.00000 0.00000 0.00000 -2.93645 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07614 D10 -0.00819 -0.00000 0.00000 0.00000 0.00000 -0.00819 D11 -3.13736 0.00000 0.00000 -0.00000 -0.00000 -3.13737 D12 -3.07208 -0.00000 0.00000 -0.00000 -0.00000 -3.07208 D13 0.08193 -0.00000 0.00000 -0.00001 -0.00001 0.08192 D14 -1.34929 -0.00000 0.00000 0.00001 0.00001 -1.34927 D15 2.79535 -0.00000 0.00000 0.00001 0.00001 2.79536 D16 0.74826 0.00000 0.00000 0.00001 0.00001 0.74828 D17 1.70617 0.00000 0.00000 0.00002 0.00002 1.70619 D18 -0.43238 0.00000 0.00000 0.00002 0.00002 -0.43236 D19 -2.47946 0.00000 0.00000 0.00002 0.00002 -2.47945 D20 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00284 D21 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D24 0.00591 0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D26 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D27 -3.13873 -0.00000 0.00000 -0.00001 -0.00001 -3.13874 D28 0.01058 -0.00000 0.00000 0.00000 0.00000 0.01058 D29 -3.13852 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0.00000 0.00000 0.00000 3.13700 D85 0.00448 -0.00000 0.00000 -0.00000 -0.00000 0.00448 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12347 0.00000 0.00000 0.00000 0.00000 -3.12347 D88 0.01085 0.00000 0.00000 0.00000 0.00000 0.01086 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D91 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D92 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D93 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D94 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D95 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D97 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D98 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.300423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902426 8.102899 6.706427 2 9 0 -1.699284 11.030174 3.033308 3 9 0 2.320468 9.171586 -0.074971 4 8 0 1.177593 8.315608 4.491151 5 7 0 1.079811 11.286297 4.981161 6 7 0 2.364981 11.070305 5.328370 7 7 0 2.159936 13.024018 4.212455 8 7 0 -0.480227 7.326204 6.511734 9 7 0 3.576349 4.014558 12.029173 10 6 0 2.968562 12.139635 4.846964 11 6 0 0.978569 12.447425 4.314617 12 6 0 0.046874 10.313640 5.240528 13 6 0 0.063552 9.133602 4.239016 14 6 0 -1.257818 8.318804 4.395540 15 6 0 -1.261696 7.089052 3.486857 16 6 0 -1.427499 7.895013 5.823997 17 6 0 -2.170429 7.374872 8.072039 18 6 0 -0.877052 7.027934 7.795430 19 6 0 2.820358 4.524919 11.313511 20 6 0 0.069208 6.385525 8.712602 21 6 0 -0.208744 6.272208 10.078882 22 6 0 0.686853 5.661194 10.934436 23 6 0 1.889658 5.153209 10.432860 24 6 0 2.180713 5.263734 9.070518 25 6 0 1.275215 5.874488 8.223232 26 6 0 0.192244 9.629926 2.811447 27 6 0 1.221039 9.172614 1.994439 28 6 0 1.316998 9.629099 0.693072 29 6 0 0.422685 10.534044 0.153060 30 6 0 -0.605846 11.000346 0.960013 31 6 0 -0.699047 10.542212 2.258822 32 1 0 4.029033 12.289146 4.964799 33 1 0 0.039430 12.822862 3.943772 34 1 0 0.993777 7.855470 5.327943 35 1 0 -2.085059 8.974353 4.124934 36 1 0 -2.727301 7.232129 8.981720 37 1 0 -1.126421 6.675185 10.482859 38 1 0 0.465456 5.580228 11.988552 39 1 0 3.109599 4.870222 8.684102 40 1 0 1.494012 5.954864 7.169040 41 1 0 1.937988 8.466357 2.381139 42 1 0 0.532975 10.865648 -0.868441 43 1 0 -1.330828 11.713241 0.596395 44 1 0 -0.907612 10.831367 5.208786 45 1 0 0.198760 9.920682 6.242960 46 1 0 -0.410896 6.452176 3.721441 47 1 0 -2.176918 6.517072 3.627388 48 1 0 -1.196947 7.386865 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848534 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647499 4.215518 4.784175 0.000000 5 N 5.382265 3.403395 5.619227 3.012418 0.000000 6 N 6.200816 4.667673 5.727409 3.114351 1.348655 7 N 7.487644 4.501042 5.766197 4.817862 2.185693 8 N 2.551119 5.225413 7.391482 2.794646 4.523130 9 N 9.328488 12.568880 13.216750 9.004157 10.430022 10 C 7.363514 5.129233 5.784011 4.237612 2.076915 11 C 6.297442 3.289567 5.639176 4.140373 1.342665 12 C 3.966686 2.904188 5.893051 2.414999 1.442322 13 C 3.993431 2.856275 4.868840 1.404910 2.493524 14 C 2.844565 3.066284 5.789373 2.437289 3.822758 15 C 3.753067 3.991195 5.464016 2.909154 5.033137 16 C 1.731274 4.206072 7.104556 2.956329 4.300905 17 C 1.711941 6.242758 9.474710 4.991693 5.951205 18 C 2.538428 6.274695 8.761427 4.098528 5.466542 19 C 8.171746 11.458938 12.310115 7.975751 9.425730 20 C 3.975515 7.546834 9.489560 4.772252 6.241998 21 C 4.688369 8.631341 10.858362 6.109022 7.265550 22 C 6.059778 9.846188 11.670416 6.985891 8.199859 23 C 6.749152 10.108046 11.258217 6.768435 8.245705 24 C 6.283955 9.206199 9.946397 5.593817 7.362479 25 C 4.971841 7.897092 8.990194 4.460609 6.311647 26 C 5.203812 2.363853 3.615359 2.349414 2.870366 27 C 6.352171 3.613595 2.343332 2.640060 3.661709 28 C 7.502883 4.066654 1.343935 4.021205 4.603289 29 C 7.740377 3.611749 2.347312 4.930555 4.930341 30 C 6.833063 2.344152 3.602620 4.780942 4.369535 31 C 5.530489 1.355880 4.054957 3.669173 3.336035 32 H 8.282696 6.174891 6.167468 4.913660 3.115106 33 H 6.210059 2.658158 5.889418 4.680852 2.125935 34 H 4.140270 4.753596 5.716971 0.972490 3.449382 35 H 2.844578 2.359422 6.089892 3.348575 4.011809 36 H 2.442513 7.132010 10.548228 6.048747 6.850902 37 H 4.410670 8.648116 11.383358 6.625710 7.509893 38 H 6.753322 10.704411 12.722717 8.012520 9.057604 39 H 7.106747 9.643746 9.790087 5.760570 7.681004 40 H 4.914951 7.284243 7.969067 3.583898 5.777764 41 H 6.501525 4.497581 2.583818 2.247904 3.930476 42 H 8.764324 4.498188 2.587387 5.970214 5.890146 43 H 7.268905 2.557516 4.499190 5.745016 5.021916 44 H 3.696856 2.323568 6.410418 3.345463 2.051493 45 H 3.624430 3.890425 6.706642 2.569672 2.057496 46 H 4.224068 4.805366 5.410017 2.566734 5.213235 47 H 3.538600 4.577025 6.401593 3.903019 5.931652 48 H 4.648414 3.725029 4.678884 3.271166 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849109 6.687468 0.000000 9 N 9.805699 12.011564 7.606901 0.000000 10 C 1.318912 1.355953 6.150994 10.861418 0.000000 11 C 2.201430 1.318531 5.760409 11.720754 2.082834 12 C 2.440058 3.587216 3.289159 9.910667 3.467768 13 C 3.199077 4.419375 2.954256 9.961471 4.224325 14 C 4.643879 5.818385 2.463368 10.008400 5.715315 15 C 5.691603 6.888969 3.133180 10.287389 6.727063 16 C 4.971019 6.463238 1.301480 8.865700 6.188437 17 C 6.461726 8.096994 2.300805 7.744422 7.714487 18 C 5.739158 7.616694 1.376340 6.843815 7.043556 19 C 8.880955 11.094856 6.465147 1.159381 9.991101 20 C 6.218582 8.288067 2.455723 5.377841 7.513933 21 C 7.225867 9.252705 3.729498 4.819497 8.479088 22 C 7.968850 10.078005 4.867713 3.501293 9.177893 23 C 7.829034 10.035742 5.070847 2.586439 9.009796 24 C 6.910419 9.155502 4.228683 3.501697 8.107844 25 C 6.046845 8.245293 2.849261 4.820761 7.315647 26 C 3.623587 4.165873 4.410382 11.311542 4.260271 27 C 4.003116 4.542515 5.168122 11.526010 4.471460 28 C 4.966018 4.962064 6.510773 12.850483 5.126916 29 C 5.553731 5.069192 7.179012 13.910117 5.576034 30 C 5.283300 4.724742 6.658581 13.741117 5.402107 31 C 4.369128 4.260262 5.336464 12.503961 4.764619 32 H 2.094475 2.144663 6.881659 10.889403 1.077422 33 H 3.224400 2.146905 6.089148 12.468750 3.140440 34 H 3.495049 5.414622 1.963204 8.144247 4.741855 35 H 5.064004 5.867490 3.314919 10.914582 6.006615 36 H 7.349143 8.954159 3.340512 7.705565 8.580366 37 H 7.620743 9.509247 4.075687 5.620149 8.853949 38 H 8.837826 10.897200 5.825658 3.482905 10.014672 39 H 7.089176 9.347827 4.861880 3.484181 8.221185 40 H 5.505851 7.691410 2.492037 5.632211 6.768880 41 H 3.955887 4.916834 4.920318 10.751153 4.542614 42 H 6.465184 5.755091 8.247498 14.918043 6.342001 43 H 6.038540 5.194176 7.413558 14.630739 6.060850 44 H 3.283483 3.900032 3.763841 10.634495 4.106970 45 H 2.617369 4.195218 2.695289 8.931443 3.813706 46 H 5.622706 7.073852 2.924802 9.531973 6.710791 47 H 6.652377 7.841617 3.442805 10.485830 7.718584 48 H 5.881064 6.795668 4.132930 11.228226 6.762007 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438662 1.547836 0.000000 14 C 4.696114 2.528952 1.560261 0.000000 15 C 5.866527 3.896882 2.549943 1.529055 0.000000 16 C 5.365803 2.892052 2.503896 1.499626 2.477758 17 C 7.054446 4.644378 4.772407 3.903910 4.683096 18 C 6.703004 4.263452 4.238709 3.656581 4.326140 19 C 10.730461 8.836437 8.881915 8.881633 9.192087 20 C 7.544259 5.242697 5.250231 4.912799 5.438260 21 C 8.530519 6.309372 6.508898 6.131026 6.725380 22 C 9.484726 7.380746 7.568010 7.321325 7.829563 23 C 9.563920 7.548921 7.585637 7.508451 7.869274 24 C 8.698802 6.687573 6.542298 6.558382 6.808762 25 C 7.653024 5.487387 5.288094 5.200209 5.508570 26 C 3.288788 2.527654 1.516856 2.516162 3.004358 27 C 4.020747 3.635616 2.525752 3.555138 3.568265 28 C 4.601422 4.770867 3.793463 4.696256 4.572389 29 C 4.613957 5.106089 4.334196 5.072476 5.081271 30 C 3.982183 4.384110 3.832060 4.406651 4.702478 31 C 3.266577 3.082080 2.546941 3.133900 3.707959 32 H 3.122998 4.453790 5.119498 6.636148 7.564199 33 H 1.077247 2.824505 3.701134 4.708873 5.897312 34 H 4.702458 2.635691 1.919558 2.480672 3.010674 35 H 4.635087 2.753793 2.157522 1.089632 2.153933 36 H 7.919257 5.584646 5.822173 4.936931 5.688760 37 H 8.706144 6.488220 6.815088 6.306679 7.009539 38 H 10.310721 8.253255 8.534829 8.253685 8.805591 39 H 9.002649 7.132270 6.871215 7.025583 7.144423 40 H 7.111031 4.981194 4.553640 4.566518 4.736960 41 H 4.528546 3.894210 2.722211 3.780577 3.654800 42 H 5.437340 6.153090 5.413544 6.115787 6.037561 43 H 4.438189 5.042313 4.676272 5.095197 5.453685 44 H 2.639860 1.086321 2.183122 2.664017 4.134651 45 H 3.272772 1.087361 2.157213 2.846155 4.212739 46 H 6.182676 4.174695 2.771827 2.157773 1.088348 47 H 6.752664 4.686299 3.498574 2.163571 1.088366 48 H 5.818015 4.236219 2.805291 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598282 5.684437 0.000000 20 C 3.586464 2.530830 1.466050 4.218461 0.000000 21 C 4.714118 3.015210 2.496379 3.708475 1.398863 22 C 5.964648 4.392501 3.763926 2.446766 2.417165 23 C 6.305763 5.195533 4.257384 1.427059 2.791403 24 C 5.521116 4.938248 3.753422 2.446632 2.417638 25 C 4.140473 3.761180 2.479054 3.709262 1.398247 26 C 3.835224 6.192038 5.723097 10.259296 6.735347 27 C 4.828305 7.188266 6.530937 10.535843 7.363986 28 C 6.071713 8.467163 7.875494 11.878824 8.740172 29 C 6.522820 8.911501 8.508110 12.900158 9.518451 30 C 5.828940 8.134673 7.910533 12.683254 9.047370 31 C 4.499863 6.781630 6.560172 11.427222 7.714890 32 H 7.058354 8.499316 7.730620 10.101992 8.036105 33 H 5.474561 7.183779 7.018290 11.441262 8.011363 34 H 2.471884 4.215832 3.205200 7.089146 3.804140 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207351 6.598693 2.934216 37 H 4.825311 2.718744 2.721928 4.570633 2.155746 38 H 6.851515 5.050516 4.634701 2.667381 3.396670 39 H 6.157501 5.875933 4.619399 2.667712 3.397195 40 H 3.756135 4.032365 2.676900 4.580456 2.144323 41 H 4.848320 7.103294 6.269614 9.803100 6.921678 42 H 7.580029 9.971264 9.580130 13.922532 10.586924 43 H 6.474259 8.683988 8.601402 13.555843 9.809051 44 H 3.044822 4.662648 4.599757 9.536074 5.744251 45 H 2.631271 3.929344 3.454783 7.854777 4.314308 46 H 2.745177 4.782785 4.140795 8.473183 5.014641 47 H 2.699155 4.526675 4.395817 9.381786 5.560736 48 H 3.427843 5.713716 5.375100 10.150634 6.475170 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015651 9.054194 9.000452 7.886292 6.675594 27 C 8.707172 9.619718 9.370679 8.140713 7.048294 28 C 10.084147 11.001222 10.734290 9.485990 8.414402 29 C 10.820531 11.834379 11.695285 10.506564 9.357668 30 C 10.279433 11.387130 11.408391 10.317651 9.086648 31 C 8.923377 10.050439 10.127074 9.085953 7.826848 32 H 8.961927 9.525570 9.241115 8.344437 7.703813 33 H 8.978431 10.028860 10.215439 9.381313 8.253536 34 H 5.150164 6.028417 5.845083 4.704549 3.519403 35 H 6.802325 8.064107 8.377914 7.511611 6.139760 36 H 2.910041 4.235255 5.267260 5.288767 4.294022 37 H 1.080610 2.126043 3.378704 3.863164 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862950 3.399903 2.150928 1.080277 2.141475 40 H 3.386335 3.862118 3.384037 2.136548 1.079655 41 H 8.287218 9.088078 8.706864 7.420478 6.425504 42 H 11.895113 12.900307 12.735460 11.527332 10.398131 43 H 10.990062 12.147980 12.254044 11.213288 9.952445 44 H 6.707621 7.877568 8.207140 7.446426 6.198571 45 H 5.309587 6.355425 6.568348 5.797447 4.631622 46 H 6.363199 7.338801 7.212697 6.061473 4.841778 47 H 6.749476 7.894723 8.044352 7.084311 5.783763 48 H 7.780929 8.868496 8.852806 7.736612 6.467067 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140946 5.140101 5.716523 6.264101 6.259506 33 H 3.391217 4.303535 4.732795 4.444668 3.555385 34 H 3.181808 3.591485 4.973154 5.854940 5.614967 35 H 2.709453 3.938096 4.876512 4.949465 4.038496 36 H 7.235015 8.256934 9.529087 9.938324 9.113057 37 H 8.325859 9.154288 10.513602 11.135316 10.471992 38 H 10.034638 10.646992 12.029395 12.830472 12.335074 39 H 8.102704 8.174890 9.471899 10.586645 10.537765 40 H 5.847161 6.099584 7.447785 8.446337 8.271536 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196980 5.175520 5.236264 4.262826 45 H 3.443815 4.433350 5.668927 6.124805 5.451843 46 H 3.360054 3.611998 4.716935 5.485421 5.324410 47 H 3.996067 4.611349 5.522896 5.913117 5.448202 48 H 2.664161 3.039038 3.795504 4.215047 3.950008 31 32 33 34 35 31 C 0.000000 32 H 5.720912 0.000000 33 H 2.930149 4.152623 0.000000 34 H 4.416304 5.385363 5.244206 0.000000 35 H 2.803852 7.005380 4.399693 3.489751 0.000000 36 H 7.763235 9.346503 8.018231 5.252148 5.199633 37 H 9.097875 9.409795 9.050569 5.697497 6.828496 38 H 10.983852 10.346099 10.833085 7.058298 8.936537 39 H 9.378777 8.349790 9.754032 4.965099 8.038306 40 H 7.068487 7.169947 7.725773 2.692987 5.585127 41 H 3.358287 5.065716 5.002547 3.154104 4.414045 42 H 3.376724 6.948054 5.218397 6.904251 5.946839 43 H 2.129348 6.938496 3.783359 6.532514 4.530007 44 H 2.971430 5.153165 2.542283 3.533475 2.451452 45 H 4.131067 4.681271 3.705981 2.394663 3.255365 46 H 4.353237 7.438354 6.390451 2.554053 3.054014 47 H 4.500981 8.580171 6.691434 3.838815 2.508828 48 H 3.199629 7.596602 5.773594 3.653525 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264160 0.000000 38 H 4.686525 2.449513 0.000000 39 H 6.303696 4.943408 4.291270 0.000000 40 H 4.768302 4.285666 4.942265 2.466167 0.000000 41 H 8.176546 8.845155 10.139057 7.350659 5.424823 42 H 10.993522 12.213336 13.901169 11.568716 9.467866 43 H 9.609588 11.098016 13.062226 11.487180 9.183588 44 H 5.522754 6.718450 8.684758 7.984426 5.778467 45 H 4.826071 5.501464 7.205727 6.319755 4.273526 46 H 5.800396 6.802829 8.359032 6.286848 3.970130 47 H 5.429834 6.937292 8.818667 7.498648 5.131774 48 H 6.718295 8.072724 9.857309 7.990319 5.624764 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245731 4.714972 0.000000 45 H 4.478129 7.181691 6.118546 1.767180 0.000000 46 H 3.372030 6.437130 6.187972 4.651476 4.331313 47 H 4.720731 6.816606 6.074781 4.767085 4.906081 48 H 3.316144 5.104190 4.705449 4.427651 4.776659 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389283 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5977441866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5578935630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000035 0.000016 -0.000022 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3091 1659. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000044 0.000005341 0.000002165 2 9 0.000002863 0.000004126 0.000001907 3 9 -0.000002504 -0.000002247 -0.000001196 4 8 -0.000000717 -0.000001265 -0.000000726 5 7 0.000004383 -0.000001433 0.000000409 6 7 0.000004151 -0.000003463 -0.000000868 7 7 0.000007522 -0.000002878 -0.000000112 8 7 -0.000001438 0.000001246 0.000000059 9 7 -0.000003596 -0.000007225 -0.000003247 10 6 0.000005890 -0.000004168 -0.000001008 11 6 0.000006168 -0.000001367 0.000000403 12 6 0.000003119 0.000000767 0.000000639 13 6 -0.000000208 0.000000808 0.000000342 14 6 -0.000000889 0.000003183 0.000000931 15 6 -0.000003914 0.000003274 0.000000710 16 6 -0.000000707 0.000002970 0.000001260 17 6 -0.000000422 0.000003839 0.000001434 18 6 -0.000001107 0.000001684 0.000000384 19 6 -0.000003102 -0.000005711 -0.000002543 20 6 -0.000001582 -0.000000342 -0.000000349 21 6 -0.000000931 -0.000000120 -0.000000028 22 6 -0.000001522 -0.000001902 -0.000000862 23 6 -0.000002553 -0.000003941 -0.000001821 24 6 -0.000003282 -0.000004042 -0.000002018 25 6 -0.000002776 -0.000002290 -0.000001318 26 6 0.000000227 0.000000783 0.000000430 27 6 -0.000001128 -0.000000822 -0.000000375 28 6 -0.000001314 -0.000000512 -0.000000526 29 6 0.000000072 0.000001025 0.000000435 30 6 0.000001318 0.000002712 0.000001299 31 6 0.000001292 0.000002655 0.000001029 32 1 0.000006280 -0.000006423 -0.000001588 33 1 0.000006485 0.000001039 0.000001194 34 1 -0.000001351 -0.000001232 -0.000000519 35 1 -0.000000070 0.000004523 0.000001710 36 1 0.000000053 0.000004585 0.000001731 37 1 0.000000094 0.000001322 0.000000541 38 1 -0.000000861 -0.000001769 -0.000000766 39 1 -0.000004258 -0.000005605 -0.000002704 40 1 -0.000003348 -0.000002412 -0.000001362 41 1 -0.000002148 -0.000002130 -0.000001060 42 1 -0.000000090 0.000001116 0.000000410 43 1 0.000002394 0.000004050 0.000001849 44 1 0.000003948 0.000002257 0.000001412 45 1 0.000002991 0.000000030 0.000000349 46 1 -0.000004756 0.000001713 0.000000030 47 1 -0.000004719 0.000004874 0.000001218 48 1 -0.000004002 0.000003378 0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007522 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000088 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 63 DE= 2.55D-11 DEPred=-3.30D-11 R=-7.72D-01 Trust test=-7.72D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00177 0.00231 0.00315 0.00347 0.00679 Eigenvalues --- 0.00851 0.01139 0.01365 0.01687 0.01781 Eigenvalues --- 0.01826 0.01894 0.01949 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02239 0.02242 Eigenvalues --- 0.02251 0.02257 0.02274 0.02282 0.02286 Eigenvalues --- 0.02298 0.02313 0.02317 0.02326 0.02576 Eigenvalues --- 0.02584 0.02678 0.03464 0.03845 0.04734 Eigenvalues --- 0.04840 0.04961 0.05370 0.05451 0.05599 Eigenvalues --- 0.05698 0.05914 0.06006 0.06540 0.06910 Eigenvalues --- 0.07575 0.08305 0.08480 0.09615 0.12763 Eigenvalues --- 0.15088 0.15543 0.15809 0.15896 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16034 0.16081 0.16155 0.16567 0.17128 Eigenvalues --- 0.19171 0.19468 0.20697 0.22055 0.22228 Eigenvalues --- 0.22866 0.22877 0.23133 0.23634 0.24019 Eigenvalues --- 0.24283 0.24616 0.24872 0.24988 0.25027 Eigenvalues --- 0.25214 0.25679 0.25840 0.26477 0.26557 Eigenvalues --- 0.29539 0.30025 0.30525 0.31366 0.32638 Eigenvalues --- 0.33732 0.34208 0.34843 0.34962 0.35007 Eigenvalues --- 0.35088 0.35164 0.35381 0.35848 0.35949 Eigenvalues --- 0.35986 0.36002 0.36037 0.36086 0.36183 Eigenvalues --- 0.36399 0.36491 0.36601 0.37113 0.38491 Eigenvalues --- 0.39211 0.40310 0.41631 0.42405 0.42920 Eigenvalues --- 0.43241 0.43934 0.46107 0.46379 0.46844 Eigenvalues --- 0.47196 0.47390 0.47617 0.48039 0.48349 Eigenvalues --- 0.48836 0.49447 0.50510 0.52223 0.52799 Eigenvalues --- 0.53476 0.53806 0.54596 0.55765 0.60158 Eigenvalues --- 0.63547 0.67341 1.29228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.51817968D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42452 0.57548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94847 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 0.00000 2.61223 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60856 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.613515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102889 6.706427 2 9 0 -1.699282 11.030186 3.033310 3 9 0 2.320450 9.171566 -0.074979 4 8 0 1.177588 8.315610 4.491149 5 7 0 1.079824 11.286294 4.981161 6 7 0 2.364989 11.070296 5.328386 7 7 0 2.159970 13.023998 4.212447 8 7 0 -0.480229 7.326214 6.511738 9 7 0 3.576360 4.014577 12.029174 10 6 0 2.968583 12.139616 4.846974 11 6 0 0.978598 12.447415 4.314603 12 6 0 0.046877 10.313646 5.240528 13 6 0 0.063548 9.133606 4.239016 14 6 0 -1.257823 8.318813 4.395544 15 6 0 -1.261709 7.089062 3.486860 16 6 0 -1.427502 7.895020 5.824001 17 6 0 -2.170437 7.374858 8.072038 18 6 0 -0.877056 7.027933 7.795431 19 6 0 2.820366 4.524934 11.313512 20 6 0 0.069206 6.385526 8.712603 21 6 0 -0.208768 6.272161 10.078874 22 6 0 0.686831 5.661151 10.934429 23 6 0 1.889663 5.153218 10.432861 24 6 0 2.180740 5.263792 9.070528 25 6 0 1.275239 5.874540 8.223242 26 6 0 0.192239 9.629927 2.811446 27 6 0 1.221028 9.172607 1.994435 28 6 0 1.316985 9.629087 0.693067 29 6 0 0.422674 10.534035 0.153055 30 6 0 -0.605852 11.000345 0.960010 31 6 0 -0.699050 10.542215 2.258821 32 1 0 4.029054 12.289120 4.964819 33 1 0 0.039466 12.822856 3.943745 34 1 0 0.993772 7.855473 5.327942 35 1 0 -2.085063 8.974365 4.124942 36 1 0 -2.727311 7.232108 8.981715 37 1 0 -1.126466 6.675094 10.482846 38 1 0 0.465417 5.580147 11.988538 39 1 0 3.109646 4.870321 8.684118 40 1 0 1.494055 5.954952 7.169056 41 1 0 1.937975 8.466347 2.381136 42 1 0 0.532963 10.865635 -0.868447 43 1 0 -1.330831 11.713242 0.596392 44 1 0 -0.907604 10.831381 5.208783 45 1 0 0.198760 9.920688 6.242959 46 1 0 -0.410907 6.452185 3.721439 47 1 0 -2.176930 6.517082 3.627398 48 1 0 -1.196965 7.386875 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848550 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382285 3.403402 5.619232 3.012412 0.000000 6 N 6.200827 4.667685 5.727434 3.114351 1.348655 7 N 7.487670 4.501053 5.766195 4.817848 2.185693 8 N 2.551119 5.225415 7.391479 2.794645 4.523125 9 N 9.328490 12.568880 13.216746 9.004156 10.430007 10 C 7.363530 5.129247 5.784031 4.237605 2.076915 11 C 6.297471 3.289573 5.639164 4.140359 1.342665 12 C 3.966705 2.904189 5.893054 2.414999 1.442322 13 C 3.993438 2.856275 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789370 2.437289 3.822758 15 C 3.753057 3.991195 5.464007 2.909155 5.033137 16 C 1.731274 4.206077 7.104553 2.956329 4.300907 17 C 1.711941 6.242771 9.474708 4.991698 5.951222 18 C 2.538429 6.274702 8.761425 4.098531 5.466547 19 C 8.171747 11.458939 12.310111 7.975750 9.425717 20 C 3.975516 7.546839 9.489558 4.772254 6.241997 21 C 4.688369 8.631362 10.858371 6.109037 7.265582 22 C 6.059778 9.846205 11.670423 6.985903 8.199882 23 C 6.749153 10.108048 11.258214 6.768435 8.245695 24 C 6.283957 9.206187 9.946382 5.593802 7.362436 25 C 4.971843 7.897079 8.990179 4.460592 6.311605 26 C 5.203818 2.363852 3.615359 2.349414 2.870369 27 C 6.352173 3.613595 2.343332 2.640059 3.661713 28 C 7.502885 4.066654 1.343935 4.021204 4.603295 29 C 7.740381 3.611749 2.347312 4.930554 4.930350 30 C 6.833070 2.344152 3.602620 4.780941 4.369545 31 C 5.530499 1.355880 4.054957 3.669173 3.336043 32 H 8.282709 6.174907 6.167498 4.913654 3.115106 33 H 6.210095 2.658158 5.889393 4.680837 2.125935 34 H 4.140272 4.753596 5.716969 0.972490 3.449375 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132024 10.548227 6.048752 6.850922 37 H 4.410669 8.648152 11.383377 6.625737 7.509954 38 H 6.753321 10.704436 12.722730 8.012539 9.057645 39 H 7.106749 9.643721 9.790062 5.760543 7.680936 40 H 4.914955 7.284216 7.969039 3.583859 5.777688 41 H 6.501524 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890155 43 H 7.268914 2.557516 4.499190 5.745015 5.021926 44 H 3.696885 2.323567 6.410418 3.345464 2.051494 45 H 3.624446 3.890424 6.706645 2.569672 2.057495 46 H 4.224060 4.805364 5.410002 2.566733 5.213231 47 H 3.538582 4.577028 6.401585 3.903019 5.931652 48 H 4.648405 3.725026 4.678878 3.271171 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849097 6.687461 0.000000 9 N 9.805670 12.011539 7.606902 0.000000 10 C 1.318912 1.355953 6.150982 10.861384 0.000000 11 C 2.201430 1.318531 5.760405 11.720740 2.082834 12 C 2.440058 3.587216 3.289159 9.910663 3.467768 13 C 3.199082 4.419371 2.954255 9.961470 4.224327 14 C 4.643880 5.818385 2.463368 10.008401 5.715315 15 C 5.691606 6.888965 3.133184 10.287395 6.727063 16 C 4.971016 6.463241 1.301480 8.865701 6.188436 17 C 6.461732 8.097015 2.300805 7.744424 7.714498 18 C 5.739153 7.616699 1.376340 6.843815 7.043554 19 C 8.880927 11.094834 6.465148 1.159381 9.991070 20 C 6.218570 8.288064 2.455723 5.377841 7.513922 21 C 7.225889 9.252740 3.729501 4.819498 8.479114 22 C 7.968863 10.078030 4.867716 3.501293 9.177909 23 C 7.829011 10.035726 5.070848 2.586439 9.009770 24 C 6.910360 9.155446 4.228682 3.501697 8.107778 25 C 6.046787 8.245240 2.849258 4.820761 7.315585 26 C 3.623602 4.165872 4.410382 11.311541 4.260282 27 C 4.003136 4.542510 5.168120 11.526008 4.471473 28 C 4.966042 4.962064 6.510771 12.850480 5.126936 29 C 5.553757 5.069199 7.179011 13.910114 5.576058 30 C 5.283322 4.724753 6.658581 13.741115 5.402130 31 C 4.369146 4.260270 5.336464 12.503959 4.764636 32 H 2.094474 2.144663 6.881644 10.889358 1.077422 33 H 3.224400 2.146904 6.089150 12.468744 3.140440 34 H 3.495043 5.414610 1.963203 8.144247 4.741845 35 H 5.064007 5.867495 3.314919 10.914582 6.006620 36 H 7.349152 8.954185 3.340512 7.705569 8.580381 37 H 7.620795 9.509319 4.075694 5.620148 8.854009 38 H 8.837858 10.897248 5.825661 3.482906 10.014710 39 H 7.089086 9.347737 4.861877 3.484181 8.221085 40 H 5.505755 7.691320 2.492032 5.632211 6.768779 41 H 3.955904 4.916825 4.920314 10.751150 4.542622 42 H 6.465210 5.755099 8.247496 14.918040 6.342027 43 H 6.038562 5.194192 7.413559 14.630738 6.060874 44 H 3.283482 3.900034 3.763846 10.634495 4.106971 45 H 2.617364 4.195218 2.695285 8.931440 3.813703 46 H 5.622706 7.073840 2.924808 9.531982 6.710786 47 H 6.652379 7.841616 3.442805 10.485835 7.718585 48 H 5.881074 6.795666 4.132934 11.228235 6.762013 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866522 3.896882 2.549943 1.529056 0.000000 16 C 5.365808 2.892056 2.503898 1.499627 2.477758 17 C 7.054471 4.644395 4.772414 3.903911 4.683089 18 C 6.703014 4.263461 4.238713 3.656582 4.326139 19 C 10.730449 8.836434 8.881914 8.881634 9.192093 20 C 7.544262 5.242703 5.250234 4.912800 5.438261 21 C 8.530558 6.309402 6.508914 6.131031 6.725374 22 C 9.484756 7.380770 7.568023 7.321329 7.829560 23 C 9.563912 7.548920 7.585638 7.508452 7.869279 24 C 8.698759 6.687548 6.542284 6.558380 6.808775 25 C 7.652982 5.487360 5.288078 5.200207 5.508582 26 C 3.288780 2.527655 1.516856 2.516161 3.004354 27 C 4.020735 3.635617 2.525752 3.555136 3.568259 28 C 4.601412 4.770869 3.793463 4.696253 4.572381 29 C 4.613952 5.106092 4.334196 5.072474 5.081264 30 C 3.982183 4.384112 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119501 6.636149 7.564201 33 H 1.077247 2.824506 3.701125 4.708873 5.897305 34 H 4.702447 2.635690 1.919557 2.480671 3.010674 35 H 4.635091 2.753793 2.157522 1.089632 2.153933 36 H 7.919288 5.584665 5.822180 4.936931 5.688751 37 H 8.706216 6.488274 6.815118 6.306688 7.009528 38 H 10.310771 8.253292 8.534850 8.253690 8.805584 39 H 9.002576 7.132227 6.871190 7.025579 7.144441 40 H 7.110954 4.981141 4.553606 4.566513 4.736983 41 H 4.528531 3.894212 2.722211 3.780573 3.654794 42 H 5.437336 6.153092 5.413544 6.115785 6.037554 43 H 4.438193 5.042315 4.676273 5.095197 5.453681 44 H 2.639864 1.086321 2.183123 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846152 4.212738 46 H 6.182664 4.174694 2.771825 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818009 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496379 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188267 6.530937 10.535841 7.363986 28 C 6.071712 8.467164 7.875494 11.878821 8.740171 29 C 6.522820 8.911504 8.508112 12.900156 9.518452 30 C 5.828941 8.134680 7.910537 12.683254 9.047372 31 C 4.499866 6.781638 6.560177 11.427222 7.714894 32 H 7.058350 8.499321 7.730613 10.101951 8.036087 33 H 5.474571 7.183812 7.018307 11.441258 8.011373 34 H 2.471883 4.215835 3.205202 7.089146 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848316 7.103292 6.269612 9.803097 6.921675 42 H 7.580029 9.971267 9.580131 13.922530 10.586924 43 H 6.474261 8.683996 8.601407 13.555843 9.809054 44 H 3.044832 4.662673 4.599772 9.536076 5.744261 45 H 2.631271 3.929360 3.454791 7.854775 4.314313 46 H 2.745178 4.782779 4.140796 8.473193 5.014645 47 H 2.699152 4.526659 4.395810 9.381790 5.560732 48 H 3.427843 5.713709 5.375100 10.150642 6.475173 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054206 9.000452 7.886278 6.675579 27 C 8.707184 9.619728 9.370677 8.140699 7.048278 28 C 10.084159 11.001232 10.734289 9.485976 8.414387 29 C 10.820544 11.834390 11.695284 10.506550 9.357654 30 C 10.279449 11.387144 11.408391 10.317637 9.086634 31 C 8.923395 10.050454 10.127075 9.085940 7.826834 32 H 8.961947 9.525580 9.241081 8.344361 7.703743 33 H 8.978476 10.028896 10.215439 9.381280 8.253504 34 H 5.150178 6.028428 5.845083 4.704536 3.519387 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287228 9.088086 8.706862 7.420463 6.425488 42 H 11.895126 12.900318 12.735459 11.527318 10.398116 43 H 10.990080 12.147994 12.254045 11.213275 9.952431 44 H 6.707656 7.877596 8.207145 7.446408 6.198552 45 H 5.309621 6.355451 6.568348 5.797420 4.631592 46 H 6.363195 7.338800 7.212705 6.061490 4.841796 47 H 6.749459 7.894710 8.044354 7.084327 5.783781 48 H 7.780926 8.868495 8.852812 7.736625 6.467079 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140960 5.140121 5.716551 6.264133 6.259535 33 H 3.391200 4.303512 4.732771 4.444647 3.555370 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235021 8.256936 9.529089 9.938329 9.113065 37 H 8.325887 9.154311 10.513625 11.135342 10.472022 38 H 10.034658 10.647009 12.029412 12.830491 12.335096 39 H 8.102678 8.174864 9.471874 10.586620 10.537740 40 H 5.847131 6.099553 7.447756 8.446309 8.271509 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451845 46 H 3.360047 3.611986 4.716922 5.485410 5.324401 47 H 3.996065 4.611344 5.522890 5.913113 5.448200 48 H 2.664160 3.039035 3.795498 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720932 0.000000 33 H 2.930137 4.152623 0.000000 34 H 4.416303 5.385352 5.244196 0.000000 35 H 2.803854 7.005385 4.399698 3.489749 0.000000 36 H 7.763244 9.346513 8.018271 5.252152 5.199633 37 H 9.097906 9.409851 9.050647 5.697520 6.828506 38 H 10.983874 10.346133 10.833142 7.058314 8.936543 39 H 9.378752 8.349676 9.753972 4.965076 8.038300 40 H 7.068459 7.169837 7.725709 2.692947 5.585120 41 H 3.358287 5.065730 5.002525 3.154102 4.414043 42 H 3.376724 6.948090 5.218376 6.904250 5.946840 43 H 2.129348 6.938526 3.783349 6.532513 4.530009 44 H 2.971429 5.153165 2.542290 3.533477 2.451455 45 H 4.131067 4.681267 3.705987 2.394663 3.255361 46 H 4.353231 7.438350 6.390438 2.554053 3.054014 47 H 4.500980 8.580171 6.691433 3.838813 2.508829 48 H 3.199625 7.596611 5.773582 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845174 10.139071 7.350633 5.424791 42 H 10.993526 12.213361 13.901187 11.568690 9.467839 43 H 9.609598 11.098048 13.062249 11.487155 9.183562 44 H 5.522782 6.718509 8.684798 7.984391 5.778425 45 H 4.826090 5.501522 7.205767 6.319709 4.273466 46 H 5.800389 6.802818 8.359026 6.286873 3.970162 47 H 5.429816 6.937263 8.818646 7.498675 5.131809 48 H 6.718286 8.072717 9.857306 7.990337 5.624784 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372018 6.437118 6.187964 4.651479 4.331313 47 H 4.720725 6.816601 6.074780 4.767090 4.906078 48 H 3.316142 5.104183 4.705443 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973530698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575024551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000026 -0.000008 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2846 1474. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005419 0.000002028 2 9 0.000002796 0.000004142 0.000001936 3 9 -0.000002543 -0.000002211 -0.000001174 4 8 -0.000001019 -0.000001257 -0.000000610 5 7 0.000004573 -0.000001079 0.000000091 6 7 0.000004437 -0.000003580 -0.000000764 7 7 0.000006944 -0.000002869 -0.000000215 8 7 -0.000001415 0.000001169 0.000000325 9 7 -0.000003531 -0.000007255 -0.000003172 10 6 0.000005985 -0.000004605 -0.000000843 11 6 0.000006126 -0.000000869 0.000000484 12 6 0.000002980 0.000000543 0.000000615 13 6 0.000000292 0.000000758 0.000000312 14 6 -0.000001074 0.000003044 0.000001013 15 6 -0.000003835 0.000003255 0.000000715 16 6 -0.000000898 0.000003042 0.000001019 17 6 -0.000000221 0.000003788 0.000001394 18 6 -0.000001053 0.000001577 0.000000472 19 6 -0.000003214 -0.000005683 -0.000002651 20 6 -0.000001620 -0.000000272 -0.000000342 21 6 -0.000000860 -0.000000115 -0.000000184 22 6 -0.000001363 -0.000001899 -0.000000895 23 6 -0.000002626 -0.000003888 -0.000001825 24 6 -0.000003338 -0.000004098 -0.000001963 25 6 -0.000002836 -0.000002308 -0.000001204 26 6 0.000000195 0.000000862 0.000000332 27 6 -0.000001186 -0.000000745 -0.000000425 28 6 -0.000001221 -0.000000635 -0.000000381 29 6 0.000000006 0.000001078 0.000000403 30 6 0.000001353 0.000002708 0.000001203 31 6 0.000001436 0.000002544 0.000001169 32 1 0.000006328 -0.000006379 -0.000001587 33 1 0.000006607 0.000000859 0.000001217 34 1 -0.000001262 -0.000001126 -0.000000598 35 1 -0.000000098 0.000004570 0.000001715 36 1 0.000000060 0.000004571 0.000001747 37 1 0.000000086 0.000001414 0.000000549 38 1 -0.000000830 -0.000001739 -0.000000781 39 1 -0.000004299 -0.000005634 -0.000002691 40 1 -0.000003383 -0.000002444 -0.000001373 41 1 -0.000002156 -0.000002104 -0.000001085 42 1 -0.000000090 0.000001122 0.000000407 43 1 0.000002376 0.000004062 0.000001846 44 1 0.000003902 0.000002244 0.000001364 45 1 0.000002978 0.000000059 0.000000416 46 1 -0.000004805 0.000001719 0.000000016 47 1 -0.000004753 0.000004848 0.000001208 48 1 -0.000004011 0.000003398 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007255 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000019 Search for a local minimum. Step number 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 64 DE= -4.82D-11 DEPred=-4.61D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00202 0.00234 0.00277 0.00347 0.00689 Eigenvalues --- 0.00848 0.01136 0.01361 0.01687 0.01781 Eigenvalues --- 0.01829 0.01894 0.01950 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02241 Eigenvalues --- 0.02251 0.02258 0.02274 0.02282 0.02283 Eigenvalues --- 0.02298 0.02313 0.02317 0.02326 0.02566 Eigenvalues --- 0.02585 0.02680 0.03464 0.03825 0.04729 Eigenvalues --- 0.04834 0.04980 0.05381 0.05451 0.05598 Eigenvalues --- 0.05697 0.05923 0.06016 0.06529 0.06934 Eigenvalues --- 0.07539 0.08254 0.08471 0.09613 0.12758 Eigenvalues --- 0.15047 0.15552 0.15798 0.15900 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16031 0.16081 0.16158 0.16562 0.17125 Eigenvalues --- 0.19195 0.19446 0.20766 0.22056 0.22288 Eigenvalues --- 0.22834 0.22935 0.23113 0.23637 0.24043 Eigenvalues --- 0.24312 0.24650 0.24882 0.24991 0.25039 Eigenvalues --- 0.25243 0.25703 0.25808 0.26412 0.26562 Eigenvalues --- 0.29505 0.30007 0.30513 0.31364 0.32610 Eigenvalues --- 0.33714 0.34200 0.34849 0.34961 0.35002 Eigenvalues --- 0.35083 0.35144 0.35379 0.35846 0.35949 Eigenvalues --- 0.35986 0.36001 0.36038 0.36078 0.36181 Eigenvalues --- 0.36399 0.36491 0.36626 0.37127 0.38538 Eigenvalues --- 0.39240 0.40285 0.41609 0.42398 0.42926 Eigenvalues --- 0.43264 0.43915 0.46108 0.46378 0.46827 Eigenvalues --- 0.47102 0.47355 0.47617 0.48046 0.48343 Eigenvalues --- 0.48839 0.49412 0.50502 0.52239 0.52816 Eigenvalues --- 0.53478 0.53817 0.54555 0.55843 0.60199 Eigenvalues --- 0.63557 0.67437 1.29191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.75056901D-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= 2.02265934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 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0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.249519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902431 8.102893 6.706426 2 9 0 -1.699281 11.030182 3.033310 3 9 0 2.320456 9.171574 -0.074976 4 8 0 1.177590 8.315609 4.491149 5 7 0 1.079819 11.286295 4.981161 6 7 0 2.364988 11.070299 5.328375 7 7 0 2.159954 13.024008 4.212451 8 7 0 -0.480228 7.326210 6.511736 9 7 0 3.576355 4.014570 12.029175 10 6 0 2.968574 12.139624 4.846966 11 6 0 0.978585 12.447420 4.314611 12 6 0 0.046877 10.313643 5.240528 13 6 0 0.063550 9.133604 4.239016 14 6 0 -1.257821 8.318809 4.395542 15 6 0 -1.261703 7.089057 3.486859 16 6 0 -1.427501 7.895017 5.823999 17 6 0 -2.170434 7.374863 8.072038 18 6 0 -0.877055 7.027933 7.795431 19 6 0 2.820362 4.524929 11.313513 20 6 0 0.069206 6.385526 8.712603 21 6 0 -0.208760 6.272180 10.078877 22 6 0 0.686839 5.661168 10.934432 23 6 0 1.889660 5.153215 10.432861 24 6 0 2.180729 5.263769 9.070525 25 6 0 1.275229 5.874519 8.223239 26 6 0 0.192242 9.629926 2.811447 27 6 0 1.221032 9.172609 1.994436 28 6 0 1.316990 9.629092 0.693069 29 6 0 0.422679 10.534039 0.153057 30 6 0 -0.605849 11.000347 0.960012 31 6 0 -0.699048 10.542214 2.258822 32 1 0 4.029045 12.289131 4.964804 33 1 0 0.039449 12.822861 3.943762 34 1 0 0.993774 7.855470 5.327942 35 1 0 -2.085061 8.974360 4.124939 36 1 0 -2.727308 7.232116 8.981717 37 1 0 -1.126449 6.675130 10.482851 38 1 0 0.465431 5.580180 11.988544 39 1 0 3.109627 4.870282 8.684112 40 1 0 1.494038 5.954916 7.169050 41 1 0 1.937980 8.466350 2.381136 42 1 0 0.532968 10.865641 -0.868444 43 1 0 -1.330829 11.713244 0.596395 44 1 0 -0.907606 10.831374 5.208787 45 1 0 0.198763 9.920684 6.242960 46 1 0 -0.410902 6.452181 3.721440 47 1 0 -2.176925 6.517078 3.627394 48 1 0 -1.196957 7.386871 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848543 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382277 3.403397 5.619230 3.012416 0.000000 6 N 6.200825 4.667677 5.727421 3.114351 1.348655 7 N 7.487659 4.501046 5.766198 4.817856 2.185693 8 N 2.551119 5.225414 7.391481 2.794646 4.523127 9 N 9.328489 12.568879 13.216748 9.004156 10.430013 10 C 7.363525 5.129238 5.784021 4.237609 2.076915 11 C 6.297458 3.289568 5.639172 4.140366 1.342665 12 C 3.966698 2.904188 5.893053 2.414999 1.442322 13 C 3.993435 2.856275 4.868840 1.404910 2.493523 14 C 2.844565 3.066285 5.789371 2.437289 3.822758 15 C 3.753061 3.991196 5.464011 2.909154 5.033137 16 C 1.731274 4.206075 7.104554 2.956330 4.300906 17 C 1.711941 6.242765 9.474709 4.991696 5.951216 18 C 2.538429 6.274699 8.761426 4.098530 5.466545 19 C 8.171746 11.458937 12.310113 7.975750 9.425722 20 C 3.975515 7.546836 9.489559 4.772253 6.241998 21 C 4.688369 8.631353 10.858368 6.109032 7.265569 22 C 6.059778 9.846197 11.670421 6.985899 8.199873 23 C 6.749152 10.108046 11.258216 6.768435 8.245699 24 C 6.283956 9.206191 9.946389 5.593808 7.362453 25 C 4.971842 7.897084 8.990186 4.460599 6.311622 26 C 5.203816 2.363852 3.615359 2.349414 2.870367 27 C 6.352172 3.613595 2.343332 2.640059 3.661711 28 C 7.502884 4.066654 1.343935 4.021205 4.603293 29 C 7.740380 3.611749 2.347312 4.930555 4.930345 30 C 6.833067 2.344152 3.602620 4.780941 4.369539 31 C 5.530495 1.355880 4.054957 3.669173 3.336038 32 H 8.282705 6.174897 6.167482 4.913657 3.115106 33 H 6.210078 2.658158 5.889410 4.680846 2.125935 34 H 4.140272 4.753596 5.716969 0.972490 3.449379 35 H 2.844578 2.359424 6.089890 3.348575 4.011811 36 H 2.442512 7.132018 10.548228 6.048750 6.850914 37 H 4.410669 8.648137 11.383370 6.625727 7.509931 38 H 6.753321 10.704425 12.722726 8.012532 9.057629 39 H 7.106748 9.643730 9.790073 5.760554 7.680963 40 H 4.914953 7.284226 7.969051 3.583875 5.777719 41 H 6.501524 4.497581 2.583818 2.247904 3.930478 42 H 8.764326 4.498188 2.587387 5.970213 5.890150 43 H 7.268910 2.557516 4.499190 5.745016 5.021920 44 H 3.696872 2.323568 6.410419 3.345463 2.051494 45 H 3.624441 3.890425 6.706643 2.569671 2.057496 46 H 4.224063 4.805365 5.410008 2.566733 5.213233 47 H 3.538588 4.577028 6.401588 3.903019 5.931652 48 H 4.648409 3.725029 4.678880 3.271168 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849103 6.687464 0.000000 9 N 9.805684 12.011550 7.606902 0.000000 10 C 1.318912 1.355953 6.150988 10.861401 0.000000 11 C 2.201430 1.318531 5.760407 11.720745 2.082834 12 C 2.440058 3.587216 3.289159 9.910663 3.467768 13 C 3.199079 4.419373 2.954256 9.961470 4.224326 14 C 4.643879 5.818385 2.463368 10.008400 5.715315 15 C 5.691604 6.888967 3.133182 10.287392 6.727062 16 C 4.971019 6.463240 1.301480 8.865701 6.188438 17 C 6.461732 8.097007 2.300805 7.744423 7.714496 18 C 5.739157 7.616698 1.376340 6.843815 7.043557 19 C 8.880941 11.094844 6.465147 1.159381 9.991085 20 C 6.218578 8.288066 2.455723 5.377841 7.513929 21 C 7.225884 9.252727 3.729500 4.819497 8.479107 22 C 7.968861 10.078021 4.867715 3.501293 9.177905 23 C 7.829023 10.035733 5.070848 2.586439 9.009783 24 C 6.910385 9.155469 4.228682 3.501697 8.107807 25 C 6.046812 8.245262 2.849259 4.820761 7.315612 26 C 3.623593 4.165873 4.410382 11.311541 4.260275 27 C 4.003125 4.542514 5.168121 11.526009 4.471466 28 C 4.966029 4.962065 6.510772 12.850482 5.126926 29 C 5.553742 5.069196 7.179012 13.910116 5.576044 30 C 5.283309 4.724746 6.658581 13.741115 5.402116 31 C 4.369135 4.260265 5.336464 12.503959 4.764626 32 H 2.094475 2.144663 6.881652 10.889381 1.077422 33 H 3.224400 2.146904 6.089148 12.468744 3.140440 34 H 3.495047 5.414617 1.963204 8.144247 4.741851 35 H 5.064005 5.867492 3.314919 10.914581 6.006617 36 H 7.349151 8.954175 3.340512 7.705567 8.580377 37 H 7.620778 9.509291 4.075691 5.620148 8.853989 38 H 8.837849 10.897230 5.825660 3.482905 10.014698 39 H 7.089124 9.347774 4.861878 3.484181 8.221127 40 H 5.505795 7.691357 2.492034 5.632211 6.768822 41 H 3.955895 4.916831 4.920316 10.751152 4.542619 42 H 6.465195 5.755095 8.247497 14.918041 6.342013 43 H 6.038549 5.194182 7.413559 14.630738 6.060860 44 H 3.283483 3.900033 3.763842 10.634492 4.106971 45 H 2.617366 4.195218 2.695286 8.931439 3.813705 46 H 5.622705 7.073846 2.924805 9.531979 6.710788 47 H 6.652377 7.841616 3.442805 10.485833 7.718584 48 H 5.881068 6.795667 4.132932 11.228231 6.762009 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866525 3.896882 2.549943 1.529056 0.000000 16 C 5.365806 2.892054 2.503897 1.499627 2.477758 17 C 7.054460 4.644388 4.772411 3.903911 4.683091 18 C 6.703010 4.263457 4.238711 3.656581 4.326140 19 C 10.730453 8.836434 8.881914 8.881634 9.192090 20 C 7.544260 5.242700 5.250233 4.912799 5.438260 21 C 8.530542 6.309389 6.508908 6.131029 6.725376 22 C 9.484743 7.380759 7.568018 7.321327 7.829561 23 C 9.563915 7.548919 7.585637 7.508451 7.869277 24 C 8.698776 6.687557 6.542289 6.558381 6.808770 25 C 7.652999 5.487370 5.288084 5.200207 5.508577 26 C 3.288785 2.527654 1.516856 2.516161 3.004356 27 C 4.020743 3.635617 2.525752 3.555136 3.568261 28 C 4.601419 4.770868 3.793463 4.696254 4.572384 29 C 4.613955 5.106091 4.334196 5.072475 5.081267 30 C 3.982183 4.384111 3.832060 4.406651 4.702476 31 C 3.266577 3.082081 2.546941 3.133900 3.707957 32 H 3.122998 4.453790 5.119499 6.636149 7.564199 33 H 1.077247 2.824506 3.701131 4.708874 5.897309 34 H 4.702454 2.635691 1.919558 2.480671 3.010673 35 H 4.635088 2.753794 2.157522 1.089632 2.153933 36 H 7.919275 5.584657 5.822178 4.936931 5.688754 37 H 8.706187 6.488252 6.815106 6.306684 7.009532 38 H 10.310750 8.253276 8.534841 8.253688 8.805587 39 H 9.002605 7.132242 6.871200 7.025580 7.144434 40 H 7.110986 4.981161 4.553620 4.566515 4.736974 41 H 4.528540 3.894211 2.722211 3.780574 3.654795 42 H 5.437339 6.153091 5.413544 6.115785 6.037557 43 H 4.438190 5.042314 4.676272 5.095197 5.453683 44 H 2.639862 1.086321 2.183122 2.664019 4.134653 45 H 3.272773 1.087361 2.157213 2.846154 4.212739 46 H 6.182670 4.174694 2.771825 2.157773 1.088349 47 H 6.752663 4.686299 3.498573 2.163571 1.088366 48 H 5.818012 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530830 1.466050 4.218461 0.000000 21 C 4.714119 3.015209 2.496379 3.708475 1.398863 22 C 5.964649 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195534 4.257384 1.427059 2.791403 24 C 5.521116 4.938250 3.753422 2.446632 2.417638 25 C 4.140473 3.761182 2.479054 3.709262 1.398247 26 C 3.835225 6.192041 5.723099 10.259295 6.735348 27 C 4.828304 7.188266 6.530937 10.535842 7.363986 28 C 6.071712 8.467164 7.875494 11.878823 8.740172 29 C 6.522820 8.911503 8.508111 12.900157 9.518452 30 C 5.828941 8.134677 7.910535 12.683254 9.047371 31 C 4.499865 6.781635 6.560175 11.427221 7.714892 32 H 7.058353 8.499322 7.730619 10.101972 8.036098 33 H 5.474566 7.183796 7.018299 11.441257 8.011367 34 H 2.471883 4.215835 3.205202 7.089146 3.804141 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825314 2.718741 2.721929 4.570633 2.155746 38 H 6.851516 5.050515 4.634701 2.667381 3.396670 39 H 6.157500 5.875935 4.619399 2.667712 3.397195 40 H 3.756134 4.032368 2.676901 4.580455 2.144324 41 H 4.848318 7.103293 6.269613 9.803099 6.921677 42 H 7.580029 9.971265 9.580130 13.922531 10.586924 43 H 6.474260 8.683992 8.601405 13.555843 9.809052 44 H 3.044827 4.662661 4.599764 9.536073 5.744254 45 H 2.631272 3.929355 3.454788 7.854773 4.314310 46 H 2.745178 4.782781 4.140795 8.473189 5.014643 47 H 2.699153 4.526665 4.395812 9.381789 5.560734 48 H 3.427843 5.713712 5.375100 10.150639 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015660 9.054201 9.000452 7.886284 6.675585 27 C 8.707180 9.619724 9.370678 8.140705 7.048285 28 C 10.084154 11.001228 10.734290 9.485982 8.414394 29 C 10.820539 11.834386 11.695284 10.506556 9.357660 30 C 10.279442 11.387138 11.408391 10.317643 9.086640 31 C 8.923387 10.050448 10.127074 9.085945 7.826839 32 H 8.961944 9.525581 9.241099 8.344395 7.703775 33 H 8.978456 10.028879 10.215437 9.381292 8.253516 34 H 5.150173 6.028425 5.845083 4.704541 3.519393 35 H 6.802328 8.064109 8.377914 7.511609 6.139758 36 H 2.910038 4.235254 5.267262 5.288771 4.294026 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386336 3.862118 3.384037 2.136547 1.079655 41 H 8.287224 9.088084 8.706864 7.420470 6.425495 42 H 11.895121 12.900314 12.735459 11.527324 10.398122 43 H 10.990072 12.147988 12.254044 11.213280 9.952437 44 H 6.707639 7.877582 8.207140 7.446413 6.198557 45 H 5.309607 6.355439 6.568346 5.797428 4.631602 46 H 6.363196 7.338800 7.212702 6.061483 4.841789 47 H 6.749466 7.894715 8.044353 7.084321 5.783774 48 H 7.780927 8.868495 8.852810 7.736620 6.467074 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140952 5.140110 5.716535 6.264115 6.259518 33 H 3.391211 4.303527 4.732787 4.444661 3.555380 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038496 36 H 7.235019 8.256936 9.529088 9.938327 9.113061 37 H 8.325876 9.154302 10.513616 11.135332 10.472009 38 H 10.034650 10.647003 12.029406 12.830483 12.335086 39 H 8.102688 8.174875 9.471885 10.586630 10.537750 40 H 5.847143 6.099566 7.447768 8.446321 8.271520 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262827 45 H 3.443815 4.433351 5.668928 6.124806 5.451844 46 H 3.360050 3.611991 4.716927 5.485415 5.324406 47 H 3.996066 4.611345 5.522892 5.913115 5.448202 48 H 2.664161 3.039036 3.795500 4.215043 3.950005 31 32 33 34 35 31 C 0.000000 32 H 5.720920 0.000000 33 H 2.930145 4.152623 0.000000 34 H 4.416303 5.385359 5.244202 0.000000 35 H 2.803853 7.005382 4.399696 3.489750 0.000000 36 H 7.763240 9.346512 8.018251 5.252151 5.199633 37 H 9.097893 9.409834 9.050613 5.697512 6.828502 38 H 10.983865 10.346124 10.833116 7.058308 8.936540 39 H 9.378762 8.349725 9.753995 4.965085 8.038302 40 H 7.068470 7.169884 7.725734 2.692963 5.585123 41 H 3.358287 5.065723 5.002540 3.154102 4.414043 42 H 3.376724 6.948069 5.218390 6.904250 5.946839 43 H 2.129348 6.938509 3.783355 6.532513 4.530008 44 H 2.971431 5.153165 2.542286 3.533475 2.451454 45 H 4.131067 4.681269 3.705984 2.394663 3.255364 46 H 4.353234 7.438351 6.390446 2.554052 3.054014 47 H 4.500981 8.580171 6.691434 3.838813 2.508829 48 H 3.199628 7.596606 5.773590 3.653526 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264152 0.000000 38 H 4.686522 2.449512 0.000000 39 H 6.303700 4.943408 4.291270 0.000000 40 H 4.768308 4.285666 4.942265 2.466166 0.000000 41 H 8.176546 8.845167 10.139066 7.350644 5.424805 42 H 10.993524 12.213351 13.901180 11.568701 9.467850 43 H 9.609593 11.098035 13.062239 11.487165 9.183573 44 H 5.522769 6.718483 8.684779 7.984402 5.778440 45 H 4.826083 5.501499 7.205750 6.319725 4.273488 46 H 5.800391 6.802822 8.359028 6.286863 3.970149 47 H 5.429823 6.937274 8.818654 7.498665 5.131795 48 H 6.718290 8.072719 9.857307 7.990330 5.624776 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714973 0.000000 45 H 4.478129 7.181692 6.118547 1.767180 0.000000 46 H 3.372022 6.437123 6.187968 4.651478 4.331312 47 H 4.720726 6.816603 6.074782 4.767088 4.906079 48 H 3.316141 5.104186 4.705447 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389281 0.0704096 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5975395543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5576889354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000011 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1364 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 2.44D-15 for 3135 1776. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000070 0.000005386 0.000002083 2 9 0.000002816 0.000004132 0.000001933 3 9 -0.000002545 -0.000002219 -0.000001169 4 8 -0.000000954 -0.000001270 -0.000000635 5 7 0.000004493 -0.000001276 0.000000219 6 7 0.000004295 -0.000003485 -0.000000776 7 7 0.000007206 -0.000002881 -0.000000200 8 7 -0.000001412 0.000001234 0.000000179 9 7 -0.000003519 -0.000007259 -0.000003168 10 6 0.000005954 -0.000004443 -0.000000918 11 6 0.000006181 -0.000001023 0.000000483 12 6 0.000003066 0.000000626 0.000000628 13 6 0.000000136 0.000000782 0.000000332 14 6 -0.000001038 0.000003078 0.000000988 15 6 -0.000003849 0.000003259 0.000000716 16 6 -0.000000789 0.000003006 0.000001093 17 6 -0.000000345 0.000003819 0.000001429 18 6 -0.000001099 0.000001622 0.000000400 19 6 -0.000003358 -0.000005585 -0.000002783 20 6 -0.000001593 -0.000000302 -0.000000335 21 6 -0.000000900 -0.000000143 -0.000000048 22 6 -0.000001291 -0.000001974 -0.000000926 23 6 -0.000002524 -0.000003952 -0.000001751 24 6 -0.000003327 -0.000004082 -0.000001828 25 6 -0.000002746 -0.000002313 -0.000001265 26 6 0.000000194 0.000000841 0.000000377 27 6 -0.000001167 -0.000000766 -0.000000426 28 6 -0.000001228 -0.000000601 -0.000000453 29 6 0.000000005 0.000001065 0.000000427 30 6 0.000001349 0.000002705 0.000001224 31 6 0.000001398 0.000002588 0.000001123 32 1 0.000006288 -0.000006394 -0.000001585 33 1 0.000006532 0.000000916 0.000001174 34 1 -0.000001277 -0.000001153 -0.000000573 35 1 -0.000000085 0.000004557 0.000001714 36 1 0.000000061 0.000004569 0.000001737 37 1 0.000000066 0.000001376 0.000000532 38 1 -0.000000864 -0.000001758 -0.000000804 39 1 -0.000004298 -0.000005590 -0.000002704 40 1 -0.000003378 -0.000002406 -0.000001378 41 1 -0.000002144 -0.000002120 -0.000001075 42 1 -0.000000090 0.000001117 0.000000410 43 1 0.000002386 0.000004056 0.000001848 44 1 0.000003910 0.000002246 0.000001377 45 1 0.000002972 0.000000053 0.000000393 46 1 -0.000004798 0.000001717 0.000000017 47 1 -0.000004748 0.000004854 0.000001211 48 1 -0.000004011 0.000003396 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007259 RMS 0.000002681 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 0.000000053 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 65 DE= 6.78D-11 DEPred=-2.25D-12 R=-3.01D+01 Trust test=-3.01D+01 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00231 0.00313 0.00357 0.00678 Eigenvalues --- 0.00849 0.01138 0.01360 0.01688 0.01780 Eigenvalues --- 0.01826 0.01892 0.01950 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02239 0.02242 Eigenvalues --- 0.02251 0.02258 0.02274 0.02282 0.02286 Eigenvalues --- 0.02298 0.02313 0.02317 0.02326 0.02578 Eigenvalues --- 0.02585 0.02680 0.03465 0.03841 0.04732 Eigenvalues --- 0.04842 0.04970 0.05375 0.05450 0.05599 Eigenvalues --- 0.05698 0.05919 0.06008 0.06541 0.06927 Eigenvalues --- 0.07560 0.08287 0.08475 0.09618 0.12765 Eigenvalues --- 0.15080 0.15557 0.15811 0.15895 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16018 Eigenvalues --- 0.16033 0.16083 0.16156 0.16579 0.17135 Eigenvalues --- 0.19177 0.19461 0.20757 0.22054 0.22245 Eigenvalues --- 0.22860 0.22886 0.23128 0.23636 0.24021 Eigenvalues --- 0.24293 0.24625 0.24873 0.24990 0.25032 Eigenvalues --- 0.25223 0.25678 0.25825 0.26469 0.26563 Eigenvalues --- 0.29540 0.30009 0.30521 0.31370 0.32622 Eigenvalues --- 0.33729 0.34186 0.34850 0.34962 0.35004 Eigenvalues --- 0.35086 0.35157 0.35379 0.35847 0.35949 Eigenvalues --- 0.35985 0.36001 0.36036 0.36083 0.36183 Eigenvalues --- 0.36400 0.36492 0.36613 0.37126 0.38499 Eigenvalues --- 0.39223 0.40319 0.41630 0.42398 0.42922 Eigenvalues --- 0.43248 0.43922 0.46109 0.46375 0.46838 Eigenvalues --- 0.47118 0.47350 0.47617 0.48041 0.48353 Eigenvalues --- 0.48837 0.49452 0.50518 0.52222 0.52830 Eigenvalues --- 0.53478 0.53789 0.54574 0.55788 0.60164 Eigenvalues --- 0.63539 0.67365 1.29215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.57249905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79364508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97148 A16 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 -0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 -0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 -0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 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-3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 0.00000 0.00000 0.00000 0.00000 -3.07208 D13 0.08193 0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34928 -0.00000 0.00000 -0.00000 -0.00000 -1.34928 D15 2.79536 -0.00000 0.00000 -0.00000 -0.00000 2.79536 D16 0.74827 -0.00000 0.00000 -0.00000 -0.00000 0.74827 D17 1.70618 -0.00000 0.00000 -0.00000 -0.00000 1.70618 D18 -0.43237 -0.00000 0.00000 -0.00000 -0.00000 -0.43237 D19 -2.47945 -0.00000 0.00000 -0.00000 -0.00000 -2.47946 D20 -0.00284 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D21 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D22 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00591 -0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D26 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D27 -3.13874 0.00000 0.00000 0.00001 0.00001 -3.13872 D28 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D29 -3.13852 -0.00000 0.00000 0.00000 0.00000 -3.13852 D30 1.24912 -0.00000 0.00000 -0.00001 -0.00001 1.24912 D31 -2.92270 -0.00000 0.00000 -0.00000 -0.00000 -2.92270 D32 -0.81157 -0.00000 0.00000 -0.00000 -0.00000 -0.81158 D33 -2.92615 -0.00000 0.00000 -0.00001 -0.00001 -2.92616 D34 -0.81479 -0.00000 0.00000 -0.00000 -0.00000 -0.81479 D35 1.29634 -0.00000 0.00000 -0.00000 -0.00000 1.29633 D36 -0.84236 -0.00000 0.00000 -0.00001 -0.00001 -0.84237 D37 1.26900 0.00000 0.00000 -0.00000 -0.00000 1.26900 D38 -2.90306 -0.00000 0.00000 -0.00000 -0.00000 -2.90306 D39 -0.98012 0.00000 0.00000 -0.00000 -0.00000 -0.98013 D40 1.14482 -0.00000 0.00000 -0.00000 -0.00000 1.14482 D41 -3.07524 0.00000 0.00000 -0.00000 -0.00000 -3.07524 D42 -3.08286 -0.00000 0.00000 -0.00001 -0.00001 -3.08287 D43 -0.95792 -0.00000 0.00000 -0.00000 -0.00000 -0.95793 D44 1.10521 0.00000 0.00000 -0.00000 -0.00000 1.10520 D45 1.07405 -0.00000 0.00000 -0.00001 -0.00001 1.07404 D46 -3.08419 -0.00000 0.00000 -0.00001 -0.00001 -3.08420 D47 -1.02107 -0.00000 0.00000 -0.00000 -0.00000 -1.02107 D48 0.08497 0.00000 0.00000 0.00000 0.00000 0.08498 D49 -3.06321 -0.00000 0.00000 0.00000 0.00000 -3.06321 D50 2.17362 -0.00000 0.00000 0.00000 0.00000 2.17362 D51 -0.97457 -0.00000 0.00000 -0.00000 -0.00000 -0.97457 D52 -2.00659 0.00000 0.00000 0.00000 0.00000 -2.00659 D53 1.12841 0.00000 0.00000 0.00000 0.00000 1.12841 D54 1.02042 0.00000 0.00000 -0.00001 -0.00001 1.02041 D55 3.11459 0.00000 0.00000 -0.00001 -0.00001 3.11458 D56 -1.07333 0.00000 0.00000 -0.00001 -0.00001 -1.07333 D57 -1.10481 -0.00000 0.00000 -0.00001 -0.00001 -1.10482 D58 0.98936 -0.00000 0.00000 -0.00001 -0.00001 0.98935 D59 3.08463 -0.00000 0.00000 -0.00001 -0.00001 3.08462 D60 3.09638 0.00000 0.00000 -0.00001 -0.00001 3.09637 D61 -1.09264 0.00000 0.00000 -0.00001 -0.00001 -1.09265 D62 1.00263 0.00000 0.00000 -0.00001 -0.00001 1.00263 D63 2.29973 0.00000 0.00000 0.00004 0.00004 2.29977 D64 -0.85181 0.00000 0.00000 0.00003 0.00003 -0.85178 D65 -1.84326 0.00000 0.00000 0.00004 0.00004 -1.84322 D66 1.28839 0.00000 0.00000 0.00003 0.00003 1.28842 D67 0.24759 0.00000 0.00000 0.00004 0.00004 0.24763 D68 -2.90394 -0.00000 0.00000 0.00002 0.00002 -2.90392 D69 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D70 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D71 3.11446 -0.00000 0.00000 0.00000 0.00000 3.11447 D72 -0.01899 0.00000 0.00000 0.00000 0.00000 -0.01899 D73 2.94917 0.00000 0.00000 0.00005 0.00005 2.94922 D74 -0.19132 0.00000 0.00000 0.00005 0.00005 -0.19127 D75 -0.20097 0.00000 0.00000 0.00005 0.00005 -0.20092 D76 2.94173 0.00000 0.00000 0.00005 0.00005 2.94178 D77 3.13764 -0.00000 0.00000 0.00000 0.00000 3.13764 D78 -0.01777 0.00000 0.00000 0.00000 0.00000 -0.01776 D79 -0.00505 -0.00000 0.00000 0.00000 0.00000 -0.00504 D80 3.12273 0.00000 0.00000 0.00001 0.00001 3.12273 D81 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D82 -0.00567 0.00000 0.00000 -0.00000 -0.00000 -0.00567 D83 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D84 3.13700 0.00000 0.00000 -0.00000 -0.00000 3.13700 D85 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12347 -0.00000 0.00000 -0.00000 -0.00000 -3.12347 D88 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D89 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D90 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D91 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D92 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D93 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D94 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D95 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D96 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D97 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D98 -3.13371 -0.00000 0.00000 0.00000 0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.254317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902450 8.102856 6.706418 2 9 0 -1.699272 11.030202 3.033322 3 9 0 2.320424 9.171549 -0.074992 4 8 0 1.177582 8.315599 4.491141 5 7 0 1.079846 11.286283 4.981157 6 7 0 2.365012 11.070271 5.328370 7 7 0 2.160004 13.023978 4.212438 8 7 0 -0.480228 7.326227 6.511744 9 7 0 3.576371 4.014617 12.029191 10 6 0 2.968613 12.139586 4.846956 11 6 0 0.978627 12.447406 4.314603 12 6 0 0.046893 10.313644 5.240529 13 6 0 0.063547 9.133605 4.239016 14 6 0 -1.257829 8.318823 4.395549 15 6 0 -1.261731 7.089075 3.486859 16 6 0 -1.427505 7.895023 5.824004 17 6 0 -2.170452 7.374824 8.072028 18 6 0 -0.877062 7.027925 7.795431 19 6 0 2.820374 4.524966 11.313526 20 6 0 0.069203 6.385527 8.712605 21 6 0 -0.208802 6.272104 10.078866 22 6 0 0.686801 5.661103 10.934424 23 6 0 1.889667 5.153239 10.432871 24 6 0 2.180775 5.263870 9.070550 25 6 0 1.275270 5.874607 8.223260 26 6 0 0.192235 9.629927 2.811446 27 6 0 1.221014 9.172598 1.994428 28 6 0 1.316968 9.629079 0.693060 29 6 0 0.422662 10.534035 0.153054 30 6 0 -0.605855 11.000354 0.960016 31 6 0 -0.699049 10.542224 2.258827 32 1 0 4.029086 12.289079 4.964792 33 1 0 0.039496 12.822859 3.943755 34 1 0 0.993769 7.855469 5.327938 35 1 0 -2.085065 8.974382 4.124955 36 1 0 -2.727333 7.232058 8.981699 37 1 0 -1.126529 6.674981 10.482828 38 1 0 0.465361 5.580054 11.988524 39 1 0 3.109709 4.870452 8.684151 40 1 0 1.494112 5.955063 7.169083 41 1 0 1.937957 8.466331 2.381123 42 1 0 0.532947 10.865636 -0.868448 43 1 0 -1.330830 11.713258 0.596403 44 1 0 -0.907585 10.831388 5.208790 45 1 0 0.198776 9.920685 6.242960 46 1 0 -0.410930 6.452193 3.721426 47 1 0 -2.176954 6.517101 3.627402 48 1 0 -1.196996 7.386894 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848569 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647512 4.215518 4.784173 0.000000 5 N 5.382324 3.403401 5.619233 3.012413 0.000000 6 N 6.200865 4.667683 5.727430 3.114348 1.348655 7 N 7.487711 4.501053 5.766195 4.817848 2.185693 8 N 2.551119 5.225411 7.391479 2.794643 4.523115 9 N 9.328490 12.568870 13.216755 9.004157 10.429983 10 C 7.363570 5.129245 5.784027 4.237603 2.076915 11 C 6.297512 3.289573 5.639167 4.140360 1.342664 12 C 3.966741 2.904188 5.893054 2.415000 1.442322 13 C 3.993452 2.856275 4.868839 1.404911 2.493523 14 C 2.844563 3.066286 5.789367 2.437288 3.822758 15 C 3.753035 3.991192 5.464002 2.909156 5.033136 16 C 1.731274 4.206080 7.104551 2.956330 4.300912 17 C 1.711941 6.242784 9.474710 4.991707 5.951254 18 C 2.538429 6.274705 8.761427 4.098536 5.466556 19 C 8.171747 11.458930 12.310119 7.975751 9.425696 20 C 3.975516 7.546838 9.489562 4.772258 6.241996 21 C 4.688368 8.631378 10.858389 6.109059 7.265621 22 C 6.059778 9.846216 11.670441 6.985922 8.199909 23 C 6.749154 10.108042 11.258222 6.768438 8.245679 24 C 6.283959 9.206165 9.946376 5.593786 7.362380 25 C 4.971846 7.897057 8.990171 4.460572 6.311549 26 C 5.203828 2.363852 3.615359 2.349413 2.870369 27 C 6.352177 3.613594 2.343332 2.640058 3.661712 28 C 7.502888 4.066654 1.343935 4.021203 4.603295 29 C 7.740387 3.611749 2.347312 4.930554 4.930349 30 C 6.833080 2.344152 3.602621 4.780941 4.369544 31 C 5.530511 1.355880 4.054957 3.669173 3.336042 32 H 8.282748 6.174904 6.167491 4.913651 3.115106 33 H 6.210136 2.658162 5.889399 4.680840 2.125935 34 H 4.140281 4.753595 5.716970 0.972490 3.449369 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442511 7.132040 10.548229 6.048763 6.850962 37 H 4.410668 8.648186 11.383405 6.625773 7.510032 38 H 6.753319 10.704457 12.722756 8.012567 9.057695 39 H 7.106751 9.643686 9.790046 5.760511 7.680846 40 H 4.914960 7.284178 7.969015 3.583811 5.777590 41 H 6.501525 4.497581 2.583818 2.247902 3.930478 42 H 8.764332 4.498188 2.587387 5.970212 5.890155 43 H 7.268926 2.557517 4.499190 5.745015 5.021925 44 H 3.696927 2.323565 6.410418 3.345465 2.051494 45 H 3.624486 3.890423 6.706646 2.569675 2.057496 46 H 4.224043 4.805359 5.409990 2.566732 5.213229 47 H 3.538545 4.577028 6.401580 3.903018 5.931652 48 H 4.648384 3.725020 4.678876 3.271176 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849086 6.687451 0.000000 9 N 9.805644 12.011507 7.606904 0.000000 10 C 1.318912 1.355953 6.150972 10.861353 0.000000 11 C 2.201429 1.318532 5.760396 11.720712 2.082834 12 C 2.440057 3.587216 3.289150 9.910646 3.467768 13 C 3.199079 4.419371 2.954252 9.961466 4.224325 14 C 4.643878 5.818385 2.463370 10.008405 5.715314 15 C 5.691604 6.888963 3.133197 10.287418 6.727060 16 C 4.971021 6.463246 1.301480 8.865702 6.188441 17 C 6.461766 8.097050 2.300805 7.744424 7.714534 18 C 5.739163 7.616709 1.376340 6.843816 7.043564 19 C 8.880905 11.094807 6.465149 1.159381 9.991044 20 C 6.218570 8.288063 2.455724 5.377842 7.513922 21 C 7.225936 9.252785 3.729505 4.819497 8.479163 22 C 7.968898 10.078062 4.867719 3.501292 9.177945 23 C 7.828994 10.035706 5.070850 2.586439 9.009751 24 C 6.910293 9.155379 4.228681 3.501696 8.107707 25 C 6.046722 8.245177 2.849257 4.820761 7.315518 26 C 3.623598 4.165871 4.410380 11.311539 4.260278 27 C 4.003131 4.542510 5.168119 11.526011 4.471469 28 C 4.966038 4.962064 6.510770 12.850485 5.126932 29 C 5.553753 5.069199 7.179010 13.910116 5.576054 30 C 5.283319 4.724752 6.658579 13.741112 5.402127 31 C 4.369142 4.260269 5.336462 12.503955 4.764633 32 H 2.094474 2.144663 6.881633 10.889325 1.077422 33 H 3.224400 2.146904 6.089142 12.468717 3.140440 34 H 3.495034 5.414604 1.963202 8.144247 4.741837 35 H 5.064005 5.867495 3.314918 10.914581 6.006619 36 H 7.349195 8.954231 3.340512 7.705570 8.580427 37 H 7.620884 9.509408 4.075700 5.620147 8.854103 38 H 8.837919 10.897309 5.825665 3.482905 10.014776 39 H 7.088977 9.347627 4.861875 3.484182 8.220966 40 H 5.505638 7.691211 2.492028 5.632209 6.768660 41 H 3.955900 4.916825 4.920314 10.751157 4.542619 42 H 6.465207 5.755099 8.247495 14.918042 6.342024 43 H 6.038559 5.194191 7.413557 14.630733 6.060872 44 H 3.283482 3.900034 3.763838 10.634477 4.106971 45 H 2.617365 4.195219 2.695274 8.931420 3.813705 46 H 5.622701 7.073836 2.924827 9.532015 6.710780 47 H 6.652376 7.841615 3.442817 10.485859 7.718582 48 H 5.881072 6.795664 4.132946 11.228261 6.762010 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438657 1.547836 0.000000 14 C 4.696114 2.528953 1.560259 0.000000 15 C 5.866521 3.896883 2.549942 1.529056 0.000000 16 C 5.365814 2.892062 2.503899 1.499627 2.477757 17 C 7.054504 4.644423 4.772425 3.903910 4.683076 18 C 6.703023 4.263469 4.238717 3.656583 4.326142 19 C 10.730425 8.836419 8.881911 8.881639 9.192114 20 C 7.544260 5.242702 5.250235 4.912802 5.438271 21 C 8.530597 6.309432 6.508934 6.131037 6.725374 22 C 9.484783 7.380790 7.568038 7.321335 7.829566 23 C 9.563895 7.548909 7.585636 7.508456 7.869299 24 C 8.698700 6.687506 6.542265 6.558382 6.808806 25 C 7.652927 5.487317 5.288057 5.200208 5.508612 26 C 3.288781 2.527655 1.516856 2.516160 3.004351 27 C 4.020737 3.635618 2.525752 3.555134 3.568255 28 C 4.601414 4.770869 3.793463 4.696251 4.572376 29 C 4.613954 5.106092 4.334196 5.072473 5.081258 30 C 3.982184 4.384112 3.832061 4.406650 4.702468 31 C 3.266578 3.082081 2.546941 3.133899 3.707952 32 H 3.122998 4.453789 5.119498 6.636147 7.564197 33 H 1.077247 2.824507 3.701129 4.708876 5.897306 34 H 4.702443 2.635686 1.919557 2.480674 3.010683 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919330 5.584698 5.822194 4.936930 5.688735 37 H 8.706295 6.488335 6.815152 6.306696 7.009518 38 H 10.310822 8.253329 8.534873 8.253697 8.805584 39 H 9.002483 7.132161 6.871157 7.025579 7.144482 40 H 7.110858 4.981064 4.553564 4.566512 4.737028 41 H 4.528534 3.894212 2.722211 3.780571 3.654790 42 H 5.437338 6.153092 5.413544 6.115783 6.037547 43 H 4.438195 5.042315 4.676273 5.095197 5.453676 44 H 2.639863 1.086321 2.183123 2.664023 4.134655 45 H 3.272774 1.087361 2.157214 2.846153 4.212741 46 H 6.182662 4.174695 2.771822 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163572 1.088366 48 H 5.818008 4.236221 2.805294 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714123 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392499 3.763927 2.446765 2.417166 23 C 6.305765 5.195536 4.257385 1.427058 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417639 25 C 4.140472 3.761187 2.479055 3.709261 1.398247 26 C 3.835226 6.192052 5.723104 10.259294 6.735351 27 C 4.828303 7.188272 6.530940 10.535845 7.363989 28 C 6.071711 8.467168 7.875497 11.878826 8.740175 29 C 6.522820 8.911510 8.508115 12.900158 9.518454 30 C 5.828942 8.134688 7.910540 12.683251 9.047374 31 C 4.499867 6.781648 6.560180 11.427218 7.714894 32 H 7.058354 8.499358 7.730624 10.101924 8.036088 33 H 5.474578 7.183843 7.018315 11.441235 8.011371 34 H 2.471885 4.215844 3.205208 7.089146 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598698 2.934219 37 H 4.825321 2.718733 2.721930 4.570631 2.155747 38 H 6.851520 5.050510 4.634702 2.667381 3.396671 39 H 6.157498 5.875940 4.619400 2.667713 3.397195 40 H 3.756132 4.032377 2.676903 4.580454 2.144324 41 H 4.848315 7.103296 6.269615 9.803104 6.921680 42 H 7.580029 9.971271 9.580133 13.922533 10.586927 43 H 6.474263 8.684005 8.601410 13.555839 9.809055 44 H 3.044839 4.662703 4.599780 9.536060 5.744260 45 H 2.631277 3.929394 3.454801 7.854757 4.314311 46 H 2.745181 4.782771 4.140804 8.473223 5.014663 47 H 2.699148 4.526636 4.395807 9.381812 5.560740 48 H 3.427842 5.713698 5.375104 10.150666 6.475184 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015685 9.054222 9.000452 7.886262 6.675562 27 C 8.707203 9.619745 9.370681 8.140688 7.048265 28 C 10.084177 11.001249 10.734293 9.485966 8.414376 29 C 10.820561 11.834406 11.695286 10.506538 9.357641 30 C 10.279466 11.387158 11.408390 10.317622 9.086618 31 C 8.923412 10.050467 10.127073 9.085922 7.826816 32 H 8.962000 9.525620 9.241061 8.344283 7.703672 33 H 8.978510 10.028919 10.215422 9.381228 8.253455 34 H 5.150198 6.028445 5.845085 4.704520 3.519367 35 H 6.802333 8.064113 8.377914 7.511605 6.139753 36 H 2.910031 4.235250 5.267265 5.288779 4.294035 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287247 9.088105 8.706868 7.420455 6.425477 42 H 11.895143 12.900334 12.735462 11.527307 10.398104 43 H 10.990096 12.148007 12.254043 11.213258 9.952415 44 H 6.707683 7.877614 8.207132 7.446370 6.198513 45 H 5.309656 6.355473 6.568334 5.797371 4.631541 46 H 6.363201 7.338812 7.212733 6.061532 4.841837 47 H 6.749446 7.894706 8.044373 7.084367 5.783819 48 H 7.780929 8.868504 8.852834 7.736657 6.467108 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140955 5.140115 5.716544 6.264128 6.259530 33 H 3.391205 4.303518 4.732778 4.444653 3.555376 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235031 8.256942 9.529093 9.938335 9.113074 37 H 8.325920 9.154342 10.513654 11.135372 10.472053 38 H 10.034682 10.647034 12.029437 12.830515 12.335118 39 H 8.102649 8.174840 9.471852 10.586596 10.537712 40 H 5.847095 6.099522 7.447728 8.446281 8.271477 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668931 6.124808 5.451844 46 H 3.360039 3.611976 4.716910 5.485398 5.324392 47 H 3.996064 4.611340 5.522886 5.913109 5.448198 48 H 2.664158 3.039034 3.795494 4.215034 3.949995 31 32 33 34 35 31 C 0.000000 32 H 5.720928 0.000000 33 H 2.930142 4.152623 0.000000 34 H 4.416303 5.385343 5.244194 0.000000 35 H 2.803854 7.005383 4.399701 3.489750 0.000000 36 H 7.763256 9.346561 8.018309 5.252162 5.199632 37 H 9.097939 9.409951 9.050718 5.697552 6.828513 38 H 10.983897 10.346205 10.833186 7.058338 8.936546 39 H 9.378722 8.349545 9.753889 4.965047 8.038295 40 H 7.068424 7.169711 7.725625 2.692898 5.585116 41 H 3.358287 5.065724 5.002530 3.154103 4.414043 42 H 3.376724 6.948084 5.218383 6.904250 5.946840 43 H 2.129348 6.938523 3.783354 6.532513 4.530010 44 H 2.971428 5.153166 2.542289 3.533474 2.451455 45 H 4.131067 4.681269 3.705986 2.394659 3.255360 46 H 4.353224 7.438343 6.390438 2.554064 3.054014 47 H 4.500979 8.580168 6.691436 3.838820 2.508831 48 H 3.199620 7.596608 5.773583 3.653540 2.478211 36 37 38 39 40 36 H 0.000000 37 H 2.264132 0.000000 38 H 4.686513 2.449510 0.000000 39 H 6.303711 4.943407 4.291269 0.000000 40 H 4.768321 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845204 10.139097 7.350613 5.424761 42 H 10.993531 12.213391 13.901212 11.568668 9.467813 43 H 9.609608 11.098080 13.062271 11.487125 9.183531 44 H 5.522817 6.718566 8.684831 7.984331 5.778360 45 H 4.826129 5.501591 7.205807 6.319635 4.273377 46 H 5.800378 6.802813 8.359032 6.286926 3.970222 47 H 5.429786 6.937231 8.818630 7.498731 5.131873 48 H 6.718271 8.072710 9.857309 7.990379 5.624826 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478133 7.181694 6.118547 1.767179 0.000000 46 H 3.372008 6.437106 6.187956 4.651480 4.331317 47 H 4.720721 6.816597 6.074778 4.767091 4.906079 48 H 3.316144 5.104176 4.705435 4.427652 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5969979124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5571473050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000022 -0.000018 0.000023 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2396 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 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 0.000000159 0.000005433 0.000002054 2 9 0.000002749 0.000004210 0.000001951 3 9 -0.000002563 -0.000002191 -0.000001176 4 8 -0.000001082 -0.000001223 -0.000000457 5 7 0.000004520 -0.000001272 0.000000148 6 7 0.000004508 -0.000003563 -0.000000697 7 7 0.000007024 -0.000003016 -0.000000107 8 7 -0.000001423 0.000001207 0.000000263 9 7 -0.000003644 -0.000007182 -0.000003283 10 6 0.000005899 -0.000004510 -0.000000971 11 6 0.000006206 -0.000000687 0.000000420 12 6 0.000002978 0.000000440 0.000000541 13 6 0.000000402 0.000000873 0.000000313 14 6 -0.000001034 0.000003052 0.000001092 15 6 -0.000003837 0.000003302 0.000000799 16 6 -0.000001002 0.000002906 0.000000971 17 6 -0.000000306 0.000003822 0.000001424 18 6 -0.000001104 0.000001532 0.000000440 19 6 -0.000002989 -0.000005841 -0.000002429 20 6 -0.000001584 -0.000000274 -0.000000247 21 6 -0.000000881 -0.000000131 -0.000000193 22 6 -0.000001410 -0.000001823 -0.000000962 23 6 -0.000002674 -0.000003864 -0.000001791 24 6 -0.000003436 -0.000004075 -0.000002082 25 6 -0.000002772 -0.000002323 -0.000001250 26 6 0.000000178 0.000000878 0.000000305 27 6 -0.000001126 -0.000000787 -0.000000451 28 6 -0.000001264 -0.000000625 -0.000000380 29 6 0.000000040 0.000001090 0.000000372 30 6 0.000001388 0.000002672 0.000001206 31 6 0.000001455 0.000002524 0.000001110 32 1 0.000006279 -0.000006371 -0.000001579 33 1 0.000006543 0.000000848 0.000001197 34 1 -0.000001254 -0.000001088 -0.000000684 35 1 -0.000000112 0.000004578 0.000001714 36 1 0.000000110 0.000004564 0.000001757 37 1 0.000000098 0.000001462 0.000000548 38 1 -0.000000822 -0.000001735 -0.000000742 39 1 -0.000004261 -0.000005659 -0.000002697 40 1 -0.000003402 -0.000002453 -0.000001358 41 1 -0.000002162 -0.000002071 -0.000001074 42 1 -0.000000083 0.000001114 0.000000425 43 1 0.000002355 0.000004070 0.000001858 44 1 0.000003869 0.000002234 0.000001352 45 1 0.000003032 0.000000036 0.000000406 46 1 -0.000004819 0.000001716 0.000000006 47 1 -0.000004756 0.000004829 0.000001198 48 1 -0.000003990 0.000003374 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007182 RMS 0.000002682 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 0.000000048 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 66 DE= -4.41D-11 DEPred=-3.25D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00235 0.00280 0.00357 0.00687 Eigenvalues --- 0.00847 0.01135 0.01360 0.01688 0.01780 Eigenvalues --- 0.01830 0.01893 0.01952 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02251 0.02258 0.02274 0.02282 0.02286 Eigenvalues --- 0.02299 0.02313 0.02317 0.02326 0.02554 Eigenvalues --- 0.02586 0.02684 0.03463 0.03831 0.04730 Eigenvalues --- 0.04840 0.04980 0.05379 0.05450 0.05597 Eigenvalues --- 0.05697 0.05911 0.06006 0.06531 0.06943 Eigenvalues --- 0.07552 0.08252 0.08468 0.09616 0.12755 Eigenvalues --- 0.15015 0.15541 0.15795 0.15900 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16029 0.16081 0.16159 0.16567 0.17138 Eigenvalues --- 0.19200 0.19454 0.20753 0.22056 0.22283 Eigenvalues --- 0.22844 0.22928 0.23117 0.23636 0.24044 Eigenvalues --- 0.24308 0.24646 0.24881 0.24992 0.25044 Eigenvalues --- 0.25246 0.25690 0.25811 0.26434 0.26566 Eigenvalues --- 0.29509 0.30003 0.30519 0.31376 0.32593 Eigenvalues --- 0.33719 0.34204 0.34848 0.34961 0.35000 Eigenvalues --- 0.35081 0.35142 0.35378 0.35845 0.35949 Eigenvalues --- 0.35985 0.36002 0.36039 0.36078 0.36181 Eigenvalues --- 0.36398 0.36492 0.36620 0.37112 0.38531 Eigenvalues --- 0.39232 0.40299 0.41652 0.42390 0.42927 Eigenvalues --- 0.43241 0.43901 0.46106 0.46372 0.46839 Eigenvalues --- 0.47058 0.47345 0.47617 0.48048 0.48340 Eigenvalues --- 0.48838 0.49423 0.50520 0.52243 0.52814 Eigenvalues --- 0.53461 0.53806 0.54575 0.55831 0.60182 Eigenvalues --- 0.63573 0.67474 1.29226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.46264198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06165772D-03 Quartic linear search produced a step of -0.18138. Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 0.00000 -0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 -0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 -0.00000 0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 -0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97148 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 -0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 -0.00000 -0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 -0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 0.00000 -0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 -0.00000 0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 -0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 -0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 -0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 -0.00000 -0.00000 -0.00000 2.14660 A42 1.92941 -0.00000 -0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 -0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 0.00000 -0.00000 0.00000 -0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 -0.00000 0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 -0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 -0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 -0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 -0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 -0.00000 0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 -0.00000 0.00000 0.00000 2.08984 A61 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A63 2.10825 -0.00000 -0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 0.00000 -0.00000 0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 0.00000 -0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 -0.00000 0.00000 0.00000 2.08940 A70 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 -0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 -0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 -0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 -0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 -0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13297 0.00000 0.00000 0.00000 0.00001 3.13298 D3 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24162 -0.00000 0.00000 -0.00000 0.00000 1.24162 D6 -0.85336 0.00000 0.00000 -0.00000 0.00000 -0.85336 D7 -2.93646 -0.00000 0.00000 -0.00000 0.00000 -2.93646 D8 0.00644 -0.00000 -0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 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 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.018939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902447 8.102862 6.706419 2 9 0 -1.699274 11.030198 3.033319 3 9 0 2.320430 9.171555 -0.074990 4 8 0 1.177582 8.315599 4.491141 5 7 0 1.079842 11.286282 4.981160 6 7 0 2.365007 11.070273 5.328379 7 7 0 2.159999 13.023979 4.212445 8 7 0 -0.480229 7.326223 6.511741 9 7 0 3.576370 4.014613 12.029188 10 6 0 2.968607 12.139590 4.846967 11 6 0 0.978622 12.447405 4.314605 12 6 0 0.046889 10.313641 5.240529 13 6 0 0.063547 9.133604 4.239015 14 6 0 -1.257829 8.318820 4.395546 15 6 0 -1.261730 7.089072 3.486856 16 6 0 -1.427506 7.895020 5.824002 17 6 0 -2.170448 7.374832 8.072030 18 6 0 -0.877061 7.027926 7.795430 19 6 0 2.820374 4.524963 11.313524 20 6 0 0.069204 6.385528 8.712604 21 6 0 -0.208794 6.272118 10.078867 22 6 0 0.686809 5.661118 10.934424 23 6 0 1.889668 5.153238 10.432869 24 6 0 2.180769 5.263855 9.070545 25 6 0 1.275265 5.874594 8.223256 26 6 0 0.192235 9.629926 2.811445 27 6 0 1.221017 9.172600 1.994429 28 6 0 1.316972 9.629082 0.693061 29 6 0 0.422665 10.534037 0.153054 30 6 0 -0.605854 11.000354 0.960015 31 6 0 -0.699050 10.542222 2.258825 32 1 0 4.029079 12.289085 4.964807 33 1 0 0.039491 12.822855 3.943753 34 1 0 0.993769 7.855468 5.327938 35 1 0 -2.085065 8.974379 4.124952 36 1 0 -2.727326 7.232071 8.981703 37 1 0 -1.126515 6.675008 10.482831 38 1 0 0.465375 5.580079 11.988527 39 1 0 3.109696 4.870425 8.684144 40 1 0 1.494100 5.955039 7.169077 41 1 0 1.937961 8.466334 2.381124 42 1 0 0.532952 10.865639 -0.868448 43 1 0 -1.330829 11.713257 0.596402 44 1 0 -0.907589 10.831384 5.208789 45 1 0 0.198772 9.920680 6.242959 46 1 0 -0.410928 6.452191 3.721423 47 1 0 -2.176952 6.517097 3.627400 48 1 0 -1.196997 7.386891 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848566 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647511 4.215518 4.784173 0.000000 5 N 5.382314 3.403402 5.619233 3.012412 0.000000 6 N 6.200855 4.667685 5.727435 3.114350 1.348655 7 N 7.487701 4.501054 5.766195 4.817848 2.185693 8 N 2.551119 5.225411 7.391480 2.794643 4.523115 9 N 9.328490 12.568871 13.216753 9.004156 10.429982 10 C 7.363560 5.129247 5.784032 4.237604 2.076915 11 C 6.297502 3.289573 5.639165 4.140358 1.342665 12 C 3.966732 2.904189 5.893054 2.414999 1.442322 13 C 3.993449 2.856276 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437289 3.822758 15 C 3.753040 3.991192 5.464005 2.909158 5.033137 16 C 1.731274 4.206080 7.104553 2.956330 4.300910 17 C 1.711941 6.242780 9.474710 4.991705 5.951243 18 C 2.538429 6.274704 8.761427 4.098534 5.466550 19 C 8.171747 11.458930 12.310118 7.975750 9.425694 20 C 3.975516 7.546837 9.489561 4.772256 6.241991 21 C 4.688368 8.631373 10.858385 6.109053 7.265606 22 C 6.059777 9.846211 11.670437 6.985917 8.199896 23 C 6.749154 10.108041 11.258221 6.768436 8.245676 24 C 6.283958 9.206169 9.946378 5.593788 7.362386 25 C 4.971845 7.897061 8.990173 4.460575 6.311556 26 C 5.203827 2.363852 3.615359 2.349414 2.870370 27 C 6.352177 3.613594 2.343332 2.640059 3.661713 28 C 7.502888 4.066654 1.343935 4.021204 4.603296 29 C 7.740386 3.611749 2.347312 4.930554 4.930351 30 C 6.833078 2.344152 3.602620 4.780941 4.369546 31 C 5.530509 1.355880 4.054957 3.669173 3.336043 32 H 8.282737 6.174907 6.167498 4.913653 3.115106 33 H 6.210126 2.658160 5.889394 4.680838 2.125935 34 H 4.140280 4.753595 5.716970 0.972490 3.449369 35 H 2.844579 2.359426 6.089891 3.348575 4.011810 36 H 2.442511 7.132036 10.548229 6.048760 6.850948 37 H 4.410667 8.648176 11.383398 6.625764 7.510009 38 H 6.753319 10.704450 12.722750 8.012559 9.057677 39 H 7.106751 9.643693 9.790050 5.760517 7.680860 40 H 4.914959 7.284186 7.969021 3.583820 5.777606 41 H 6.501526 4.497581 2.583818 2.247903 3.930478 42 H 8.764332 4.498188 2.587387 5.970213 5.890156 43 H 7.268924 2.557516 4.499190 5.745015 5.021927 44 H 3.696916 2.323566 6.410418 3.345464 2.051494 45 H 3.624476 3.890424 6.706646 2.569673 2.057495 46 H 4.224048 4.805358 5.409991 2.566733 5.213229 47 H 3.538552 4.577029 6.401585 3.903019 5.931652 48 H 4.648388 3.725020 4.678881 3.271179 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849086 6.687451 0.000000 9 N 9.805641 12.011505 7.606904 0.000000 10 C 1.318912 1.355953 6.150971 10.861350 0.000000 11 C 2.201430 1.318531 5.760396 11.720711 2.082834 12 C 2.440057 3.587216 3.289150 9.910645 3.467768 13 C 3.199081 4.419371 2.954252 9.961465 4.224326 14 C 4.643879 5.818384 2.463370 10.008405 5.715315 15 C 5.691607 6.888964 3.133195 10.287417 6.727063 16 C 4.971019 6.463244 1.301480 8.865702 6.188439 17 C 6.461754 8.097038 2.300805 7.744424 7.714521 18 C 5.739156 7.616703 1.376340 6.843816 7.043557 19 C 8.880901 11.094804 6.465149 1.159381 9.991039 20 C 6.218563 8.288057 2.455724 5.377842 7.513914 21 C 7.225917 9.252768 3.729504 4.819497 8.479144 22 C 7.968881 10.078047 4.867718 3.501293 9.177927 23 C 7.828989 10.035702 5.070850 2.586439 9.009746 24 C 6.910300 9.155386 4.228682 3.501696 8.107714 25 C 6.046729 8.245184 2.849257 4.820761 7.315525 26 C 3.623602 4.165872 4.410380 11.311539 4.260281 27 C 4.003136 4.542511 5.168120 11.526010 4.471473 28 C 4.966043 4.962065 6.510771 12.850484 5.126937 29 C 5.553758 5.069200 7.179011 13.910115 5.576058 30 C 5.283323 4.724754 6.658579 13.741112 5.402131 31 C 4.369146 4.260271 5.336462 12.503955 4.764636 32 H 2.094474 2.144663 6.881633 10.889321 1.077422 33 H 3.224400 2.146904 6.089141 12.468717 3.140440 34 H 3.495035 5.414603 1.963202 8.144246 4.741837 35 H 5.064005 5.867494 3.314918 10.914581 6.006618 36 H 7.349179 8.954215 3.340512 7.705569 8.580410 37 H 7.620856 9.509381 4.075698 5.620147 8.854074 38 H 8.837896 10.897286 5.825665 3.482906 10.014751 39 H 7.088994 9.347644 4.861876 3.484182 8.220984 40 H 5.505658 7.691229 2.492030 5.632210 6.768680 41 H 3.955904 4.916824 4.920314 10.751156 4.542622 42 H 6.465211 5.755101 8.247496 14.918041 6.342028 43 H 6.038563 5.194193 7.413557 14.630733 6.060875 44 H 3.283482 3.900035 3.763838 10.634477 4.106971 45 H 2.617364 4.195219 2.695273 8.931419 3.813704 46 H 5.622704 7.073836 2.924826 9.532015 6.710783 47 H 6.652378 7.841616 3.442815 10.485856 7.718584 48 H 5.881077 6.795667 4.132946 11.228261 6.762016 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560259 0.000000 15 C 5.866521 3.896883 2.549943 1.529056 0.000000 16 C 5.365812 2.892060 2.503899 1.499627 2.477758 17 C 7.054493 4.644414 4.772422 3.903910 4.683081 18 C 6.703018 4.263464 4.238715 3.656583 4.326144 19 C 10.730424 8.836418 8.881911 8.881638 9.192114 20 C 7.544255 5.242698 5.250233 4.912802 5.438272 21 C 8.530582 6.309421 6.508928 6.131035 6.725377 22 C 9.484770 7.380781 7.568033 7.321333 7.829568 23 C 9.563892 7.548907 7.585635 7.508456 7.869299 24 C 8.698707 6.687511 6.542268 6.558382 6.808803 25 C 7.652933 5.487322 5.288060 5.200208 5.508610 26 C 3.288781 2.527655 1.516856 2.516161 3.004352 27 C 4.020736 3.635618 2.525752 3.555135 3.568257 28 C 4.601413 4.770869 3.793463 4.696253 4.572378 29 C 4.613953 5.106092 4.334196 5.072474 5.081260 30 C 3.982184 4.384112 3.832061 4.406651 4.702469 31 C 3.266578 3.082082 2.546941 3.133900 3.707952 32 H 3.122998 4.453789 5.119500 6.636148 7.564201 33 H 1.077247 2.824506 3.701126 4.708874 5.897304 34 H 4.702442 2.635686 1.919557 2.480674 3.010684 35 H 4.635090 2.753791 2.157521 1.089632 2.153933 36 H 7.919316 5.584687 5.822190 4.936930 5.688741 37 H 8.706272 6.488317 6.815143 6.306694 7.009522 38 H 10.310803 8.253316 8.534866 8.253695 8.805587 39 H 9.002498 7.132172 6.871163 7.025579 7.144478 40 H 7.110875 4.981077 4.553572 4.566513 4.737022 41 H 4.528531 3.894212 2.722211 3.780573 3.654793 42 H 5.437337 6.153093 5.413544 6.115784 6.037549 43 H 4.438195 5.042316 4.676273 5.095197 5.453676 44 H 2.639864 1.086321 2.183122 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846152 4.212740 46 H 6.182661 4.174694 2.771822 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163572 1.088366 48 H 5.818009 4.236222 2.805295 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938254 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709261 1.398247 26 C 3.835226 6.192049 5.723103 10.259293 6.735350 27 C 4.828303 7.188271 6.530939 10.535844 7.363988 28 C 6.071712 8.467167 7.875496 11.878825 8.740174 29 C 6.522821 8.911509 8.508114 12.900157 9.518453 30 C 5.828943 8.134686 7.910539 12.683251 9.047373 31 C 4.499868 6.781645 6.560179 11.427218 7.714893 32 H 7.058353 8.499344 7.730616 10.101918 8.036079 33 H 5.474576 7.183833 7.018311 11.441234 8.011367 34 H 2.471885 4.215842 3.205206 7.089145 3.804143 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718734 2.721930 4.570632 2.155747 38 H 6.851520 5.050510 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756133 4.032376 2.676903 4.580454 2.144324 41 H 4.848316 7.103295 6.269615 9.803102 6.921679 42 H 7.580029 9.971270 9.580133 13.922532 10.586926 43 H 6.474263 8.684003 8.601409 13.555838 9.809054 44 H 3.044837 4.662693 4.599775 9.536059 5.744256 45 H 2.631275 3.929383 3.454795 7.854755 4.314306 46 H 2.745182 4.782777 4.140807 8.473224 5.014665 47 H 2.699148 4.526641 4.395809 9.381810 5.560740 48 H 3.427842 5.713702 5.375105 10.150667 6.475185 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015680 9.054217 9.000451 7.886265 6.675565 27 C 8.707198 9.619741 9.370680 8.140690 7.048267 28 C 10.084172 11.001244 10.734292 9.485968 8.414378 29 C 10.820557 11.834402 11.695285 10.506540 9.357643 30 C 10.279461 11.387153 11.408389 10.317624 9.086621 31 C 8.923407 10.050463 10.127072 9.085925 7.826819 32 H 8.961979 9.525600 9.241055 8.344291 7.703679 33 H 8.978498 10.028908 10.215420 9.381234 8.253461 34 H 5.150192 6.028440 5.845084 4.704523 3.519370 35 H 6.802331 8.064112 8.377914 7.511605 6.139754 36 H 2.910031 4.235249 5.267264 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287242 9.088100 8.706867 7.420457 6.425479 42 H 11.895138 12.900329 12.735461 11.527309 10.398107 43 H 10.990091 12.148003 12.254042 11.213261 9.952418 44 H 6.707673 7.877605 8.207131 7.446374 6.198518 45 H 5.309643 6.355462 6.568332 5.797376 4.631547 46 H 6.363205 7.338816 7.212734 6.061530 4.841835 47 H 6.749450 7.894709 8.044371 7.084361 5.783813 48 H 7.780932 8.868506 8.852834 7.736656 6.467107 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140960 5.140120 5.716551 6.264134 6.259536 33 H 3.391201 4.303513 4.732773 4.444649 3.555372 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038498 36 H 7.235029 8.256941 9.529093 9.938333 9.113072 37 H 8.325911 9.154334 10.513647 11.135365 10.472044 38 H 10.034675 10.647028 12.029431 12.830508 12.335111 39 H 8.102655 8.174846 9.471857 10.586601 10.537717 40 H 5.847102 6.099529 7.447735 8.446287 8.271484 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175519 5.236262 4.262825 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360039 3.611977 4.716911 5.485398 5.324392 47 H 3.996066 4.611343 5.522889 5.913113 5.448200 48 H 2.664161 3.039039 3.795499 4.215037 3.949996 31 32 33 34 35 31 C 0.000000 32 H 5.720933 0.000000 33 H 2.930138 4.152623 0.000000 34 H 4.416303 5.385344 5.244192 0.000000 35 H 2.803854 7.005383 4.399698 3.489750 0.000000 36 H 7.763253 9.346543 8.018297 5.252159 5.199632 37 H 9.097930 9.409920 9.050698 5.697544 6.828510 38 H 10.983890 10.346177 10.833170 7.058331 8.936544 39 H 9.378728 8.349565 9.753902 4.965052 8.038296 40 H 7.068431 7.169732 7.725639 2.692908 5.585117 41 H 3.358287 5.065730 5.002526 3.154103 4.414043 42 H 3.376724 6.948091 5.218378 6.904250 5.946841 43 H 2.129348 6.938527 3.783351 6.532513 4.530010 44 H 2.971429 5.153165 2.542290 3.533473 2.451453 45 H 4.131068 4.681267 3.705987 2.394658 3.255358 46 H 4.353223 7.438346 6.390435 2.554065 3.054014 47 H 4.500981 8.580171 6.691434 3.838820 2.508832 48 H 3.199621 7.596615 5.773581 3.653542 2.478211 36 37 38 39 40 36 H 0.000000 37 H 2.264134 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303709 4.943407 4.291269 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176549 8.845197 10.139091 7.350618 5.424768 42 H 10.993530 12.213383 13.901205 11.568673 9.467819 43 H 9.609605 11.098071 13.062264 11.487131 9.183537 44 H 5.522805 6.718549 8.684819 7.984340 5.778371 45 H 4.826116 5.501571 7.205793 6.319647 4.273392 46 H 5.800385 6.802819 8.359037 6.286921 3.970215 47 H 5.429794 6.937239 8.818635 7.498722 5.131861 48 H 6.718275 8.072713 9.857312 7.990376 5.624823 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714971 0.000000 45 H 4.478132 7.181694 6.118547 1.767179 0.000000 46 H 3.372010 6.437106 6.187955 4.651479 4.331316 47 H 4.720724 6.816601 6.074781 4.767090 4.906077 48 H 3.316149 5.104179 4.705436 4.427651 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971534699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573028615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2581 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2681 2541. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000070 0.000005487 0.000002078 2 9 0.000002794 0.000004138 0.000001939 3 9 -0.000002526 -0.000002226 -0.000001191 4 8 -0.000001022 -0.000001255 -0.000000639 5 7 0.000004561 -0.000001253 0.000000134 6 7 0.000004310 -0.000003508 -0.000000823 7 7 0.000007185 -0.000002911 -0.000000182 8 7 -0.000001440 0.000001186 0.000000326 9 7 -0.000003610 -0.000007190 -0.000003251 10 6 0.000005989 -0.000004482 -0.000000894 11 6 0.000006090 -0.000000906 0.000000549 12 6 0.000002988 0.000000571 0.000000603 13 6 0.000000304 0.000000828 0.000000349 14 6 -0.000001121 0.000003026 0.000000987 15 6 -0.000003789 0.000003332 0.000000763 16 6 -0.000000775 0.000002983 0.000001065 17 6 -0.000000333 0.000003742 0.000001377 18 6 -0.000001004 0.000001648 0.000000372 19 6 -0.000002986 -0.000005849 -0.000002429 20 6 -0.000001607 -0.000000314 -0.000000307 21 6 -0.000000884 -0.000000053 -0.000000180 22 6 -0.000001466 -0.000001889 -0.000000886 23 6 -0.000002676 -0.000003851 -0.000001862 24 6 -0.000003321 -0.000004047 -0.000002069 25 6 -0.000002870 -0.000002345 -0.000001263 26 6 0.000000150 0.000000840 0.000000380 27 6 -0.000001148 -0.000000770 -0.000000444 28 6 -0.000001253 -0.000000614 -0.000000350 29 6 0.000000008 0.000001079 0.000000384 30 6 0.000001379 0.000002696 0.000001193 31 6 0.000001423 0.000002576 0.000001183 32 1 0.000006307 -0.000006378 -0.000001602 33 1 0.000006540 0.000000872 0.000001188 34 1 -0.000001286 -0.000001146 -0.000000609 35 1 -0.000000138 0.000004534 0.000001688 36 1 0.000000065 0.000004542 0.000001729 37 1 0.000000099 0.000001400 0.000000545 38 1 -0.000000835 -0.000001763 -0.000000748 39 1 -0.000004258 -0.000005628 -0.000002684 40 1 -0.000003376 -0.000002419 -0.000001347 41 1 -0.000002149 -0.000002109 -0.000001081 42 1 -0.000000092 0.000001116 0.000000413 43 1 0.000002372 0.000004060 0.000001856 44 1 0.000003885 0.000002257 0.000001361 45 1 0.000002992 0.000000062 0.000000407 46 1 -0.000004795 0.000001696 0.000000031 47 1 -0.000004758 0.000004844 0.000001192 48 1 -0.000003993 0.000003391 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007190 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000031 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 67 DE= 1.59D-11 DEPred=-9.02D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00172 0.00232 0.00304 0.00359 0.00685 Eigenvalues --- 0.00847 0.01140 0.01364 0.01688 0.01781 Eigenvalues --- 0.01827 0.01895 0.01952 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02242 Eigenvalues --- 0.02252 0.02258 0.02274 0.02282 0.02288 Eigenvalues --- 0.02299 0.02313 0.02317 0.02326 0.02581 Eigenvalues --- 0.02586 0.02685 0.03464 0.03849 0.04735 Eigenvalues --- 0.04842 0.04972 0.05377 0.05457 0.05599 Eigenvalues --- 0.05698 0.05922 0.06009 0.06540 0.06947 Eigenvalues --- 0.07567 0.08296 0.08481 0.09621 0.12771 Eigenvalues --- 0.15092 0.15555 0.15821 0.15898 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16030 0.16081 0.16160 0.16597 0.17143 Eigenvalues --- 0.19191 0.19469 0.20803 0.22054 0.22262 Eigenvalues --- 0.22861 0.22910 0.23127 0.23635 0.24031 Eigenvalues --- 0.24309 0.24633 0.24876 0.24993 0.25040 Eigenvalues --- 0.25237 0.25682 0.25832 0.26477 0.26569 Eigenvalues --- 0.29546 0.30014 0.30543 0.31384 0.32611 Eigenvalues --- 0.33729 0.34191 0.34854 0.34962 0.35005 Eigenvalues --- 0.35085 0.35152 0.35380 0.35847 0.35949 Eigenvalues --- 0.35986 0.36003 0.36040 0.36081 0.36187 Eigenvalues --- 0.36400 0.36492 0.36622 0.37125 0.38502 Eigenvalues --- 0.39248 0.40381 0.41655 0.42401 0.42923 Eigenvalues --- 0.43248 0.43905 0.46107 0.46368 0.46845 Eigenvalues --- 0.47136 0.47362 0.47618 0.48047 0.48347 Eigenvalues --- 0.48838 0.49464 0.50544 0.52238 0.52822 Eigenvalues --- 0.53484 0.53792 0.54582 0.55801 0.60168 Eigenvalues --- 0.63556 0.67375 1.29254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.39261989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71878321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -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 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.559029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902450 8.102853 6.706416 2 9 0 -1.699269 11.030204 3.033327 3 9 0 2.320422 9.171551 -0.074995 4 8 0 1.177582 8.315595 4.491138 5 7 0 1.079848 11.286280 4.981156 6 7 0 2.365017 11.070267 5.328356 7 7 0 2.159998 13.023981 4.212440 8 7 0 -0.480228 7.326225 6.511743 9 7 0 3.576369 4.014622 12.029197 10 6 0 2.968613 12.139586 4.846944 11 6 0 0.978622 12.447408 4.314610 12 6 0 0.046897 10.313640 5.240530 13 6 0 0.063549 9.133603 4.239015 14 6 0 -1.257828 8.318822 4.395548 15 6 0 -1.261731 7.089074 3.486857 16 6 0 -1.427505 7.895021 5.824003 17 6 0 -2.170453 7.374821 8.072026 18 6 0 -0.877063 7.027923 7.795430 19 6 0 2.820372 4.524969 11.313531 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208804 6.272105 10.078866 22 6 0 0.686799 5.661106 10.934425 23 6 0 1.889666 5.153241 10.432874 24 6 0 2.180775 5.263870 9.070553 25 6 0 1.275270 5.874606 8.223262 26 6 0 0.192236 9.629927 2.811446 27 6 0 1.221014 9.172598 1.994427 28 6 0 1.316967 9.629081 0.693059 29 6 0 0.422662 10.534040 0.153056 30 6 0 -0.605853 11.000359 0.960020 31 6 0 -0.699047 10.542226 2.258830 32 1 0 4.029087 12.289078 4.964772 33 1 0 0.039487 12.822864 3.943773 34 1 0 0.993770 7.855464 5.327935 35 1 0 -2.085064 8.974382 4.124954 36 1 0 -2.727334 7.232054 8.981697 37 1 0 -1.126531 6.674984 10.482827 38 1 0 0.465358 5.580059 11.988526 39 1 0 3.109708 4.870452 8.684155 40 1 0 1.494112 5.955061 7.169085 41 1 0 1.937956 8.466329 2.381119 42 1 0 0.532947 10.865642 -0.868446 43 1 0 -1.330827 11.713265 0.596409 44 1 0 -0.907581 10.831383 5.208796 45 1 0 0.198785 9.920678 6.242959 46 1 0 -0.410931 6.452191 3.721425 47 1 0 -2.176955 6.517101 3.627399 48 1 0 -1.196994 7.386893 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848569 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647514 4.215518 4.784173 0.000000 5 N 5.382326 3.403395 5.619232 3.012415 0.000000 6 N 6.200871 4.667674 5.727418 3.114347 1.348655 7 N 7.487711 4.501044 5.766199 4.817854 2.185693 8 N 2.551119 5.225409 7.391481 2.794644 4.523115 9 N 9.328490 12.568868 13.216762 9.004159 10.429982 10 C 7.363574 5.129235 5.784018 4.237605 2.076915 11 C 6.297509 3.289567 5.639175 4.140366 1.342665 12 C 3.966743 2.904187 5.893054 2.415000 1.442322 13 C 3.993453 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789367 2.437288 3.822758 15 C 3.753034 3.991194 5.464002 2.909155 5.033136 16 C 1.731274 4.206079 7.104552 2.956331 4.300913 17 C 1.711941 6.242782 9.474711 4.991709 5.951256 18 C 2.538429 6.274703 8.761429 4.098537 5.466557 19 C 8.171748 11.458927 12.310126 7.975753 9.425695 20 C 3.975516 7.546836 9.489565 4.772259 6.241996 21 C 4.688367 8.631374 10.858391 6.109060 7.265619 22 C 6.059777 9.846212 11.670445 6.985923 8.199908 23 C 6.749154 10.108039 11.258227 6.768439 8.245678 24 C 6.283959 9.206163 9.946382 5.593787 7.362379 25 C 4.971846 7.897056 8.990176 4.460573 6.311549 26 C 5.203829 2.363852 3.615359 2.349413 2.870367 27 C 6.352177 3.613594 2.343332 2.640058 3.661712 28 C 7.502888 4.066654 1.343935 4.021204 4.603293 29 C 7.740386 3.611749 2.347312 4.930554 4.930346 30 C 6.833079 2.344152 3.602621 4.780941 4.369539 31 C 5.530511 1.355880 4.054957 3.669173 3.336037 32 H 8.282754 6.174893 6.167476 4.913652 3.115106 33 H 6.210128 2.658159 5.889417 4.680849 2.125935 34 H 4.140283 4.753594 5.716970 0.972490 3.449371 35 H 2.844579 2.359427 6.089889 3.348574 4.011810 36 H 2.442511 7.132038 10.548230 6.048764 6.850964 37 H 4.410666 8.648180 11.383406 6.625773 7.510029 38 H 6.753319 10.704452 12.722760 8.012568 9.057693 39 H 7.106752 9.643685 9.790053 5.760513 7.680845 40 H 4.914961 7.284179 7.969021 3.583812 5.777590 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498188 2.587387 5.970213 5.890151 43 H 7.268925 2.557516 4.499190 5.745015 5.021919 44 H 3.696924 2.323567 6.410420 3.345464 2.051494 45 H 3.624492 3.890424 6.706645 2.569672 2.057496 46 H 4.224041 4.805361 5.409993 2.566731 5.213230 47 H 3.538544 4.577030 6.401580 3.903017 5.931651 48 H 4.648384 3.725025 4.678874 3.271173 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687452 0.000000 9 N 9.805650 12.011509 7.606904 0.000000 10 C 1.318912 1.355953 6.150975 10.861361 0.000000 11 C 2.201429 1.318532 5.760395 11.720709 2.082834 12 C 2.440057 3.587216 3.289147 9.910641 3.467768 13 C 3.199076 4.419372 2.954251 9.961466 4.224323 14 C 4.643877 5.818384 2.463370 10.008406 5.715313 15 C 5.691600 6.888964 3.133197 10.287421 6.727058 16 C 4.971024 6.463246 1.301480 8.865703 6.188443 17 C 6.461775 8.097050 2.300805 7.744424 7.714540 18 C 5.739170 7.616710 1.376340 6.843816 7.043570 19 C 8.880911 11.094809 6.465150 1.159381 9.991051 20 C 6.218577 8.288064 2.455724 5.377842 7.513928 21 C 7.225943 9.252784 3.729504 4.819497 8.479169 22 C 7.968905 10.078062 4.867719 3.501293 9.177951 23 C 7.829001 10.035708 5.070851 2.586439 9.009758 24 C 6.910298 9.155382 4.228682 3.501697 8.107713 25 C 6.046727 8.245180 2.849257 4.820761 7.315524 26 C 3.623589 4.165871 4.410380 11.311540 4.260271 27 C 4.003121 4.542513 5.168120 11.526015 4.471462 28 C 4.966025 4.962065 6.510772 12.850490 5.126922 29 C 5.553739 5.069195 7.179011 13.910119 5.576041 30 C 5.283306 4.724745 6.658579 13.741113 5.402113 31 C 4.369132 4.260263 5.336461 12.503955 4.764622 32 H 2.094475 2.144663 6.881639 10.889338 1.077422 33 H 3.224400 2.146904 6.089139 12.468710 3.140440 34 H 3.495036 5.414609 1.963203 8.144249 4.741841 35 H 5.064003 5.867492 3.314918 10.914582 6.006616 36 H 7.349205 8.954231 3.340512 7.705569 8.580434 37 H 7.620891 9.509405 4.075699 5.620147 8.854109 38 H 8.837926 10.897307 5.825665 3.482906 10.014782 39 H 7.088981 9.347632 4.861876 3.484182 8.220973 40 H 5.505642 7.691215 2.492030 5.632210 6.768666 41 H 3.955891 4.916831 4.920316 10.751163 4.542616 42 H 6.465192 5.755096 8.247496 14.918046 6.342010 43 H 6.038546 5.194181 7.413557 14.630732 6.060857 44 H 3.283483 3.900033 3.763832 10.634468 4.106971 45 H 2.617368 4.195219 2.695272 8.931412 3.813706 46 H 5.622699 7.073839 2.924827 9.532018 6.710780 47 H 6.652374 7.841615 3.442819 10.485864 7.718581 48 H 5.881065 6.795665 4.132946 11.228264 6.762005 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438660 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365813 2.892061 2.503900 1.499627 2.477757 17 C 7.054501 4.644423 4.772426 3.903910 4.683076 18 C 6.703021 4.263467 4.238717 3.656583 4.326142 19 C 10.730423 8.836414 8.881911 8.881640 9.192117 20 C 7.544257 5.242698 5.250235 4.912802 5.438273 21 C 8.530592 6.309428 6.508933 6.131036 6.725375 22 C 9.484777 7.380785 7.568037 7.321335 7.829568 23 C 9.563892 7.548904 7.585636 7.508457 7.869301 24 C 8.698700 6.687502 6.542265 6.558383 6.808809 25 C 7.652926 5.487313 5.288057 5.200209 5.508615 26 C 3.288785 2.527655 1.516856 2.516160 3.004352 27 C 4.020745 3.635617 2.525752 3.555134 3.568255 28 C 4.601421 4.770869 3.793463 4.696251 4.572376 29 C 4.613958 5.106091 4.334196 5.072473 5.081260 30 C 3.982184 4.384111 3.832060 4.406650 4.702471 31 C 3.266577 3.082080 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119496 6.636145 7.564193 33 H 1.077247 2.824507 3.701134 4.708877 5.897311 34 H 4.702447 2.635685 1.919556 2.480673 3.010682 35 H 4.635089 2.753793 2.157521 1.089632 2.153933 36 H 7.919326 5.584698 5.822194 4.936930 5.688735 37 H 8.706288 6.488330 6.815151 6.306695 7.009518 38 H 10.310815 8.253323 8.534872 8.253697 8.805585 39 H 9.002484 7.132157 6.871158 7.025580 7.144485 40 H 7.110860 4.981061 4.553565 4.566514 4.737031 41 H 4.528543 3.894212 2.722211 3.780571 3.654789 42 H 5.437342 6.153092 5.413544 6.115783 6.037549 43 H 4.438191 5.042314 4.676272 5.095197 5.453678 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846155 4.212741 46 H 6.182666 4.174694 2.771823 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818011 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015204 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763927 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479055 3.709262 1.398247 26 C 3.835226 6.192052 5.723104 10.259295 6.735351 27 C 4.828303 7.188273 6.530941 10.535848 7.363991 28 C 6.071711 8.467169 7.875498 11.878830 8.740177 29 C 6.522820 8.911510 8.508115 12.900161 9.518455 30 C 5.828942 8.134687 7.910539 12.683252 9.047373 31 C 4.499867 6.781647 6.560180 11.427218 7.714894 32 H 7.058358 8.499367 7.730632 10.101936 8.036097 33 H 5.474575 7.183834 7.018309 11.441228 8.011364 34 H 2.471886 4.215846 3.205209 7.089148 3.804147 35 H 2.117586 4.259726 4.326703 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718732 2.721930 4.570632 2.155747 38 H 6.851520 5.050509 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032377 2.676903 4.580454 2.144324 41 H 4.848316 7.103297 6.269617 9.803109 6.921683 42 H 7.580029 9.971271 9.580134 13.922536 10.586928 43 H 6.474262 8.684004 8.601409 13.555839 9.809054 44 H 3.044835 4.662698 4.599773 9.536052 5.744252 45 H 2.631280 3.929397 3.454800 7.854750 4.314307 46 H 2.745180 4.782770 4.140804 8.473227 5.014664 47 H 2.699149 4.526636 4.395809 9.381817 5.560742 48 H 3.427842 5.713698 5.375104 10.150669 6.475185 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015684 9.054221 9.000453 7.886264 6.675563 27 C 8.707204 9.619747 9.370684 8.140691 7.048268 28 C 10.084178 11.001251 10.734297 9.485971 8.414379 29 C 10.820561 11.834407 11.695288 10.506541 9.357643 30 C 10.279464 11.387156 11.408390 10.317623 9.086619 31 C 8.923410 10.050466 10.127072 9.085922 7.826816 32 H 8.962011 9.525631 9.241073 8.344293 7.703681 33 H 8.978499 10.028908 10.215415 9.381224 8.253452 34 H 5.150199 6.028446 5.845087 4.704522 3.519369 35 H 6.802332 8.064113 8.377914 7.511606 6.139754 36 H 2.910030 4.235248 5.267264 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136546 1.079655 41 H 8.287249 9.088108 8.706873 7.420460 6.425481 42 H 11.895143 12.900335 12.735464 11.527310 10.398107 43 H 10.990093 12.148005 12.254042 11.213258 9.952415 44 H 6.707674 7.877604 8.207124 7.446362 6.198506 45 H 5.309651 6.355467 6.568327 5.797364 4.631535 46 H 6.363202 7.338814 7.212736 6.061535 4.841840 47 H 6.749449 7.894710 8.044377 7.084371 5.783823 48 H 7.780930 8.868505 8.852836 7.736659 6.467110 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140946 5.140104 5.716529 6.264110 6.259513 33 H 3.391216 4.303533 4.732794 4.444668 3.555386 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949464 4.038497 36 H 7.235032 8.256943 9.529094 9.938335 9.113073 37 H 8.325918 9.154342 10.513654 11.135371 10.472050 38 H 10.034681 10.647036 12.029439 12.830515 12.335116 39 H 8.102651 8.174845 9.471858 10.586600 10.537714 40 H 5.847097 6.099526 7.447732 8.446284 8.271480 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236265 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360041 3.611978 4.716913 5.485402 5.324396 47 H 3.996064 4.611340 5.522886 5.913110 5.448199 48 H 2.664159 3.039033 3.795494 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720915 0.000000 33 H 2.930149 4.152623 0.000000 34 H 4.416303 5.385348 5.244198 0.000000 35 H 2.803854 7.005380 4.399700 3.489750 0.000000 36 H 7.763255 9.346571 8.018300 5.252164 5.199632 37 H 9.097936 9.409961 9.050704 5.697553 6.828511 38 H 10.983894 10.346217 10.833173 7.058339 8.936546 39 H 9.378723 8.349555 9.753888 4.965048 8.038296 40 H 7.068426 7.169719 7.725625 2.692899 5.585117 41 H 3.358287 5.065718 5.002545 3.154104 4.414042 42 H 3.376724 6.948064 5.218397 6.904250 5.946839 43 H 2.129348 6.938504 3.783360 6.532513 4.530009 44 H 2.971430 5.153166 2.542286 3.533471 2.451455 45 H 4.131067 4.681271 3.705984 2.394656 3.255363 46 H 4.353227 7.438341 6.390445 2.554063 3.054014 47 H 4.500980 8.580165 6.691438 3.838819 2.508831 48 H 3.199623 7.596601 5.773591 3.653538 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264131 0.000000 38 H 4.686512 2.449511 0.000000 39 H 6.303710 4.943407 4.291269 0.000000 40 H 4.768321 4.285667 4.942264 2.466164 0.000000 41 H 8.176551 8.845205 10.139100 7.350619 5.424765 42 H 10.993531 12.213389 13.901212 11.568673 9.467817 43 H 9.609607 11.098075 13.062268 11.487127 9.183533 44 H 5.522812 6.718556 8.684821 7.984324 5.778355 45 H 4.826132 5.501588 7.205801 6.319628 4.273372 46 H 5.800376 6.802813 8.359034 6.286930 3.970225 47 H 5.429786 6.937233 8.818634 7.498736 5.131877 48 H 6.718271 8.072710 9.857310 7.990382 5.624828 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372009 6.437110 6.187959 4.651478 4.331315 47 H 4.720720 6.816598 6.074780 4.767090 4.906081 48 H 3.316141 5.104178 4.705439 4.427652 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5970859934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572353835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000003 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2786 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3109. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2385 616. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000138 0.000005408 0.000002083 2 9 0.000002781 0.000004150 0.000001938 3 9 -0.000002573 -0.000002187 -0.000001142 4 8 -0.000001005 -0.000001227 -0.000000534 5 7 0.000004561 -0.000001216 0.000000167 6 7 0.000004396 -0.000003535 -0.000000702 7 7 0.000007052 -0.000002956 -0.000000178 8 7 -0.000001369 0.000001193 0.000000201 9 7 -0.000003531 -0.000007259 -0.000003174 10 6 0.000005932 -0.000004490 -0.000000923 11 6 0.000006182 -0.000000811 0.000000420 12 6 0.000003069 0.000000578 0.000000617 13 6 0.000000247 0.000000739 0.000000299 14 6 -0.000001056 0.000003106 0.000001033 15 6 -0.000003849 0.000003222 0.000000731 16 6 -0.000000947 0.000002966 0.000000982 17 6 -0.000000331 0.000003845 0.000001441 18 6 -0.000001114 0.000001572 0.000000438 19 6 -0.000003298 -0.000005620 -0.000002729 20 6 -0.000001593 -0.000000284 -0.000000292 21 6 -0.000000888 -0.000000119 -0.000000110 22 6 -0.000001303 -0.000001906 -0.000000916 23 6 -0.000002566 -0.000003926 -0.000001777 24 6 -0.000003362 -0.000004127 -0.000001894 25 6 -0.000002772 -0.000002325 -0.000001244 26 6 0.000000194 0.000000870 0.000000331 27 6 -0.000001163 -0.000000750 -0.000000450 28 6 -0.000001178 -0.000000654 -0.000000452 29 6 -0.000000016 0.000001095 0.000000436 30 6 0.000001349 0.000002702 0.000001194 31 6 0.000001424 0.000002550 0.000001114 32 1 0.000006288 -0.000006389 -0.000001561 33 1 0.000006554 0.000000864 0.000001180 34 1 -0.000001246 -0.000001138 -0.000000615 35 1 -0.000000089 0.000004548 0.000001728 36 1 0.000000084 0.000004578 0.000001748 37 1 0.000000096 0.000001439 0.000000544 38 1 -0.000000833 -0.000001722 -0.000000784 39 1 -0.000004311 -0.000005643 -0.000002701 40 1 -0.000003400 -0.000002451 -0.000001390 41 1 -0.000002146 -0.000002103 -0.000001068 42 1 -0.000000082 0.000001120 0.000000408 43 1 0.000002379 0.000004056 0.000001848 44 1 0.000003888 0.000002236 0.000001375 45 1 0.000002973 0.000000038 0.000000418 46 1 -0.000004818 0.000001716 0.000000010 47 1 -0.000004748 0.000004856 0.000001205 48 1 -0.000004002 0.000003392 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007259 RMS 0.000002681 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 0.000000047 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 68 DE= -3.18D-12 DEPred=-2.56D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00233 0.00280 0.00355 0.00682 Eigenvalues --- 0.00847 0.01135 0.01360 0.01688 0.01778 Eigenvalues --- 0.01827 0.01891 0.01951 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02241 Eigenvalues --- 0.02251 0.02258 0.02274 0.02282 0.02287 Eigenvalues --- 0.02299 0.02313 0.02317 0.02327 0.02548 Eigenvalues --- 0.02587 0.02682 0.03464 0.03827 0.04732 Eigenvalues --- 0.04841 0.04975 0.05377 0.05447 0.05596 Eigenvalues --- 0.05697 0.05904 0.05996 0.06532 0.06919 Eigenvalues --- 0.07557 0.08257 0.08457 0.09616 0.12754 Eigenvalues --- 0.14980 0.15522 0.15794 0.15899 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16027 0.16080 0.16159 0.16566 0.17148 Eigenvalues --- 0.19195 0.19460 0.20782 0.22054 0.22269 Eigenvalues --- 0.22840 0.22910 0.23131 0.23637 0.24041 Eigenvalues --- 0.24314 0.24639 0.24876 0.24991 0.25033 Eigenvalues --- 0.25247 0.25685 0.25813 0.26437 0.26566 Eigenvalues --- 0.29500 0.30007 0.30520 0.31350 0.32584 Eigenvalues --- 0.33714 0.34208 0.34850 0.34959 0.35001 Eigenvalues --- 0.35080 0.35139 0.35378 0.35845 0.35949 Eigenvalues --- 0.35987 0.36003 0.36038 0.36076 0.36178 Eigenvalues --- 0.36399 0.36492 0.36623 0.37120 0.38518 Eigenvalues --- 0.39226 0.40327 0.41621 0.42407 0.42923 Eigenvalues --- 0.43247 0.43891 0.46107 0.46364 0.46831 Eigenvalues --- 0.47040 0.47344 0.47617 0.48052 0.48331 Eigenvalues --- 0.48838 0.49414 0.50541 0.52225 0.52775 Eigenvalues --- 0.53443 0.53795 0.54572 0.55808 0.60176 Eigenvalues --- 0.63561 0.67457 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.43105247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25885091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 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-0.00940 0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.059224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902432 8.102895 6.706429 2 9 0 -1.699289 11.030181 3.033302 3 9 0 2.320454 9.171568 -0.074975 4 8 0 1.177588 8.315618 4.491153 5 7 0 1.079818 11.286297 4.981165 6 7 0 2.364979 11.070303 5.328411 7 7 0 2.159976 13.023994 4.212450 8 7 0 -0.480229 7.326214 6.511737 9 7 0 3.576360 4.014566 12.029166 10 6 0 2.968579 12.139619 4.846998 11 6 0 0.978602 12.447411 4.314594 12 6 0 0.046869 10.313651 5.240526 13 6 0 0.063545 9.133610 4.239017 14 6 0 -1.257824 8.318813 4.395544 15 6 0 -1.261704 7.089060 3.486861 16 6 0 -1.427502 7.895021 5.824001 17 6 0 -2.170433 7.374865 8.072040 18 6 0 -0.877054 7.027936 7.795431 19 6 0 2.820367 4.524926 11.313506 20 6 0 0.069208 6.385528 8.712602 21 6 0 -0.208759 6.272173 10.078875 22 6 0 0.686840 5.661160 10.934428 23 6 0 1.889664 5.153214 10.432856 24 6 0 2.180734 5.263777 9.070522 25 6 0 1.275234 5.874528 8.223237 26 6 0 0.192237 9.629928 2.811445 27 6 0 1.221029 9.172610 1.994438 28 6 0 1.316987 9.629087 0.693068 29 6 0 0.422673 10.534030 0.153052 30 6 0 -0.605856 11.000339 0.960005 31 6 0 -0.699054 10.542212 2.258817 32 1 0 4.029048 12.289125 4.964857 33 1 0 0.039475 12.822848 3.943719 34 1 0 0.993772 7.855481 5.327946 35 1 0 -2.085065 8.974361 4.124940 36 1 0 -2.727306 7.232116 8.981719 37 1 0 -1.126451 6.675118 10.482850 38 1 0 0.465431 5.580165 11.988539 39 1 0 3.109635 4.870295 8.684108 40 1 0 1.494044 5.954932 7.169049 41 1 0 1.937978 8.466354 2.381140 42 1 0 0.532962 10.865628 -0.868450 43 1 0 -1.330837 11.713233 0.596384 44 1 0 -0.907612 10.831387 5.208774 45 1 0 0.198745 9.920695 6.242959 46 1 0 -0.410901 6.452186 3.721442 47 1 0 -2.176924 6.517079 3.627397 48 1 0 -1.196960 7.386873 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848548 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647500 4.215518 4.784174 0.000000 5 N 5.382277 3.403410 5.619235 3.012408 0.000000 6 N 6.200812 4.667698 5.727456 3.114352 1.348655 7 N 7.487665 4.501067 5.766190 4.817838 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523124 9 N 9.328489 12.568886 13.216739 9.004155 10.430010 10 C 7.363518 5.129263 5.784047 4.237600 2.076915 11 C 6.297470 3.289582 5.639152 4.140348 1.342665 12 C 3.966698 2.904190 5.893054 2.414998 1.442322 13 C 3.993435 2.856276 4.868840 1.404910 2.493523 14 C 2.844565 3.066286 5.789370 2.437289 3.822759 15 C 3.753061 3.991194 5.464007 2.909157 5.033137 16 C 1.731274 4.206078 7.104552 2.956328 4.300905 17 C 1.711941 6.242771 9.474706 4.991694 5.951214 18 C 2.538428 6.274704 8.761422 4.098528 5.466542 19 C 8.171746 11.458944 12.310105 7.975749 9.425719 20 C 3.975516 7.546842 9.489554 4.772251 6.241994 21 C 4.688369 8.631362 10.858365 6.109031 7.265571 22 C 6.059779 9.846206 11.670416 6.985898 8.199874 23 C 6.749153 10.108052 11.258209 6.768434 8.245696 24 C 6.283956 9.206194 9.946379 5.593805 7.362445 25 C 4.971842 7.897086 8.990177 4.460595 6.311613 26 C 5.203817 2.363853 3.615359 2.349413 2.870373 27 C 6.352172 3.613595 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603300 29 C 7.740381 3.611749 2.347312 4.930554 4.930357 30 C 6.833069 2.344152 3.602620 4.780941 4.369553 31 C 5.530497 1.355880 4.054957 3.669173 3.336050 32 H 8.282694 6.174924 6.167524 4.913652 3.115106 33 H 6.210100 2.658160 5.889364 4.680823 2.125935 34 H 4.140270 4.753597 5.716968 0.972490 3.449371 35 H 2.844579 2.359426 6.089892 3.348575 4.011815 36 H 2.442513 7.132024 10.548225 6.048748 6.850913 37 H 4.410670 8.648149 11.383369 6.625728 7.509936 38 H 6.753322 10.704436 12.722722 8.012532 9.057633 39 H 7.106748 9.643731 9.790061 5.760550 7.680952 40 H 4.914953 7.284225 7.969039 3.583868 5.777705 41 H 6.501523 4.497581 2.583818 2.247903 3.930476 42 H 8.764327 4.498188 2.587387 5.970213 5.890162 43 H 7.268913 2.557516 4.499190 5.745015 5.021936 44 H 3.696883 2.323564 6.410414 3.345464 2.051494 45 H 3.624431 3.890423 6.706648 2.569675 2.057494 46 H 4.224064 4.805363 5.410002 2.566735 5.213230 47 H 3.538589 4.577027 6.401584 3.903020 5.931652 48 H 4.648409 3.725024 4.678877 3.271172 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849090 6.687458 0.000000 9 N 9.805662 12.011536 7.606901 0.000000 10 C 1.318912 1.355953 6.150976 10.861374 0.000000 11 C 2.201430 1.318531 5.760407 11.720745 2.082834 12 C 2.440057 3.587216 3.289163 9.910672 3.467768 13 C 3.199087 4.419368 2.954256 9.961471 4.224329 14 C 4.643882 5.818385 2.463368 10.008400 5.715317 15 C 5.691611 6.888963 3.133181 10.287388 6.727066 16 C 4.971010 6.463240 1.301480 8.865700 6.188431 17 C 6.461713 8.097008 2.300805 7.744423 7.714482 18 C 5.739138 7.616694 1.376340 6.843815 7.043540 19 C 8.880918 11.094831 6.465147 1.159381 9.991058 20 C 6.218556 8.288059 2.455723 5.377841 7.513908 21 C 7.225863 9.252726 3.729500 4.819497 8.479089 22 C 7.968840 10.078018 4.867715 3.501292 9.177885 23 C 7.829000 10.035722 5.070848 2.586439 9.009758 24 C 6.910361 9.155450 4.228682 3.501696 8.107778 25 C 6.046788 8.245244 2.849258 4.820761 7.315585 26 C 3.623617 4.165872 4.410382 11.311541 4.260293 27 C 4.003154 4.542506 5.168119 11.526005 4.471484 28 C 4.966064 4.962063 6.510769 12.850476 5.126954 29 C 5.553780 5.069206 7.179010 13.910113 5.576080 30 C 5.283344 4.724765 6.658581 13.741116 5.402153 31 C 4.369164 4.260279 5.336465 12.503962 4.764654 32 H 2.094475 2.144663 6.881635 10.889340 1.077422 33 H 3.224400 2.146905 6.089154 12.468755 3.140440 34 H 3.495038 5.414600 1.963202 8.144246 4.741837 35 H 5.064011 5.867500 3.314919 10.914582 6.006625 36 H 7.349130 8.954178 3.340512 7.705568 8.580362 37 H 7.620760 9.509298 4.075692 5.620148 8.853975 38 H 8.837829 10.897231 5.825661 3.482905 10.014680 39 H 7.089099 9.347748 4.861878 3.484181 8.221094 40 H 5.505770 7.691332 2.492032 5.632211 6.768791 41 H 3.955918 4.916814 4.920312 10.751145 4.542628 42 H 6.465235 5.755107 8.247495 14.918037 6.342052 43 H 6.038583 5.194208 7.413560 14.630740 6.060899 44 H 3.283481 3.900036 3.763855 10.634510 4.106971 45 H 2.617359 4.195219 2.695288 8.931452 3.813701 46 H 5.622710 7.073836 2.924804 9.531974 6.710786 47 H 6.652382 7.841616 3.442803 10.485827 7.718587 48 H 5.881082 6.795665 4.132931 11.228228 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503897 1.499627 2.477758 17 C 7.054470 4.644391 4.772412 3.903911 4.683091 18 C 6.703015 4.263461 4.238712 3.656581 4.326138 19 C 10.730454 8.836442 8.881916 8.881633 9.192087 20 C 7.544263 5.242706 5.250234 4.912799 5.438258 21 C 8.530553 6.309399 6.508911 6.131030 6.725374 22 C 9.484753 7.380770 7.568021 7.321328 7.829558 23 C 9.563916 7.548927 7.585639 7.508451 7.869274 24 C 8.698769 6.687562 6.542289 6.558380 6.808767 25 C 7.652991 5.487373 5.288083 5.200206 5.508575 26 C 3.288775 2.527655 1.516856 2.516161 3.004354 27 C 4.020724 3.635617 2.525752 3.555136 3.568259 28 C 4.601402 4.770869 3.793463 4.696253 4.572380 29 C 4.613948 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406651 4.702471 31 C 3.266579 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119505 6.636152 7.564205 33 H 1.077247 2.824506 3.701116 4.708871 5.897297 34 H 4.702440 2.635691 1.919558 2.480672 3.010675 35 H 4.635095 2.753792 2.157522 1.089632 2.153933 36 H 7.919287 5.584661 5.822178 4.936931 5.688754 37 H 8.706205 6.488264 6.815111 6.306686 7.009530 38 H 10.310764 8.253289 8.534846 8.253689 8.805583 39 H 9.002591 7.132245 6.871197 7.025579 7.144432 40 H 7.110969 4.981160 4.553615 4.566513 4.736972 41 H 4.528517 3.894211 2.722211 3.780574 3.654794 42 H 5.437332 6.153093 5.413544 6.115784 6.037552 43 H 4.438199 5.042316 4.676273 5.095197 5.453678 44 H 2.639867 1.086321 2.183122 2.664023 4.134655 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182659 4.174695 2.771825 2.157773 1.088349 47 H 6.752661 4.686299 3.498574 2.163571 1.088366 48 H 5.818004 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015209 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192041 5.723099 10.259295 6.735348 27 C 4.828303 7.188265 6.530935 10.535838 7.363983 28 C 6.071711 8.467163 7.875492 11.878818 8.740169 29 C 6.522820 8.911503 8.508111 12.900155 9.518450 30 C 5.828941 8.134679 7.910536 12.683254 9.047373 31 C 4.499866 6.781638 6.560177 11.427224 7.714894 32 H 7.058344 8.499301 7.730595 10.101932 8.036068 33 H 5.474575 7.183819 7.018314 11.441269 8.011381 34 H 2.471882 4.215832 3.205199 7.089145 3.804139 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825316 2.718741 2.721929 4.570632 2.155746 38 H 6.851517 5.050515 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032369 2.676901 4.580455 2.144323 41 H 4.848316 7.103290 6.269609 9.803092 6.921672 42 H 7.580029 9.971266 9.580129 13.922528 10.586923 43 H 6.474262 8.683996 8.601407 13.555845 9.809055 44 H 3.044838 4.662677 4.599779 9.536090 5.744271 45 H 2.631266 3.929350 3.454789 7.854786 4.314316 46 H 2.745178 4.782781 4.140794 8.473184 5.014641 47 H 2.699152 4.526664 4.395810 9.381783 5.560730 48 H 3.427843 5.713711 5.375099 10.150635 6.475170 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015663 9.054203 9.000452 7.886281 6.675583 27 C 8.707179 9.619723 9.370674 8.140699 7.048278 28 C 10.084154 11.001227 10.734285 9.485975 8.414387 29 C 10.820540 11.834387 11.695282 10.506551 9.357655 30 C 10.279447 11.387142 11.408392 10.317640 9.086637 31 C 8.923393 10.050453 10.127077 9.085944 7.826838 32 H 8.961914 9.525547 9.241061 8.344355 7.703739 33 H 8.978480 10.028902 10.215449 9.381293 8.253516 34 H 5.150172 6.028424 5.845082 4.704539 3.519390 35 H 6.802330 8.064111 8.377914 7.511608 6.139757 36 H 2.910038 4.235253 5.267262 5.288772 4.294027 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287221 9.088079 8.706857 7.420462 6.425487 42 H 11.895122 12.900314 12.735457 11.527318 10.398117 43 H 10.990079 12.147994 12.254047 11.213279 9.952435 44 H 6.707660 7.877603 8.207158 7.446426 6.198569 45 H 5.309616 6.355451 6.568358 5.797437 4.631608 46 H 6.363193 7.338796 7.212698 6.061480 4.841787 47 H 6.749461 7.894710 8.044348 7.084318 5.783771 48 H 7.780925 8.868493 8.852807 7.736617 6.467072 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140975 5.140139 5.716577 6.264165 6.259564 33 H 3.391182 4.303488 4.732745 4.444624 3.555354 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235020 8.256935 9.529087 9.938328 9.113065 37 H 8.325881 9.154304 10.513618 11.135336 10.472017 38 H 10.034653 10.647002 12.029405 12.830486 12.335093 39 H 8.102684 8.174866 9.471875 10.586622 10.537745 40 H 5.847137 6.099557 7.447758 8.446312 8.271514 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175516 5.236259 4.262821 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360046 3.611986 4.716921 5.485408 5.324399 47 H 3.996065 4.611343 5.522888 5.913111 5.448197 48 H 2.664159 3.039034 3.795496 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720954 0.000000 33 H 2.930124 4.152623 0.000000 34 H 4.416304 5.385344 5.244188 0.000000 35 H 2.803854 7.005391 4.399701 3.489750 0.000000 36 H 7.763244 9.346488 8.018280 5.252148 5.199634 37 H 9.097901 9.409808 9.050647 5.697511 6.828505 38 H 10.983872 10.346092 10.833146 7.058308 8.936542 39 H 9.378759 8.349682 9.753988 4.965082 8.038301 40 H 7.068465 7.169847 7.725723 2.692958 5.585121 41 H 3.358287 5.065742 5.002500 3.154101 4.414044 42 H 3.376724 6.948124 5.218353 6.904249 5.946840 43 H 2.129348 6.938557 3.783339 6.532513 4.530009 44 H 2.971425 5.153165 2.542294 3.533480 2.451456 45 H 4.131067 4.681263 3.705991 2.394666 3.255356 46 H 4.353230 7.438352 6.390429 2.554055 3.054014 47 H 4.500978 8.580175 6.691428 3.838815 2.508829 48 H 3.199622 7.596620 5.773570 3.653529 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264151 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303701 4.943408 4.291269 0.000000 40 H 4.768309 4.285666 4.942264 2.466166 0.000000 41 H 8.176543 8.845165 10.139063 7.350634 5.424794 42 H 10.993525 12.213355 13.901182 11.568692 9.467841 43 H 9.609598 11.098044 13.062247 11.487161 9.183567 44 H 5.522784 6.718507 8.684803 7.984412 5.778446 45 H 4.826079 5.501508 7.205763 6.319733 4.273490 46 H 5.800391 6.802819 8.359024 6.286860 3.970148 47 H 5.429821 6.937269 8.818648 7.498662 5.131795 48 H 6.718289 8.072718 9.857304 7.990328 5.624775 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245725 4.714967 0.000000 45 H 4.478134 7.181695 6.118547 1.767180 0.000000 46 H 3.372019 6.437116 6.187962 4.651481 4.331313 47 H 4.720725 6.816598 6.074777 4.767091 4.906075 48 H 3.316143 5.104180 4.705440 4.427652 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973037063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574530950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3091 1659. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 5 cycles NFock= 5 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 0.000005365 0.000002047 2 9 0.000002845 0.000004126 0.000001892 3 9 -0.000002472 -0.000002249 -0.000001223 4 8 -0.000000854 -0.000001232 -0.000000717 5 7 0.000004584 -0.000001166 0.000000162 6 7 0.000004380 -0.000003614 -0.000000785 7 7 0.000007146 -0.000002870 -0.000000094 8 7 -0.000001438 0.000001179 0.000000259 9 7 -0.000003547 -0.000007248 -0.000003192 10 6 0.000005917 -0.000004391 -0.000000967 11 6 0.000006070 -0.000001077 0.000000441 12 6 0.000002950 0.000000591 0.000000634 13 6 0.000000087 0.000000724 0.000000297 14 6 -0.000000951 0.000003167 0.000001016 15 6 -0.000003887 0.000003249 0.000000697 16 6 -0.000000909 0.000003062 0.000001069 17 6 -0.000000248 0.000003763 0.000001355 18 6 -0.000001075 0.000001605 0.000000591 19 6 -0.000003117 -0.000005724 -0.000002555 20 6 -0.000001614 -0.000000284 -0.000000386 21 6 -0.000000887 -0.000000116 -0.000000142 22 6 -0.000001477 -0.000001870 -0.000000874 23 6 -0.000002622 -0.000003902 -0.000001830 24 6 -0.000003290 -0.000004079 -0.000002027 25 6 -0.000002850 -0.000002273 -0.000001253 26 6 0.000000179 0.000000889 0.000000356 27 6 -0.000001177 -0.000000766 -0.000000381 28 6 -0.000001319 -0.000000555 -0.000000370 29 6 0.000000062 0.000001045 0.000000379 30 6 0.000001339 0.000002706 0.000001271 31 6 0.000001398 0.000002566 0.000001156 32 1 0.000006298 -0.000006405 -0.000001594 33 1 0.000006584 0.000000928 0.000001226 34 1 -0.000001325 -0.000001186 -0.000000518 35 1 -0.000000081 0.000004552 0.000001713 36 1 0.000000054 0.000004602 0.000001732 37 1 0.000000093 0.000001360 0.000000547 38 1 -0.000000847 -0.000001746 -0.000000769 39 1 -0.000004273 -0.000005629 -0.000002708 40 1 -0.000003354 -0.000002446 -0.000001365 41 1 -0.000002159 -0.000002113 -0.000001091 42 1 -0.000000098 0.000001124 0.000000407 43 1 0.000002379 0.000004061 0.000001838 44 1 0.000003930 0.000002237 0.000001369 45 1 0.000002990 0.000000081 0.000000399 46 1 -0.000004774 0.000001715 0.000000028 47 1 -0.000004730 0.000004854 0.000001208 48 1 -0.000004015 0.000003387 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007248 RMS 0.000002681 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 0.000000033 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 69 DE= -4.50D-11 DEPred=-3.06D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00233 0.00296 0.00345 0.00681 Eigenvalues --- 0.00849 0.01138 0.01366 0.01688 0.01781 Eigenvalues --- 0.01829 0.01896 0.01952 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02252 0.02258 0.02274 0.02282 0.02288 Eigenvalues --- 0.02299 0.02312 0.02317 0.02326 0.02572 Eigenvalues --- 0.02587 0.02686 0.03464 0.03849 0.04736 Eigenvalues --- 0.04838 0.04977 0.05378 0.05454 0.05597 Eigenvalues --- 0.05698 0.05925 0.06010 0.06543 0.06968 Eigenvalues --- 0.07569 0.08287 0.08497 0.09616 0.12769 Eigenvalues --- 0.15031 0.15559 0.15826 0.15898 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16018 Eigenvalues --- 0.16031 0.16082 0.16160 0.16594 0.17151 Eigenvalues --- 0.19204 0.19464 0.20789 0.22054 0.22269 Eigenvalues --- 0.22866 0.22911 0.23130 0.23637 0.24033 Eigenvalues --- 0.24309 0.24644 0.24879 0.24991 0.25035 Eigenvalues --- 0.25245 0.25682 0.25825 0.26482 0.26576 Eigenvalues --- 0.29545 0.30011 0.30541 0.31372 0.32584 Eigenvalues --- 0.33723 0.34175 0.34857 0.34963 0.35002 Eigenvalues --- 0.35084 0.35148 0.35379 0.35848 0.35949 Eigenvalues --- 0.35986 0.36003 0.36038 0.36079 0.36184 Eigenvalues --- 0.36399 0.36492 0.36625 0.37135 0.38506 Eigenvalues --- 0.39266 0.40333 0.41668 0.42405 0.42929 Eigenvalues --- 0.43260 0.43903 0.46106 0.46357 0.46843 Eigenvalues --- 0.47094 0.47343 0.47618 0.48049 0.48346 Eigenvalues --- 0.48838 0.49430 0.50547 0.52238 0.52788 Eigenvalues --- 0.53508 0.53795 0.54581 0.55806 0.60174 Eigenvalues --- 0.63564 0.67375 1.29254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.09653825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90747518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 -0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 -0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13299 -0.00000 0.00000 -0.00001 -0.00001 3.13298 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24163 0.00000 0.00000 -0.00001 -0.00001 1.24163 D6 -0.85335 -0.00000 0.00000 -0.00001 -0.00001 -0.85336 D7 -2.93645 0.00000 0.00000 -0.00001 -0.00001 -2.93645 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 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0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? 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=-1.193622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902444 8.102869 6.706421 2 9 0 -1.699274 11.030196 3.033319 3 9 0 2.320435 9.171558 -0.074987 4 8 0 1.177584 8.315601 4.491143 5 7 0 1.079837 11.286286 4.981158 6 7 0 2.365005 11.070279 5.328368 7 7 0 2.159985 13.023990 4.212445 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576366 4.014603 12.029186 10 6 0 2.968599 12.139599 4.846957 11 6 0 0.978610 12.447412 4.314609 12 6 0 0.046888 10.313642 5.240529 13 6 0 0.063548 9.133604 4.239016 14 6 0 -1.257826 8.318818 4.395546 15 6 0 -1.261722 7.089068 3.486858 16 6 0 -1.427504 7.895020 5.824002 17 6 0 -2.170446 7.374838 8.072031 18 6 0 -0.877060 7.027927 7.795430 19 6 0 2.820370 4.524955 11.313522 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208788 6.272131 10.078870 22 6 0 0.686814 5.661127 10.934427 23 6 0 1.889665 5.153232 10.432868 24 6 0 2.180759 5.263835 9.070541 25 6 0 1.275256 5.874576 8.223253 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221020 9.172602 1.994431 28 6 0 1.316976 9.629084 0.693063 29 6 0 0.422669 10.534038 0.153056 30 6 0 -0.605851 11.000353 0.960016 31 6 0 -0.699048 10.542221 2.258826 32 1 0 4.029072 12.289096 4.964791 33 1 0 0.039476 12.822861 3.943764 34 1 0 0.993770 7.855467 5.327938 35 1 0 -2.085064 8.974374 4.124948 36 1 0 -2.727324 7.232079 8.981705 37 1 0 -1.126501 6.675034 10.482836 38 1 0 0.465386 5.580100 11.988531 39 1 0 3.109680 4.870393 8.684138 40 1 0 1.494086 5.955011 7.169071 41 1 0 1.937964 8.466336 2.381127 42 1 0 0.532956 10.865640 -0.868446 43 1 0 -1.330827 11.713256 0.596402 44 1 0 -0.907592 10.831381 5.208790 45 1 0 0.198774 9.920682 6.242959 46 1 0 -0.410921 6.452188 3.721432 47 1 0 -2.176944 6.517093 3.627398 48 1 0 -1.196982 7.386885 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848560 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647509 4.215518 4.784173 0.000000 5 N 5.382307 3.403398 5.619232 3.012414 0.000000 6 N 6.200852 4.667678 5.727423 3.114348 1.348655 7 N 7.487692 4.501047 5.766199 4.817853 2.185693 8 N 2.551119 5.225412 7.391480 2.794644 4.523119 9 N 9.328490 12.568872 13.216753 9.004156 10.429992 10 C 7.363555 5.129239 5.784023 4.237606 2.076915 11 C 6.297491 3.289569 5.639173 4.140364 1.342665 12 C 3.966726 2.904188 5.893054 2.414999 1.442322 13 C 3.993446 2.856275 4.868839 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753044 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956330 4.300910 17 C 1.711941 6.242777 9.474710 4.991704 5.951240 18 C 2.538429 6.274703 8.761427 4.098534 5.466552 19 C 8.171747 11.458931 12.310118 7.975751 9.425703 20 C 3.975516 7.546837 9.489561 4.772256 6.241996 21 C 4.688368 8.631368 10.858382 6.109050 7.265602 22 C 6.059778 9.846208 11.670434 6.985914 8.199895 23 C 6.749154 10.108042 11.258220 6.768436 8.245684 24 C 6.283958 9.206173 9.946381 5.593793 7.362404 25 C 4.971845 7.897066 8.990176 4.460581 6.311574 26 C 5.203824 2.363852 3.615359 2.349413 2.870368 27 C 6.352175 3.613594 2.343332 2.640059 3.661712 28 C 7.502886 4.066654 1.343935 4.021204 4.603294 29 C 7.740384 3.611749 2.347312 4.930554 4.930347 30 C 6.833075 2.344152 3.602621 4.780941 4.369541 31 C 5.530506 1.355880 4.054957 3.669173 3.336039 32 H 8.282734 6.174898 6.167483 4.913654 3.115106 33 H 6.210112 2.658159 5.889410 4.680845 2.125935 34 H 4.140278 4.753595 5.716969 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348575 4.011811 36 H 2.442511 7.132032 10.548229 6.048759 6.850945 37 H 4.410668 8.648167 11.383392 6.625757 7.509995 38 H 6.753320 10.704444 12.722746 8.012554 9.057670 39 H 7.106750 9.643701 9.790056 5.760525 7.680885 40 H 4.914958 7.284195 7.969028 3.583833 5.777634 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764330 4.498188 2.587387 5.970213 5.890152 43 H 7.268920 2.557516 4.499190 5.745015 5.021921 44 H 3.696906 2.323567 6.410419 3.345464 2.051494 45 H 3.624471 3.890424 6.706645 2.569673 2.057495 46 H 4.224049 4.805363 5.409998 2.566732 5.213231 47 H 3.538561 4.577030 6.401583 3.903018 5.931652 48 H 4.648393 3.725026 4.678877 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687456 0.000000 9 N 9.805658 12.011521 7.606903 0.000000 10 C 1.318912 1.355953 6.150979 10.861371 0.000000 11 C 2.201429 1.318532 5.760400 11.720721 2.082834 12 C 2.440058 3.587216 3.289152 9.910650 3.467768 13 C 3.199078 4.419373 2.954253 9.961467 4.224325 14 C 4.643878 5.818385 2.463369 10.008404 5.715314 15 C 5.691602 6.888965 3.133191 10.287410 6.727060 16 C 4.971021 6.463244 1.301480 8.865702 6.188440 17 C 6.461756 8.097034 2.300805 7.744424 7.714522 18 C 5.739163 7.616705 1.376340 6.843816 7.043563 19 C 8.880918 11.094819 6.465148 1.159381 9.991059 20 C 6.218574 8.288063 2.455724 5.377842 7.513926 21 C 7.225919 9.252763 3.729503 4.819497 8.479144 22 C 7.968886 10.078046 4.867717 3.501293 9.177932 23 C 7.829005 10.035715 5.070849 2.586439 9.009763 24 C 6.910326 9.155410 4.228682 3.501697 8.107743 25 C 6.046754 8.245207 2.849258 4.820761 7.315552 26 C 3.623593 4.165872 4.410381 11.311539 4.260275 27 C 4.003126 4.542514 5.168120 11.526011 4.471466 28 C 4.966030 4.962066 6.510771 12.850484 5.126927 29 C 5.553744 5.069198 7.179011 13.910116 5.576046 30 C 5.283311 4.724748 6.658580 13.741113 5.402118 31 C 4.369136 4.260266 5.336462 12.503956 4.764627 32 H 2.094475 2.144663 6.881642 10.889347 1.077422 33 H 3.224400 2.146904 6.089143 12.468723 3.140440 34 H 3.495039 5.414611 1.963203 8.144247 4.741844 35 H 5.064005 5.867493 3.314918 10.914581 6.006617 36 H 7.349182 8.954209 3.340512 7.705569 8.580410 37 H 7.620849 9.509365 4.075697 5.620147 8.854064 38 H 8.837896 10.897279 5.825664 3.482905 10.014749 39 H 7.089028 9.347679 4.861876 3.484182 8.221023 40 H 5.505693 7.691263 2.492030 5.632210 6.768718 41 H 3.955895 4.916831 4.920315 10.751155 4.542619 42 H 6.465198 5.755098 8.247496 14.918042 6.342016 43 H 6.038551 5.194185 7.413558 14.630734 6.060862 44 H 3.283483 3.900033 3.763838 10.634479 4.106971 45 H 2.617367 4.195218 2.695278 8.931423 3.813705 46 H 5.622702 7.073841 2.924818 9.532002 6.710783 47 H 6.652376 7.841616 3.442813 10.485851 7.718583 48 H 5.881068 6.795666 4.132941 11.228251 6.762009 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054487 4.644410 4.772421 3.903910 4.683082 18 C 6.703017 4.263464 4.238715 3.656582 4.326141 19 C 10.730433 8.836422 8.881912 8.881637 9.192106 20 C 7.544258 5.242699 5.250234 4.912801 5.438268 21 C 8.530575 6.309416 6.508924 6.131034 6.725375 22 C 9.484766 7.380777 7.568030 7.321332 7.829565 23 C 9.563900 7.548910 7.585636 7.508455 7.869292 24 C 8.698726 6.687522 6.542273 6.558382 6.808793 25 C 7.652951 5.487334 5.288066 5.200207 5.508600 26 C 3.288785 2.527654 1.516856 2.516161 3.004353 27 C 4.020743 3.635617 2.525752 3.555135 3.568257 28 C 4.601419 4.770869 3.793463 4.696252 4.572379 29 C 4.613957 5.106091 4.334196 5.072474 5.081262 30 C 3.982184 4.384111 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453790 5.119498 6.636147 7.564197 33 H 1.077247 2.824506 3.701131 4.708876 5.897309 34 H 4.702448 2.635688 1.919557 2.480672 3.010679 35 H 4.635090 2.753793 2.157521 1.089632 2.153933 36 H 7.919308 5.584683 5.822188 4.936930 5.688742 37 H 8.706254 6.488304 6.815135 6.306692 7.009523 38 H 10.310793 8.253308 8.534861 8.253694 8.805585 39 H 9.002525 7.132187 6.871171 7.025579 7.144465 40 H 7.110903 4.981096 4.553583 4.566513 4.737009 41 H 4.528540 3.894212 2.722211 3.780572 3.654791 42 H 5.437341 6.153092 5.413544 6.115784 6.037552 43 H 4.438192 5.042314 4.676272 5.095197 5.453680 44 H 2.639862 1.086321 2.183122 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182667 4.174694 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828303 7.188270 6.530939 10.535844 7.363988 28 C 6.071712 8.467167 7.875496 11.878825 8.740174 29 C 6.522820 8.911507 8.508114 12.900157 9.518453 30 C 5.828942 8.134684 7.910538 12.683251 9.047373 31 C 4.499867 6.781643 6.560178 11.427218 7.714893 32 H 7.058355 8.499348 7.730624 10.101943 8.036094 33 H 5.474572 7.183822 7.018307 11.441239 8.011367 34 H 2.471884 4.215841 3.205206 7.089146 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756133 4.032374 2.676902 4.580454 2.144324 41 H 4.848316 7.103295 6.269615 9.803102 6.921679 42 H 7.580029 9.971269 9.580132 13.922532 10.586926 43 H 6.474262 8.684000 8.601408 13.555839 9.809053 44 H 3.044834 4.662686 4.599772 9.536061 5.744255 45 H 2.631276 3.929380 3.454796 7.854760 4.314309 46 H 2.745179 4.782774 4.140801 8.473211 5.014655 47 H 2.699150 4.526647 4.395810 9.381805 5.560738 48 H 3.427842 5.713703 5.375102 10.150657 6.475180 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015676 9.054214 9.000452 7.886269 6.675570 27 C 8.707194 9.619738 9.370680 8.140694 7.048272 28 C 10.084169 11.001241 10.734292 9.485972 8.414382 29 C 10.820553 11.834399 11.695285 10.506544 9.357647 30 C 10.279457 11.387150 11.408390 10.317628 9.086625 31 C 8.923402 10.050460 10.127073 9.085929 7.826824 32 H 8.961983 9.525608 9.241077 8.344324 7.703710 33 H 8.978487 10.028900 10.215424 9.381248 8.253474 34 H 5.150189 6.028437 5.845084 4.704527 3.519376 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910034 4.235251 5.267264 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287239 9.088097 8.706867 7.420460 6.425484 42 H 11.895135 12.900327 12.735461 11.527313 10.398111 43 H 10.990087 12.148000 12.254042 11.213265 9.952422 44 H 6.707665 7.877599 8.207132 7.446382 6.198526 45 H 5.309637 6.355459 6.568335 5.797388 4.631560 46 H 6.363199 7.338808 7.212722 6.061515 4.841820 47 H 6.749454 7.894711 8.044367 7.084352 5.783804 48 H 7.780928 8.868501 8.852825 7.736644 6.467096 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140951 5.140110 5.716537 6.264118 6.259520 33 H 3.391211 4.303527 4.732788 4.444662 3.555381 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235027 8.256940 9.529092 9.938332 9.113070 37 H 8.325904 9.154328 10.513641 11.135358 10.472037 38 H 10.034670 10.647023 12.029426 12.830503 12.335106 39 H 8.102662 8.174852 9.471864 10.586608 10.537725 40 H 5.847111 6.099538 7.447742 8.446295 8.271492 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360044 3.611982 4.716918 5.485406 5.324399 47 H 3.996065 4.611342 5.522888 5.913112 5.448200 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720921 0.000000 33 H 2.930146 4.152623 0.000000 34 H 4.416303 5.385351 5.244199 0.000000 35 H 2.803854 7.005382 4.399699 3.489750 0.000000 36 H 7.763250 9.346546 8.018284 5.252158 5.199633 37 H 9.097922 9.409912 9.050676 5.697538 6.828509 38 H 10.983885 10.346179 10.833156 7.058327 8.936544 39 H 9.378735 8.349610 9.753924 4.965059 8.038298 40 H 7.068440 7.169773 7.725662 2.692920 5.585118 41 H 3.358287 5.065723 5.002540 3.154103 4.414042 42 H 3.376724 6.948073 5.218391 6.904250 5.946839 43 H 2.129348 6.938511 3.783357 6.532513 4.530010 44 H 2.971429 5.153166 2.542286 3.533474 2.451455 45 H 4.131067 4.681270 3.705984 2.394660 3.255362 46 H 4.353229 7.438346 6.390444 2.554058 3.054014 47 H 4.500981 8.580168 6.691437 3.838817 2.508830 48 H 3.199624 7.596605 5.773589 3.653534 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264139 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768317 4.285667 4.942264 2.466165 0.000000 41 H 8.176548 8.845191 10.139086 7.350624 5.424776 42 H 10.993529 12.213377 13.901200 11.568679 9.467826 43 H 9.609603 11.098063 13.062259 11.487138 9.183545 44 H 5.522798 6.718534 8.684809 7.984353 5.778386 45 H 4.826113 5.501558 7.205785 6.319664 4.273414 46 H 5.800382 6.802816 8.359030 6.286904 3.970196 47 H 5.429800 6.937247 8.818640 7.498709 5.131846 48 H 6.718278 8.072713 9.857308 7.990361 5.624808 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245730 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372013 6.437114 6.187962 4.651478 4.331314 47 H 4.720722 6.816600 6.074781 4.767089 4.906080 48 H 3.316141 5.104181 4.705442 4.427652 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972501775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573995658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000001 -0.000013 0.000015 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 524 194. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000037 0.000005450 0.000002078 2 9 0.000002791 0.000004140 0.000001936 3 9 -0.000002558 -0.000002199 -0.000001156 4 8 -0.000001000 -0.000001302 -0.000000538 5 7 0.000004534 -0.000001298 0.000000192 6 7 0.000004308 -0.000003506 -0.000000762 7 7 0.000007208 -0.000002917 -0.000000257 8 7 -0.000001412 0.000001210 0.000000269 9 7 -0.000003501 -0.000007279 -0.000003162 10 6 0.000005927 -0.000004455 -0.000000875 11 6 0.000006104 -0.000000929 0.000000500 12 6 0.000003048 0.000000611 0.000000606 13 6 0.000000245 0.000000869 0.000000354 14 6 -0.000001041 0.000003068 0.000000990 15 6 -0.000003846 0.000003227 0.000000717 16 6 -0.000000837 0.000002923 0.000001070 17 6 -0.000000254 0.000003825 0.000001433 18 6 -0.000001099 0.000001569 0.000000356 19 6 -0.000003416 -0.000005555 -0.000002809 20 6 -0.000001600 -0.000000271 -0.000000339 21 6 -0.000000861 -0.000000133 -0.000000099 22 6 -0.000001229 -0.000001935 -0.000000941 23 6 -0.000002538 -0.000003941 -0.000001748 24 6 -0.000003408 -0.000004111 -0.000001844 25 6 -0.000002747 -0.000002343 -0.000001221 26 6 0.000000188 0.000000852 0.000000330 27 6 -0.000001164 -0.000000762 -0.000000432 28 6 -0.000001223 -0.000000620 -0.000000457 29 6 0.000000005 0.000001077 0.000000425 30 6 0.000001353 0.000002692 0.000001216 31 6 0.000001428 0.000002548 0.000001121 32 1 0.000006293 -0.000006384 -0.000001570 33 1 0.000006548 0.000000901 0.000001174 34 1 -0.000001255 -0.000001099 -0.000000643 35 1 -0.000000100 0.000004571 0.000001718 36 1 0.000000068 0.000004568 0.000001753 37 1 0.000000077 0.000001444 0.000000549 38 1 -0.000000840 -0.000001719 -0.000000800 39 1 -0.000004318 -0.000005636 -0.000002707 40 1 -0.000003401 -0.000002453 -0.000001367 41 1 -0.000002142 -0.000002101 -0.000001070 42 1 -0.000000085 0.000001117 0.000000415 43 1 0.000002372 0.000004060 0.000001846 44 1 0.000003930 0.000002226 0.000001382 45 1 0.000002977 0.000000033 0.000000389 46 1 -0.000004813 0.000001724 0.000000013 47 1 -0.000004753 0.000004852 0.000001209 48 1 -0.000004002 0.000003391 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007279 RMS 0.000002682 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 0.000000044 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 70 DE= 3.18D-11 DEPred=-1.19D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00235 0.00282 0.00349 0.00679 Eigenvalues --- 0.00845 0.01134 0.01359 0.01688 0.01778 Eigenvalues --- 0.01826 0.01891 0.01951 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02242 Eigenvalues --- 0.02252 0.02258 0.02274 0.02282 0.02288 Eigenvalues --- 0.02299 0.02312 0.02317 0.02326 0.02558 Eigenvalues --- 0.02588 0.02684 0.03465 0.03831 0.04734 Eigenvalues --- 0.04839 0.04975 0.05375 0.05449 0.05596 Eigenvalues --- 0.05697 0.05908 0.06000 0.06533 0.06922 Eigenvalues --- 0.07560 0.08265 0.08470 0.09613 0.12757 Eigenvalues --- 0.14989 0.15534 0.15804 0.15898 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16028 0.16082 0.16159 0.16580 0.17155 Eigenvalues --- 0.19199 0.19461 0.20762 0.22054 0.22262 Eigenvalues --- 0.22847 0.22904 0.23127 0.23637 0.24036 Eigenvalues --- 0.24309 0.24640 0.24878 0.24990 0.25035 Eigenvalues --- 0.25242 0.25678 0.25814 0.26454 0.26564 Eigenvalues --- 0.29512 0.30006 0.30528 0.31335 0.32573 Eigenvalues --- 0.33712 0.34196 0.34850 0.34960 0.35000 Eigenvalues --- 0.35080 0.35137 0.35375 0.35846 0.35949 Eigenvalues --- 0.35986 0.36003 0.36039 0.36074 0.36180 Eigenvalues --- 0.36399 0.36493 0.36620 0.37139 0.38519 Eigenvalues --- 0.39223 0.40351 0.41642 0.42413 0.42923 Eigenvalues --- 0.43248 0.43898 0.46109 0.46359 0.46836 Eigenvalues --- 0.47029 0.47335 0.47618 0.48049 0.48339 Eigenvalues --- 0.48838 0.49426 0.50545 0.52212 0.52744 Eigenvalues --- 0.53447 0.53780 0.54575 0.55798 0.60175 Eigenvalues --- 0.63556 0.67426 1.29218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.08614316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30031219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -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 0.000042 0.000004 NO Predicted change in Energy=-2.271948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902429 8.102900 6.706431 2 9 0 -1.699292 11.030176 3.033299 3 9 0 2.320460 9.171572 -0.074971 4 8 0 1.177589 8.315622 4.491156 5 7 0 1.079813 11.286301 4.981165 6 7 0 2.364974 11.070310 5.328414 7 7 0 2.159968 13.024000 4.212451 8 7 0 -0.480228 7.326212 6.511736 9 7 0 3.576357 4.014556 12.029162 10 6 0 2.968572 12.139627 4.847001 11 6 0 0.978596 12.447414 4.314593 12 6 0 0.046866 10.313653 5.240525 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257822 8.318811 4.395543 15 6 0 -1.261699 7.089058 3.486862 16 6 0 -1.427501 7.895020 5.824001 17 6 0 -2.170430 7.374870 8.072042 18 6 0 -0.877052 7.027937 7.795432 19 6 0 2.820364 4.524918 11.313503 20 6 0 0.069209 6.385527 8.712601 21 6 0 -0.208751 6.272187 10.078878 22 6 0 0.686848 5.661172 10.934430 23 6 0 1.889663 5.153209 10.432854 24 6 0 2.180726 5.263757 9.070517 25 6 0 1.275226 5.874511 8.223233 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221032 9.172612 1.994440 28 6 0 1.316990 9.629089 0.693070 29 6 0 0.422676 10.534029 0.153052 30 6 0 -0.605856 11.000335 0.960003 31 6 0 -0.699055 10.542209 2.258815 32 1 0 4.029041 12.289135 4.964862 33 1 0 0.039469 12.822849 3.943716 34 1 0 0.993773 7.855484 5.327948 35 1 0 -2.085064 8.974358 4.124938 36 1 0 -2.727302 7.232124 8.981722 37 1 0 -1.126436 6.675145 10.482855 38 1 0 0.465445 5.580187 11.988543 39 1 0 3.109620 4.870263 8.684101 40 1 0 1.494031 5.954904 7.169043 41 1 0 1.937983 8.466358 2.381144 42 1 0 0.532965 10.865627 -0.868451 43 1 0 -1.330838 11.713227 0.596381 44 1 0 -0.907616 10.831387 5.208772 45 1 0 0.198741 9.920698 6.242959 46 1 0 -0.410895 6.452186 3.721444 47 1 0 -2.176918 6.517075 3.627397 48 1 0 -1.196954 7.386870 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848545 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647499 4.215518 4.784174 0.000000 5 N 5.382270 3.403411 5.619235 3.012408 0.000000 6 N 6.200805 4.667699 5.727457 3.114352 1.348655 7 N 7.487658 4.501069 5.766190 4.817838 2.185693 8 N 2.551119 5.225418 7.391476 2.794644 4.523127 9 N 9.328489 12.568889 13.216737 9.004155 10.430017 10 C 7.363511 5.129264 5.784048 4.237601 2.076915 11 C 6.297463 3.289583 5.639151 4.140348 1.342665 12 C 3.966692 2.904190 5.893054 2.414999 1.442322 13 C 3.993432 2.856276 4.868840 1.404910 2.493523 14 C 2.844565 3.066285 5.789370 2.437290 3.822759 15 C 3.753065 3.991193 5.464008 2.909157 5.033137 16 C 1.731274 4.206078 7.104552 2.956328 4.300904 17 C 1.711941 6.242769 9.474706 4.991693 5.951209 18 C 2.538428 6.274704 8.761421 4.098527 5.466542 19 C 8.171746 11.458946 12.310103 7.975749 9.425726 20 C 3.975516 7.546843 9.489553 4.772251 6.241996 21 C 4.688370 8.631359 10.858360 6.109026 7.265563 22 C 6.059779 9.846204 11.670411 6.985894 8.199869 23 C 6.749152 10.108055 11.258207 6.768434 8.245701 24 C 6.283955 9.206200 9.946381 5.593810 7.362461 25 C 4.971842 7.897092 8.990179 4.460601 6.311628 26 C 5.203815 2.363852 3.615359 2.349413 2.870373 27 C 6.352171 3.613595 2.343332 2.640059 3.661714 28 C 7.502884 4.066654 1.343935 4.021204 4.603299 29 C 7.740380 3.611749 2.347312 4.930554 4.930357 30 C 6.833068 2.344152 3.602620 4.780941 4.369554 31 C 5.530495 1.355880 4.054957 3.669173 3.336051 32 H 8.282687 6.174926 6.167525 4.913652 3.115106 33 H 6.210094 2.658161 5.889363 4.680823 2.125935 34 H 4.140268 4.753597 5.716968 0.972490 3.449372 35 H 2.844579 2.359425 6.089892 3.348575 4.011814 36 H 2.442513 7.132022 10.548225 6.048746 6.850907 37 H 4.410670 8.648141 11.383362 6.625719 7.509919 38 H 6.753322 10.704432 12.722716 8.012526 9.057622 39 H 7.106747 9.643740 9.790065 5.760558 7.680976 40 H 4.914952 7.284235 7.969045 3.583881 5.777731 41 H 6.501522 4.497581 2.583818 2.247903 3.930476 42 H 8.764327 4.498188 2.587387 5.970213 5.890163 43 H 7.268911 2.557516 4.499190 5.745015 5.021936 44 H 3.696877 2.323564 6.410414 3.345464 2.051494 45 H 3.624424 3.890423 6.706648 2.569675 2.057494 46 H 4.224067 4.805362 5.410003 2.566735 5.213230 47 H 3.538595 4.577026 6.401585 3.903020 5.931652 48 H 4.648412 3.725023 4.678878 3.271172 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687461 0.000000 9 N 9.805669 12.011545 7.606901 0.000000 10 C 1.318912 1.355953 6.150978 10.861382 0.000000 11 C 2.201429 1.318532 5.760409 11.720753 2.082834 12 C 2.440057 3.587216 3.289165 9.910678 3.467768 13 C 3.199087 4.419368 2.954257 9.961473 4.224329 14 C 4.643882 5.818386 2.463367 10.008399 5.715318 15 C 5.691611 6.888964 3.133178 10.287383 6.727066 16 C 4.971009 6.463239 1.301480 8.865700 6.188430 17 C 6.461707 8.097003 2.300805 7.744423 7.714476 18 C 5.739137 7.616693 1.376340 6.843814 7.043539 19 C 8.880925 11.094839 6.465146 1.159381 9.991066 20 C 6.218557 8.288061 2.455723 5.377840 7.513910 21 C 7.225853 9.252717 3.729499 4.819497 8.479078 22 C 7.968833 10.078012 4.867714 3.501292 9.177878 23 C 7.829005 10.035728 5.070847 2.586439 9.009764 24 C 6.910379 9.155468 4.228682 3.501696 8.107797 25 C 6.046805 8.245261 2.849259 4.820761 7.315602 26 C 3.623618 4.165873 4.410382 11.311541 4.260294 27 C 4.003154 4.542506 5.168119 11.526004 4.471485 28 C 4.966065 4.962063 6.510769 12.850475 5.126955 29 C 5.553781 5.069207 7.179010 13.910113 5.576082 30 C 5.283345 4.724766 6.658581 13.741117 5.402154 31 C 4.369164 4.260281 5.336465 12.503963 4.764655 32 H 2.094475 2.144663 6.881637 10.889349 1.077422 33 H 3.224400 2.146905 6.089156 12.468763 3.140440 34 H 3.495040 5.414601 1.963202 8.144246 4.741838 35 H 5.064011 5.867500 3.314919 10.914581 6.006625 36 H 7.349123 8.954171 3.340512 7.705567 8.580355 37 H 7.620740 9.509278 4.075691 5.620148 8.853954 38 H 8.837815 10.897218 5.825659 3.482905 10.014665 39 H 7.089127 9.347776 4.861878 3.484181 8.221124 40 H 5.505800 7.691360 2.492034 5.632210 6.768822 41 H 3.955918 4.916814 4.920312 10.751143 4.542628 42 H 6.465236 5.755108 8.247495 14.918037 6.342054 43 H 6.038585 5.194210 7.413560 14.630742 6.060901 44 H 3.283480 3.900036 3.763858 10.634516 4.106971 45 H 2.617359 4.195219 2.695291 8.931459 3.813701 46 H 5.622710 7.073836 2.924801 9.531967 6.710787 47 H 6.652382 7.841616 3.442800 10.485820 7.718588 48 H 5.881083 6.795666 4.132929 11.228222 6.762020 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365808 2.892055 2.503897 1.499626 2.477758 17 C 7.054466 4.644387 4.772410 3.903911 4.683093 18 C 6.703014 4.263461 4.238711 3.656581 4.326138 19 C 10.730461 8.836447 8.881917 8.881632 9.192082 20 C 7.544265 5.242708 5.250234 4.912799 5.438256 21 C 8.530545 6.309393 6.508907 6.131029 6.725374 22 C 9.484748 7.380766 7.568018 7.321327 7.829557 23 C 9.563922 7.548932 7.585640 7.508450 7.869270 24 C 8.698784 6.687574 6.542294 6.558380 6.808760 25 C 7.653007 5.487385 5.288089 5.200207 5.508569 26 C 3.288774 2.527655 1.516856 2.516161 3.004354 27 C 4.020723 3.635617 2.525752 3.555136 3.568260 28 C 4.601402 4.770869 3.793463 4.696253 4.572381 29 C 4.613948 5.106092 4.334196 5.072474 5.081262 30 C 3.982185 4.384113 3.832061 4.406650 4.702471 31 C 3.266580 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119505 6.636152 7.564206 33 H 1.077247 2.824506 3.701115 4.708871 5.897297 34 H 4.702440 2.635692 1.919558 2.480671 3.010674 35 H 4.635095 2.753792 2.157522 1.089632 2.153933 36 H 7.919281 5.584656 5.822176 4.936931 5.688756 37 H 8.706187 6.488251 6.815102 6.306684 7.009532 38 H 10.310753 8.253281 8.534840 8.253687 8.805583 39 H 9.002615 7.132263 6.871206 7.025579 7.144423 40 H 7.110994 4.981180 4.553627 4.566514 4.736962 41 H 4.528516 3.894211 2.722211 3.780574 3.654795 42 H 5.437332 6.153093 5.413544 6.115784 6.037552 43 H 4.438200 5.042316 4.676273 5.095196 5.453678 44 H 2.639867 1.086321 2.183122 2.664023 4.134655 45 H 3.272776 1.087361 2.157213 2.846148 4.212736 46 H 6.182659 4.174695 2.771825 2.157773 1.088349 47 H 6.752661 4.686299 3.498574 2.163571 1.088366 48 H 5.818005 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715995 6.598282 5.684436 0.000000 20 C 3.586464 2.530830 1.466050 4.218460 0.000000 21 C 4.714119 3.015209 2.496379 3.708475 1.398863 22 C 5.964649 4.392501 3.763926 2.446765 2.417165 23 C 6.305762 5.195534 4.257384 1.427058 2.791403 24 C 5.521115 4.938250 3.753422 2.446632 2.417638 25 C 4.140472 3.761182 2.479054 3.709261 1.398247 26 C 3.835224 6.192040 5.723099 10.259296 6.735348 27 C 4.828303 7.188264 6.530934 10.535837 7.363983 28 C 6.071711 8.467162 7.875491 11.878817 8.740168 29 C 6.522820 8.911502 8.508110 12.900154 9.518450 30 C 5.828941 8.134678 7.910536 12.683255 9.047372 31 C 4.499866 6.781636 6.560177 11.427225 7.714894 32 H 7.058343 8.499294 7.730594 10.101940 8.036069 33 H 5.474574 7.183815 7.018314 11.441276 8.011383 34 H 2.471881 4.215830 3.205198 7.089144 3.804139 35 H 2.117586 4.259727 4.326704 9.774262 5.691186 36 H 3.478522 1.076104 2.207351 6.598694 2.934217 37 H 4.825314 2.718742 2.721929 4.570632 2.155746 38 H 6.851516 5.050515 4.634702 2.667380 3.396670 39 H 6.157499 5.875934 4.619399 2.667712 3.397195 40 H 3.756133 4.032367 2.676900 4.580455 2.144323 41 H 4.848316 7.103289 6.269608 9.803090 6.921671 42 H 7.580028 9.971265 9.580129 13.922527 10.586922 43 H 6.474261 8.683995 8.601407 13.555846 9.809055 44 H 3.044837 4.662673 4.599780 9.536096 5.744274 45 H 2.631265 3.929345 3.454789 7.854792 4.314319 46 H 2.745178 4.782783 4.140793 8.473178 5.014638 47 H 2.699153 4.526667 4.395810 9.381777 5.560728 48 H 3.427843 5.713713 5.375098 10.150630 6.475168 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015659 9.054200 9.000452 7.886286 6.675587 27 C 8.707174 9.619719 9.370673 8.140702 7.048282 28 C 10.084149 11.001223 10.734284 9.485978 8.414390 29 C 10.820536 11.834383 11.695282 10.506554 9.357658 30 C 10.279443 11.387139 11.408392 10.317645 9.086642 31 C 8.923389 10.050450 10.127078 9.085949 7.826843 32 H 8.961903 9.525539 9.241067 8.344375 7.703757 33 H 8.978474 10.028898 10.215455 9.381308 8.253530 34 H 5.150168 6.028420 5.845082 4.704543 3.519396 35 H 6.802329 8.064110 8.377914 7.511609 6.139758 36 H 2.910040 4.235254 5.267261 5.288770 4.294025 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287216 9.088075 8.706856 7.420464 6.425490 42 H 11.895118 12.900311 12.735456 11.527321 10.398120 43 H 10.990075 12.147991 12.254048 11.213284 9.952440 44 H 6.707656 7.877601 8.207163 7.446437 6.198580 45 H 5.309610 6.355447 6.568363 5.797452 4.631623 46 H 6.363193 7.338794 7.212693 6.061472 4.841778 47 H 6.749463 7.894710 8.044343 7.084308 5.783761 48 H 7.780925 8.868491 8.852803 7.736611 6.467066 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140976 5.140140 5.716579 6.264167 6.259566 33 H 3.391182 4.303487 4.732744 4.444623 3.555354 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938097 4.876512 4.949466 4.038497 36 H 7.235018 8.256933 9.529087 9.938327 9.113063 37 H 8.325873 9.154296 10.513610 11.135329 10.472009 38 H 10.034648 10.646996 12.029399 12.830480 12.335087 39 H 8.102692 8.174873 9.471881 10.586629 10.537753 40 H 5.847146 6.099565 7.447765 8.446320 8.271522 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196976 5.175515 5.236258 4.262820 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360046 3.611987 4.716922 5.485408 5.324399 47 H 3.996065 4.611344 5.522889 5.913111 5.448197 48 H 2.664159 3.039035 3.795497 4.215038 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720955 0.000000 33 H 2.930124 4.152623 0.000000 34 H 4.416303 5.385346 5.244188 0.000000 35 H 2.803854 7.005391 4.399700 3.489749 0.000000 36 H 7.763242 9.346480 8.018274 5.252146 5.199634 37 H 9.097894 9.409786 9.050632 5.697504 6.828503 38 H 10.983867 10.346076 10.833136 7.058302 8.936541 39 H 9.378767 8.349715 9.754009 4.965090 8.038302 40 H 7.068474 7.169879 7.725746 2.692971 5.585123 41 H 3.358286 5.065742 5.002499 3.154101 4.414045 42 H 3.376724 6.948126 5.218353 6.904249 5.946840 43 H 2.129348 6.938559 3.783339 6.532513 4.530009 44 H 2.971425 5.153165 2.542294 3.533480 2.451456 45 H 4.131067 4.681263 3.705991 2.394667 3.255355 46 H 4.353230 7.438352 6.390428 2.554053 3.054014 47 H 4.500978 8.580176 6.691428 3.838814 2.508829 48 H 3.199622 7.596622 5.773570 3.653528 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264155 0.000000 38 H 4.686523 2.449513 0.000000 39 H 6.303699 4.943408 4.291269 0.000000 40 H 4.768306 4.285666 4.942264 2.466166 0.000000 41 H 8.176542 8.845158 10.139056 7.350639 5.424802 42 H 10.993524 12.213348 13.901177 11.568698 9.467848 43 H 9.609596 11.098037 13.062242 11.487169 9.183575 44 H 5.522780 6.718495 8.684796 7.984428 5.778465 45 H 4.826073 5.501493 7.205755 6.319754 4.273515 46 H 5.800393 6.802822 8.359023 6.286849 3.970135 47 H 5.429826 6.937276 8.818650 7.498648 5.131779 48 H 6.718291 8.072719 9.857304 7.990320 5.624766 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656852 6.245725 4.714967 0.000000 45 H 4.478134 7.181695 6.118547 1.767179 0.000000 46 H 3.372020 6.437116 6.187962 4.651481 4.331312 47 H 4.720726 6.816599 6.074777 4.767091 4.906074 48 H 3.316144 5.104180 4.705439 4.427652 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973129303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574623192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3555 3307. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000127 0.000005351 0.000002083 2 9 0.000002803 0.000004163 0.000001930 3 9 -0.000002536 -0.000002222 -0.000001177 4 8 -0.000000848 -0.000001202 -0.000000675 5 7 0.000004650 -0.000000991 0.000000124 6 7 0.000004598 -0.000003670 -0.000000708 7 7 0.000006915 -0.000002964 -0.000000034 8 7 -0.000001410 0.000001211 0.000000175 9 7 -0.000003613 -0.000007198 -0.000003241 10 6 0.000005860 -0.000004498 -0.000000984 11 6 0.000006156 -0.000000850 0.000000315 12 6 0.000002957 0.000000493 0.000000633 13 6 0.000000028 0.000000574 0.000000293 14 6 -0.000000976 0.000003152 0.000001033 15 6 -0.000003880 0.000003302 0.000000747 16 6 -0.000000870 0.000003036 0.000001062 17 6 -0.000000376 0.000003799 0.000001380 18 6 -0.000001057 0.000001613 0.000000543 19 6 -0.000002984 -0.000005812 -0.000002454 20 6 -0.000001596 -0.000000318 -0.000000305 21 6 -0.000000951 -0.000000093 -0.000000170 22 6 -0.000001565 -0.000001854 -0.000000876 23 6 -0.000002571 -0.000003928 -0.000001828 24 6 -0.000003270 -0.000004059 -0.000002073 25 6 -0.000002855 -0.000002251 -0.000001295 26 6 0.000000292 0.000000812 0.000000396 27 6 -0.000001084 -0.000000804 -0.000000481 28 6 -0.000001280 -0.000000592 -0.000000362 29 6 0.000000070 0.000001041 0.000000399 30 6 0.000001363 0.000002730 0.000001169 31 6 0.000001260 0.000002693 0.000001113 32 1 0.000006303 -0.000006409 -0.000001589 33 1 0.000006597 0.000000901 0.000001242 34 1 -0.000001326 -0.000001197 -0.000000522 35 1 -0.000000086 0.000004559 0.000001706 36 1 0.000000067 0.000004595 0.000001732 37 1 0.000000110 0.000001342 0.000000539 38 1 -0.000000853 -0.000001765 -0.000000731 39 1 -0.000004256 -0.000005618 -0.000002702 40 1 -0.000003354 -0.000002423 -0.000001366 41 1 -0.000002179 -0.000002099 -0.000001085 42 1 -0.000000099 0.000001124 0.000000411 43 1 0.000002388 0.000004052 0.000001859 44 1 0.000003838 0.000002274 0.000001356 45 1 0.000003003 0.000000050 0.000000455 46 1 -0.000004767 0.000001705 0.000000025 47 1 -0.000004733 0.000004854 0.000001209 48 1 -0.000004010 0.000003392 0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007198 RMS 0.000002681 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 0.000000057 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 71 DE= 4.91D-11 DEPred=-2.27D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00234 0.00313 0.00350 0.00681 Eigenvalues --- 0.00850 0.01142 0.01372 0.01688 0.01781 Eigenvalues --- 0.01829 0.01899 0.01952 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02252 0.02258 0.02274 0.02282 0.02290 Eigenvalues --- 0.02300 0.02312 0.02318 0.02327 0.02575 Eigenvalues --- 0.02588 0.02687 0.03465 0.03853 0.04738 Eigenvalues --- 0.04842 0.04974 0.05378 0.05456 0.05596 Eigenvalues --- 0.05698 0.05933 0.06018 0.06542 0.06990 Eigenvalues --- 0.07572 0.08298 0.08498 0.09619 0.12769 Eigenvalues --- 0.14998 0.15564 0.15827 0.15898 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16018 Eigenvalues --- 0.16032 0.16083 0.16160 0.16592 0.17152 Eigenvalues --- 0.19198 0.19474 0.20800 0.22053 0.22260 Eigenvalues --- 0.22870 0.22903 0.23136 0.23642 0.24031 Eigenvalues --- 0.24319 0.24643 0.24878 0.24991 0.25029 Eigenvalues --- 0.25240 0.25673 0.25828 0.26505 0.26579 Eigenvalues --- 0.29556 0.30002 0.30560 0.31388 0.32587 Eigenvalues --- 0.33722 0.34187 0.34863 0.34963 0.35004 Eigenvalues --- 0.35084 0.35148 0.35381 0.35848 0.35949 Eigenvalues --- 0.35986 0.36003 0.36039 0.36079 0.36186 Eigenvalues --- 0.36400 0.36493 0.36631 0.37135 0.38515 Eigenvalues --- 0.39244 0.40347 0.41713 0.42427 0.42929 Eigenvalues --- 0.43266 0.43928 0.46105 0.46349 0.46847 Eigenvalues --- 0.47092 0.47339 0.47620 0.48050 0.48340 Eigenvalues --- 0.48837 0.49436 0.50575 0.52234 0.52862 Eigenvalues --- 0.53540 0.53781 0.54561 0.55799 0.60182 Eigenvalues --- 0.63570 0.67363 1.29279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.91390789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45804 0.54196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 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-3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 -0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 -0.00000 0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 -0.00000 0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 -0.00000 -0.00000 -0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D110 -0.00126 0.00000 -0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 -0.00000 -0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 0.00000 -3.13688 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=-2.686930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902437 8.102885 6.706426 2 9 0 -1.699282 11.030188 3.033309 3 9 0 2.320446 9.171562 -0.074980 4 8 0 1.177586 8.315611 4.491149 5 7 0 1.079827 11.286293 4.981161 6 7 0 2.364990 11.070294 5.328391 7 7 0 2.159979 13.023993 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576363 4.014581 12.029174 10 6 0 2.968587 12.139612 4.846979 11 6 0 0.978605 12.447412 4.314599 12 6 0 0.046878 10.313648 5.240527 13 6 0 0.063547 9.133608 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261712 7.089064 3.486861 16 6 0 -1.427503 7.895021 5.824002 17 6 0 -2.170439 7.374854 8.072037 18 6 0 -0.877057 7.027932 7.795431 19 6 0 2.820368 4.524938 11.313512 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208773 6.272152 10.078873 22 6 0 0.686828 5.661143 10.934427 23 6 0 1.889664 5.153221 10.432861 24 6 0 2.180746 5.263803 9.070530 25 6 0 1.275244 5.874550 8.223244 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221025 9.172606 1.994435 28 6 0 1.316982 9.629085 0.693066 29 6 0 0.422672 10.534033 0.153054 30 6 0 -0.605853 11.000344 0.960009 31 6 0 -0.699051 10.542216 2.258820 32 1 0 4.029058 12.289114 4.964827 33 1 0 0.039475 12.822854 3.943738 34 1 0 0.993770 7.855475 5.327943 35 1 0 -2.085064 8.974367 4.124944 36 1 0 -2.727314 7.232101 8.981714 37 1 0 -1.126475 6.675077 10.482844 38 1 0 0.465410 5.580132 11.988535 39 1 0 3.109656 4.870340 8.684121 40 1 0 1.494063 5.954969 7.169060 41 1 0 1.937972 8.466346 2.381135 42 1 0 0.532960 10.865632 -0.868449 43 1 0 -1.330832 11.713242 0.596391 44 1 0 -0.907603 10.831385 5.208781 45 1 0 0.198758 9.920690 6.242959 46 1 0 -0.410910 6.452188 3.721438 47 1 0 -2.176933 6.517085 3.627399 48 1 0 -1.196970 7.386879 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647504 4.215518 4.784173 0.000000 5 N 5.382290 3.403405 5.619234 3.012411 0.000000 6 N 6.200830 4.667689 5.727442 3.114350 1.348655 7 N 7.487677 4.501058 5.766194 4.817845 2.185693 8 N 2.551119 5.225415 7.391478 2.794644 4.523123 9 N 9.328489 12.568880 13.216744 9.004155 10.430003 10 C 7.363534 5.129252 5.784037 4.237603 2.076915 11 C 6.297479 3.289576 5.639161 4.140355 1.342665 12 C 3.966710 2.904189 5.893054 2.414999 1.442322 13 C 3.993440 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753054 3.991194 5.464006 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300907 17 C 1.711941 6.242774 9.474708 4.991698 5.951226 18 C 2.538429 6.274704 8.761424 4.098531 5.466547 19 C 8.171746 11.458939 12.310109 7.975749 9.425713 20 C 3.975516 7.546841 9.489557 4.772254 6.241996 21 C 4.688369 8.631366 10.858372 6.109040 7.265587 22 C 6.059778 9.846209 11.670424 6.985905 8.199886 23 C 6.749153 10.108049 11.258213 6.768435 8.245692 24 C 6.283957 9.206185 9.946379 5.593799 7.362428 25 C 4.971844 7.897077 8.990176 4.460588 6.311596 26 C 5.203820 2.363852 3.615359 2.349413 2.870371 27 C 6.352174 3.613595 2.343332 2.640059 3.661713 28 C 7.502885 4.066654 1.343935 4.021204 4.603297 29 C 7.740383 3.611749 2.347312 4.930554 4.930352 30 C 6.833072 2.344152 3.602620 4.780941 4.369548 31 C 5.530501 1.355880 4.054957 3.669173 3.336045 32 H 8.282712 6.174912 6.167507 4.913653 3.115106 33 H 6.210105 2.658159 5.889385 4.680833 2.125935 34 H 4.140273 4.753596 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132028 10.548227 6.048753 6.850927 37 H 4.410669 8.648159 11.383380 6.625741 7.509965 38 H 6.753321 10.704441 12.722732 8.012542 9.057652 39 H 7.106749 9.643717 9.790057 5.760538 7.680922 40 H 4.914955 7.284211 7.969033 3.583852 5.777673 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764329 4.498188 2.587387 5.970213 5.890158 43 H 7.268917 2.557516 4.499190 5.745015 5.021929 44 H 3.696893 2.323566 6.410417 3.345464 2.051494 45 H 3.624449 3.890423 6.706647 2.569673 2.057495 46 H 4.224058 4.805362 5.409999 2.566734 5.213230 47 H 3.538577 4.577028 6.401584 3.903019 5.931652 48 H 4.648402 3.725025 4.678877 3.271173 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687458 0.000000 9 N 9.805662 12.011531 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861374 0.000000 11 C 2.201429 1.318532 5.760404 11.720736 2.082834 12 C 2.440057 3.587216 3.289159 9.910663 3.467768 13 C 3.199083 4.419370 2.954255 9.961469 4.224327 14 C 4.643880 5.818385 2.463368 10.008401 5.715316 15 C 5.691607 6.888964 3.133185 10.287397 6.727063 16 C 4.971015 6.463242 1.301480 8.865701 6.188436 17 C 6.461733 8.097020 2.300805 7.744424 7.714500 18 C 5.739150 7.616700 1.376340 6.843815 7.043551 19 C 8.880919 11.094827 6.465147 1.159381 9.991060 20 C 6.218565 8.288062 2.455724 5.377841 7.513918 21 C 7.225890 9.252745 3.729502 4.819497 8.479116 22 C 7.968863 10.078033 4.867716 3.501292 9.177909 23 C 7.829004 10.035721 5.070848 2.586439 9.009762 24 C 6.910346 9.155433 4.228682 3.501696 8.107763 25 C 6.046774 8.245228 2.849258 4.820761 7.315571 26 C 3.623607 4.165872 4.410381 11.311540 4.260285 27 C 4.003142 4.542509 5.168119 11.526006 4.471477 28 C 4.966050 4.962064 6.510770 12.850479 5.126942 29 C 5.553765 5.069202 7.179011 13.910113 5.576065 30 C 5.283329 4.724757 6.658581 13.741115 5.402137 31 C 4.369151 4.260273 5.336464 12.503959 4.764642 32 H 2.094474 2.144663 6.881639 10.889345 1.077422 33 H 3.224400 2.146904 6.089150 12.468742 3.140440 34 H 3.495040 5.414606 1.963202 8.144246 4.741841 35 H 5.064008 5.867497 3.314919 10.914581 6.006621 36 H 7.349153 8.954192 3.340512 7.705569 8.580384 37 H 7.620803 9.509332 4.075695 5.620147 8.854018 38 H 8.837861 10.897256 5.825662 3.482905 10.014714 39 H 7.089067 9.347717 4.861877 3.484181 8.221063 40 H 5.505735 7.691301 2.492032 5.632210 6.768758 41 H 3.955908 4.916822 4.920313 10.751148 4.542624 42 H 6.465219 5.755103 8.247496 14.918039 6.342036 43 H 6.038569 5.194198 7.413559 14.630737 6.060883 44 H 3.283481 3.900035 3.763848 10.634497 4.106971 45 H 2.617362 4.195219 2.695284 8.931440 3.813703 46 H 5.622706 7.073838 2.924810 9.531986 6.710785 47 H 6.652379 7.841615 3.442806 10.485836 7.718585 48 H 5.881077 6.795666 4.132935 11.228237 6.762015 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438654 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477758 17 C 7.054478 4.644400 4.772416 3.903910 4.683087 18 C 6.703017 4.263463 4.238713 3.656582 4.326139 19 C 10.730446 8.836434 8.881914 8.881635 9.192094 20 C 7.544262 5.242704 5.250234 4.912800 5.438262 21 C 8.530565 6.309408 6.508917 6.131032 6.725374 22 C 9.484761 7.380775 7.568026 7.321330 7.829560 23 C 9.563910 7.548921 7.585638 7.508453 7.869281 24 C 8.698750 6.687544 6.542281 6.558380 6.808778 25 C 7.652974 5.487356 5.288075 5.200207 5.508586 26 C 3.288779 2.527655 1.516856 2.516161 3.004353 27 C 4.020732 3.635617 2.525752 3.555135 3.568258 28 C 4.601410 4.770869 3.793463 4.696253 4.572379 29 C 4.613951 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119502 6.636150 7.564202 33 H 1.077247 2.824506 3.701123 4.708873 5.897302 34 H 4.702444 2.635690 1.919557 2.480671 3.010676 35 H 4.635092 2.753792 2.157522 1.089632 2.153933 36 H 7.919297 5.584671 5.822182 4.936931 5.688749 37 H 8.706230 6.488284 6.815123 6.306689 7.009526 38 H 10.310780 8.253299 8.534853 8.253691 8.805583 39 H 9.002561 7.132219 6.871185 7.025578 7.144446 40 H 7.110939 4.981131 4.553600 4.566513 4.736988 41 H 4.528527 3.894212 2.722211 3.780573 3.654793 42 H 5.437336 6.153093 5.413544 6.115784 6.037551 43 H 4.438196 5.042316 4.676273 5.095197 5.453679 44 H 2.639865 1.086321 2.183122 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212738 46 H 6.182661 4.174694 2.771824 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818007 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446765 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709261 1.398247 26 C 3.835225 6.192044 5.723101 10.259295 6.735349 27 C 4.828303 7.188267 6.530937 10.535840 7.363985 28 C 6.071711 8.467164 7.875493 11.878820 8.740171 29 C 6.522820 8.911505 8.508112 12.900155 9.518452 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781640 6.560178 11.427222 7.714894 32 H 7.058349 8.499322 7.730609 10.101939 8.036081 33 H 5.474574 7.183821 7.018312 11.441257 8.011376 34 H 2.471883 4.215836 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718738 2.721930 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032371 2.676902 4.580454 2.144324 41 H 4.848316 7.103292 6.269611 9.803096 6.921675 42 H 7.580029 9.971268 9.580131 13.922529 10.586924 43 H 6.474262 8.683998 8.601408 13.555843 9.809055 44 H 3.044836 4.662681 4.599777 9.536078 5.744265 45 H 2.631271 3.929364 3.454793 7.854775 4.314314 46 H 2.745179 4.782778 4.140797 8.473196 5.014647 47 H 2.699151 4.526656 4.395809 9.381791 5.560732 48 H 3.427843 5.713708 5.375100 10.150644 6.475174 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000452 7.886276 6.675577 27 C 8.707186 9.619729 9.370676 8.140696 7.048275 28 C 10.084160 11.001233 10.734288 9.485973 8.414384 29 C 10.820547 11.834392 11.695283 10.506547 9.357651 30 C 10.279452 11.387146 11.408391 10.317635 9.086632 31 C 8.923398 10.050457 10.127075 9.085938 7.826832 32 H 8.961947 9.525577 9.241070 8.344342 7.703726 33 H 8.978486 10.028904 10.215439 9.381274 8.253498 34 H 5.150180 6.028430 5.845083 4.704533 3.519383 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287229 9.088087 8.706861 7.420460 6.425485 42 H 11.895128 12.900320 12.735458 11.527315 10.398113 43 H 10.990083 12.147997 12.254045 11.213272 9.952429 44 H 6.707664 7.877603 8.207147 7.446406 6.198550 45 H 5.309627 6.355456 6.568349 5.797416 4.631587 46 H 6.363195 7.338801 7.212708 6.061495 4.841801 47 H 6.749456 7.894708 8.044355 7.084332 5.783785 48 H 7.780926 8.868496 8.852815 7.736629 6.467083 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140965 5.140126 5.716560 6.264144 6.259544 33 H 3.391195 4.303505 4.732764 4.444641 3.555366 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938096 4.876511 4.949466 4.038497 36 H 7.235023 8.256937 9.529089 9.938330 9.113067 37 H 8.325892 9.154315 10.513629 11.135347 10.472027 38 H 10.034662 10.647012 12.029415 12.830494 12.335100 39 H 8.102673 8.174859 9.471869 10.586615 10.537735 40 H 5.847125 6.099547 7.447750 8.446304 8.271503 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175518 5.236261 4.262824 45 H 3.443816 4.433353 5.668931 6.124808 5.451845 46 H 3.360045 3.611983 4.716918 5.485406 5.324398 47 H 3.996065 4.611343 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720939 0.000000 33 H 2.930133 4.152623 0.000000 34 H 4.416303 5.385349 5.244193 0.000000 35 H 2.803854 7.005387 4.399699 3.489749 0.000000 36 H 7.763247 9.346514 8.018282 5.252152 5.199633 37 H 9.097912 9.409858 9.050663 5.697524 6.828507 38 H 10.983879 10.346135 10.833153 7.058317 8.936543 39 H 9.378748 8.349650 9.753960 4.965071 8.038299 40 H 7.068453 7.169814 7.725696 2.692940 5.585119 41 H 3.358287 5.065734 5.002518 3.154102 4.414043 42 H 3.376724 6.948101 5.218370 6.904250 5.946840 43 H 2.129348 6.938536 3.783347 6.532513 4.530010 44 H 2.971428 5.153165 2.542291 3.533477 2.451455 45 H 4.131067 4.681266 3.705988 2.394664 3.255359 46 H 4.353229 7.438349 6.390435 2.554055 3.054014 47 H 4.500980 8.580172 6.691432 3.838814 2.508830 48 H 3.199623 7.596614 5.773578 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845177 10.139073 7.350628 5.424785 42 H 10.993527 12.213366 13.901191 11.568685 9.467833 43 H 9.609600 11.098054 13.062254 11.487150 9.183557 44 H 5.522790 6.718521 8.684807 7.984385 5.778419 45 H 4.826094 5.501533 7.205775 6.319702 4.273456 46 H 5.800388 6.802817 8.359026 6.286879 3.970169 47 H 5.429811 6.937258 8.818642 7.498682 5.131817 48 H 6.718284 8.072715 9.857305 7.990342 5.624789 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372015 6.437114 6.187961 4.651480 4.331313 47 H 4.720724 6.816599 6.074779 4.767091 4.906077 48 H 3.316143 5.104180 4.705440 4.427652 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972496407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573990293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000007 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3257. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2062 290. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 0.000005417 0.000002053 2 9 0.000002831 0.000004125 0.000001903 3 9 -0.000002490 -0.000002228 -0.000001216 4 8 -0.000001033 -0.000001258 -0.000000588 5 7 0.000004569 -0.000001176 0.000000128 6 7 0.000004203 -0.000003527 -0.000000784 7 7 0.000007110 -0.000002838 -0.000000225 8 7 -0.000001412 0.000001165 0.000000285 9 7 -0.000003612 -0.000007202 -0.000003252 10 6 0.000006043 -0.000004497 -0.000000883 11 6 0.000006088 -0.000001071 0.000000572 12 6 0.000003076 0.000000624 0.000000604 13 6 0.000000250 0.000000808 0.000000236 14 6 -0.000001053 0.000003073 0.000001003 15 6 -0.000003849 0.000003269 0.000000720 16 6 -0.000000904 0.000003032 0.000000979 17 6 -0.000000235 0.000003794 0.000001396 18 6 -0.000001075 0.000001567 0.000000541 19 6 -0.000002873 -0.000005912 -0.000002325 20 6 -0.000001617 -0.000000275 -0.000000331 21 6 -0.000000887 -0.000000085 -0.000000236 22 6 -0.000001559 -0.000001799 -0.000000843 23 6 -0.000002720 -0.000003835 -0.000001888 24 6 -0.000003311 -0.000004084 -0.000002180 25 6 -0.000002904 -0.000002268 -0.000001250 26 6 0.000000147 0.000000904 0.000000289 27 6 -0.000001265 -0.000000720 -0.000000320 28 6 -0.000001219 -0.000000638 -0.000000365 29 6 -0.000000014 0.000001109 0.000000367 30 6 0.000001307 0.000002696 0.000001303 31 6 0.000001519 0.000002461 0.000001194 32 1 0.000006319 -0.000006372 -0.000001581 33 1 0.000006589 0.000000882 0.000001191 34 1 -0.000001251 -0.000001129 -0.000000605 35 1 -0.000000085 0.000004547 0.000001727 36 1 0.000000077 0.000004577 0.000001733 37 1 0.000000115 0.000001420 0.000000552 38 1 -0.000000810 -0.000001737 -0.000000737 39 1 -0.000004261 -0.000005675 -0.000002691 40 1 -0.000003383 -0.000002463 -0.000001360 41 1 -0.000002140 -0.000002104 -0.000001093 42 1 -0.000000084 0.000001123 0.000000389 43 1 0.000002374 0.000004062 0.000001833 44 1 0.000003910 0.000002232 0.000001370 45 1 0.000002974 0.000000063 0.000000398 46 1 -0.000004800 0.000001712 0.000000015 47 1 -0.000004750 0.000004842 0.000001205 48 1 -0.000004009 0.000003389 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007202 RMS 0.000002682 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 0.000000048 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 72 DE= -2.27D-11 DEPred=-2.69D-11 R= 8.46D-01 Trust test= 8.46D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00230 0.00286 0.00352 0.00682 Eigenvalues --- 0.00846 0.01133 0.01360 0.01688 0.01776 Eigenvalues --- 0.01827 0.01892 0.01952 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02242 Eigenvalues --- 0.02252 0.02258 0.02274 0.02282 0.02289 Eigenvalues --- 0.02300 0.02312 0.02317 0.02327 0.02559 Eigenvalues --- 0.02589 0.02684 0.03464 0.03822 0.04734 Eigenvalues --- 0.04837 0.04979 0.05377 0.05448 0.05595 Eigenvalues --- 0.05697 0.05918 0.06005 0.06526 0.06909 Eigenvalues --- 0.07556 0.08241 0.08464 0.09615 0.12758 Eigenvalues --- 0.14980 0.15526 0.15818 0.15899 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16016 Eigenvalues --- 0.16025 0.16081 0.16161 0.16585 0.17157 Eigenvalues --- 0.19204 0.19452 0.20793 0.22054 0.22268 Eigenvalues --- 0.22838 0.22911 0.23130 0.23633 0.24043 Eigenvalues --- 0.24327 0.24646 0.24877 0.24990 0.25036 Eigenvalues --- 0.25258 0.25677 0.25807 0.26445 0.26586 Eigenvalues --- 0.29500 0.30013 0.30517 0.31320 0.32559 Eigenvalues --- 0.33706 0.34185 0.34849 0.34958 0.34999 Eigenvalues --- 0.35076 0.35129 0.35377 0.35846 0.35949 Eigenvalues --- 0.35988 0.36005 0.36040 0.36071 0.36181 Eigenvalues --- 0.36400 0.36492 0.36621 0.37161 0.38529 Eigenvalues --- 0.39249 0.40330 0.41654 0.42436 0.42924 Eigenvalues --- 0.43250 0.43866 0.46103 0.46345 0.46825 Eigenvalues --- 0.47040 0.47341 0.47618 0.48052 0.48341 Eigenvalues --- 0.48839 0.49420 0.50552 0.52207 0.52751 Eigenvalues --- 0.53463 0.53772 0.54581 0.55815 0.60172 Eigenvalues --- 0.63543 0.67476 1.29225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.96044088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24910751D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94847 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14659 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98932 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13299 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 0.00000 0.00000 -3.12075 D5 1.24163 -0.00000 0.00000 0.00000 0.00000 1.24164 D6 -0.85335 0.00000 0.00000 0.00001 0.00001 -0.85335 D7 -2.93645 -0.00000 0.00000 0.00000 0.00000 -2.93644 D8 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07614 D10 -0.00819 -0.00000 0.00000 0.00000 0.00000 -0.00819 D11 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0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 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 0.000041 0.000004 NO Predicted change in Energy=-1.973245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902424 8.102909 6.706432 2 9 0 -1.699294 11.030169 3.033296 3 9 0 2.320472 9.171581 -0.074965 4 8 0 1.177591 8.315623 4.491158 5 7 0 1.079805 11.286304 4.981166 6 7 0 2.364967 11.070318 5.328411 7 7 0 2.159951 13.024010 4.212456 8 7 0 -0.480228 7.326207 6.511734 9 7 0 3.576353 4.014543 12.029159 10 6 0 2.968560 12.139639 4.847001 11 6 0 0.978581 12.447420 4.314599 12 6 0 0.046862 10.313652 5.240525 13 6 0 0.063547 9.133610 4.239017 14 6 0 -1.257820 8.318807 4.395541 15 6 0 -1.261692 7.089053 3.486861 16 6 0 -1.427499 7.895018 5.823999 17 6 0 -2.170426 7.374880 8.072044 18 6 0 -0.877050 7.027939 7.795432 19 6 0 2.820361 4.524908 11.313500 20 6 0 0.069210 6.385526 8.712601 21 6 0 -0.208737 6.272213 10.078882 22 6 0 0.686861 5.661194 10.934433 23 6 0 1.889661 5.153202 10.432852 24 6 0 2.180711 5.263724 9.070509 25 6 0 1.275213 5.874482 8.223226 26 6 0 0.192241 9.629928 2.811446 27 6 0 1.221038 9.172616 1.994442 28 6 0 1.316999 9.629094 0.693073 29 6 0 0.422682 10.534031 0.153054 30 6 0 -0.605853 11.000334 0.960003 31 6 0 -0.699054 10.542206 2.258814 32 1 0 4.029028 12.289151 4.964861 33 1 0 0.039452 12.822851 3.943724 34 1 0 0.993774 7.855483 5.327949 35 1 0 -2.085063 8.974351 4.124934 36 1 0 -2.727296 7.232139 8.981726 37 1 0 -1.126409 6.675195 10.482862 38 1 0 0.465468 5.580231 11.988550 39 1 0 3.109593 4.870207 8.684089 40 1 0 1.494006 5.954855 7.169033 41 1 0 1.937990 8.466364 2.381148 42 1 0 0.532973 10.865630 -0.868448 43 1 0 -1.330837 11.713223 0.596379 44 1 0 -0.907623 10.831382 5.208771 45 1 0 0.198737 9.920697 6.242959 46 1 0 -0.410887 6.452182 3.721447 47 1 0 -2.176910 6.517068 3.627394 48 1 0 -1.196944 7.386864 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848536 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647495 4.215518 4.784174 0.000000 5 N 5.382257 3.403410 5.619232 3.012410 0.000000 6 N 6.200795 4.667696 5.727448 3.114353 1.348655 7 N 7.487643 4.501066 5.766191 4.817843 2.185693 8 N 2.551119 5.225418 7.391477 2.794644 4.523130 9 N 9.328489 12.568891 13.216735 9.004155 10.430027 10 C 7.363499 5.129261 5.784042 4.237604 2.076915 11 C 6.297447 3.289582 5.639154 4.140352 1.342665 12 C 3.966680 2.904190 5.893053 2.414999 1.442322 13 C 3.993428 2.856276 4.868839 1.404910 2.493523 14 C 2.844565 3.066284 5.789372 2.437290 3.822759 15 C 3.753072 3.991193 5.464012 2.909156 5.033137 16 C 1.731274 4.206075 7.104553 2.956327 4.300902 17 C 1.711941 6.242763 9.474706 4.991689 5.951198 18 C 2.538428 6.274701 8.761421 4.098525 5.466538 19 C 8.171746 11.458948 12.310101 7.975749 9.425734 20 C 3.975515 7.546842 9.489552 4.772249 6.241997 21 C 4.688370 8.631349 10.858354 6.109017 7.265546 22 C 6.059779 9.846197 11.670405 6.985886 8.199857 23 C 6.749152 10.108055 11.258205 6.768433 8.245707 24 C 6.283954 9.206208 9.946385 5.593817 7.362485 25 C 4.971841 7.897100 8.990184 4.460610 6.311652 26 C 5.203811 2.363852 3.615359 2.349413 2.870372 27 C 6.352170 3.613594 2.343332 2.640059 3.661713 28 C 7.502883 4.066654 1.343935 4.021204 4.603297 29 C 7.740378 3.611749 2.347312 4.930554 4.930354 30 C 6.833064 2.344152 3.602620 4.780941 4.369551 31 C 5.530490 1.355880 4.054957 3.669172 3.336049 32 H 8.282676 6.174922 6.167516 4.913655 3.115106 33 H 6.210076 2.658162 5.889371 4.680827 2.125935 34 H 4.140265 4.753597 5.716968 0.972490 3.449375 35 H 2.844578 2.359423 6.089893 3.348575 4.011814 36 H 2.442513 7.132015 10.548225 6.048742 6.850894 37 H 4.410671 8.648124 11.383350 6.625704 7.509885 38 H 6.753323 10.704420 12.722706 8.012514 9.057600 39 H 7.106746 9.643754 9.790075 5.760573 7.681014 40 H 4.914949 7.284250 7.969058 3.583903 5.777773 41 H 6.501522 4.497581 2.583818 2.247903 3.930475 42 H 8.764325 4.498188 2.587387 5.970213 5.890160 43 H 7.268907 2.557516 4.499190 5.745015 5.021933 44 H 3.696862 2.323564 6.410414 3.345464 2.051494 45 H 3.624412 3.890423 6.706647 2.569675 2.057495 46 H 4.224073 4.805363 5.410009 2.566735 5.213232 47 H 3.538607 4.577025 6.401590 3.903020 5.931652 48 H 4.648418 3.725024 4.678882 3.271170 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849098 6.687465 0.000000 9 N 9.805683 12.011558 7.606901 0.000000 10 C 1.318912 1.355953 6.150983 10.861398 0.000000 11 C 2.201429 1.318532 5.760412 11.720762 2.082834 12 C 2.440057 3.587216 3.289167 9.910682 3.467768 13 C 3.199086 4.419370 2.954258 9.961474 4.224329 14 C 4.643882 5.818386 2.463367 10.008398 5.715318 15 C 5.691610 6.888966 3.133175 10.287377 6.727067 16 C 4.971009 6.463237 1.301480 8.865700 6.188430 17 C 6.461699 8.096990 2.300805 7.744423 7.714467 18 C 5.739136 7.616690 1.376340 6.843815 7.043538 19 C 8.880938 11.094850 6.465146 1.159381 9.991080 20 C 6.218561 8.288062 2.455723 5.377841 7.513913 21 C 7.225837 9.252697 3.729498 4.819498 8.479061 22 C 7.968823 10.077997 4.867713 3.501293 9.177866 23 C 7.829016 10.035737 5.070847 2.586439 9.009775 24 C 6.910410 9.155498 4.228683 3.501697 8.107831 25 C 6.046836 8.245290 2.849260 4.820761 7.315635 26 C 3.623613 4.165874 4.410382 11.311542 4.260291 27 C 4.003148 4.542508 5.168119 11.526003 4.471481 28 C 4.966057 4.962064 6.510770 12.850474 5.126949 29 C 5.553773 5.069205 7.179011 13.910113 5.576075 30 C 5.283338 4.724764 6.658582 13.741118 5.402148 31 C 4.369159 4.260279 5.336465 12.503964 4.764651 32 H 2.094475 2.144663 6.881643 10.889369 1.077422 33 H 3.224400 2.146905 6.089157 12.468769 3.140440 34 H 3.495043 5.414607 1.963202 8.144246 4.741843 35 H 5.064010 5.867499 3.314920 10.914582 6.006624 36 H 7.349113 8.954155 3.340512 7.705566 8.580342 37 H 7.620707 9.509239 4.075687 5.620149 8.853917 38 H 8.837794 10.897191 5.825658 3.482906 10.014640 39 H 7.089176 9.347825 4.861880 3.484181 8.221178 40 H 5.505853 7.691410 2.492036 5.632211 6.768876 41 H 3.955912 4.916817 4.920313 10.751142 4.542626 42 H 6.465228 5.755107 8.247496 14.918037 6.342046 43 H 6.038578 5.194206 7.413560 14.630743 6.060894 44 H 3.283481 3.900035 3.763858 10.634520 4.106970 45 H 2.617361 4.195218 2.695295 8.931464 3.813702 46 H 5.622710 7.073841 2.924796 9.531959 6.710789 47 H 6.652382 7.841617 3.442797 10.485815 7.718588 48 H 5.881080 6.795668 4.132926 11.228216 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438653 1.547836 0.000000 14 C 4.696114 2.528952 1.560261 0.000000 15 C 5.866521 3.896882 2.549943 1.529055 0.000000 16 C 5.365806 2.892053 2.503896 1.499626 2.477758 17 C 7.054452 4.644377 4.772406 3.903911 4.683097 18 C 6.703009 4.263457 4.238709 3.656580 4.326137 19 C 10.730469 8.836451 8.881918 8.881632 9.192076 20 C 7.544264 5.242707 5.250233 4.912798 5.438254 21 C 8.530525 6.309378 6.508898 6.131026 6.725376 22 C 9.484733 7.380755 7.568011 7.321325 7.829557 23 C 9.563927 7.548934 7.585640 7.508449 7.869265 24 C 8.698809 6.687590 6.542302 6.558380 6.808750 25 C 7.653030 5.487402 5.288097 5.200207 5.508559 26 C 3.288778 2.527654 1.516856 2.516162 3.004355 27 C 4.020727 3.635616 2.525752 3.555137 3.568262 28 C 4.601405 4.770868 3.793463 4.696255 4.572385 29 C 4.613950 5.106091 4.334196 5.072475 5.081266 30 C 3.982186 4.384112 3.832060 4.406651 4.702473 31 C 3.266580 3.082082 2.546941 3.133899 3.707955 32 H 3.122998 4.453789 5.119505 6.636152 7.564207 33 H 1.077247 2.824505 3.701118 4.708871 5.897299 34 H 4.702445 2.635693 1.919558 2.480671 3.010672 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919264 5.584644 5.822171 4.936932 5.688762 37 H 8.706149 6.488223 6.815087 6.306680 7.009538 38 H 10.310727 8.253263 8.534829 8.253684 8.805586 39 H 9.002656 7.132289 6.871220 7.025580 7.144409 40 H 7.111037 4.981212 4.553645 4.566516 4.736946 41 H 4.528521 3.894210 2.722211 3.780576 3.654798 42 H 5.437334 6.153092 5.413544 6.115785 6.037555 43 H 4.438200 5.042316 4.676272 5.095196 5.453679 44 H 2.639865 1.086321 2.183122 2.664022 4.134654 45 H 3.272775 1.087361 2.157213 2.846149 4.212736 46 H 6.182663 4.174695 2.771826 2.157773 1.088349 47 H 6.752662 4.686299 3.498574 2.163571 1.088366 48 H 5.818007 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715995 6.598282 5.684437 0.000000 20 C 3.586464 2.530830 1.466050 4.218461 0.000000 21 C 4.714118 3.015211 2.496379 3.708475 1.398863 22 C 5.964648 4.392502 3.763926 2.446766 2.417165 23 C 6.305762 5.195534 4.257384 1.427059 2.791403 24 C 5.521115 4.938248 3.753422 2.446632 2.417638 25 C 4.140472 3.761180 2.479054 3.709262 1.398247 26 C 3.835224 6.192037 5.723097 10.259296 6.735347 27 C 4.828303 7.188263 6.530933 10.535836 7.363982 28 C 6.071712 8.467161 7.875490 11.878816 8.740167 29 C 6.522820 8.911501 8.508109 12.900154 9.518449 30 C 5.828940 8.134674 7.910534 12.683256 9.047371 31 C 4.499864 6.781632 6.560174 11.427226 7.714893 32 H 7.058344 8.499286 7.730594 10.101958 8.036074 33 H 5.474570 7.183799 7.018307 11.441281 8.011380 34 H 2.471881 4.215827 3.205196 7.089144 3.804137 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478523 1.076104 2.207351 6.598694 2.934216 37 H 4.825312 2.718745 2.721928 4.570633 2.155746 38 H 6.851515 5.050517 4.634702 2.667381 3.396670 39 H 6.157500 5.875933 4.619399 2.667712 3.397195 40 H 3.756134 4.032364 2.676899 4.580456 2.144323 41 H 4.848317 7.103289 6.269608 9.803089 6.921670 42 H 7.580029 9.971264 9.580128 13.922527 10.586921 43 H 6.474260 8.683991 8.601405 13.555847 9.809054 44 H 3.044833 4.662661 4.599774 9.536099 5.744271 45 H 2.631264 3.929334 3.454785 7.854797 4.314318 46 H 2.745178 4.782786 4.140792 8.473171 5.014634 47 H 2.699154 4.526676 4.395812 9.381771 5.560727 48 H 3.427843 5.713717 5.375098 10.150624 6.475165 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782683 2.421525 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015650 9.054193 9.000452 7.886293 6.675595 27 C 8.707167 9.619712 9.370672 8.140708 7.048289 28 C 10.084142 11.001216 10.734283 9.485983 8.414396 29 C 10.820529 11.834376 11.695281 10.506560 9.357665 30 C 10.279435 11.387132 11.408392 10.317651 9.086648 31 C 8.923380 10.050443 10.127078 9.085956 7.826851 32 H 8.961886 9.525528 9.241081 8.344414 7.703793 33 H 8.978453 10.028882 10.215458 9.381328 8.253549 34 H 5.150159 6.028413 5.845081 4.704550 3.519404 35 H 6.802327 8.064109 8.377914 7.511610 6.139759 36 H 2.910043 4.235256 5.267261 5.288768 4.294022 37 H 1.080610 2.126043 3.378705 3.863164 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862950 3.399903 2.150928 1.080277 2.141475 40 H 3.386336 3.862119 3.384037 2.136548 1.079655 41 H 8.287209 9.088068 8.706854 7.420469 6.425497 42 H 11.895110 12.900304 12.735455 11.527327 10.398126 43 H 10.990066 12.147984 12.254048 11.213290 9.952447 44 H 6.707641 7.877590 8.207164 7.446451 6.198594 45 H 5.309593 6.355435 6.568366 5.797470 4.631643 46 H 6.363194 7.338793 7.212685 6.061458 4.841765 47 H 6.749470 7.894714 8.044338 7.084294 5.783748 48 H 7.780925 8.868490 8.852797 7.736601 6.467057 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140973 5.140134 5.716570 6.264157 6.259558 33 H 3.391188 4.303494 4.732751 4.444630 3.555359 34 H 3.181807 3.591483 4.973152 5.854939 5.614966 35 H 2.709454 3.938097 4.876513 4.949466 4.038497 36 H 7.235014 8.256932 9.529085 9.938325 9.113059 37 H 8.325858 9.154283 10.513597 11.135315 10.471994 38 H 10.034637 10.646986 12.029389 12.830469 12.335076 39 H 8.102704 8.174884 9.471891 10.586640 10.537765 40 H 5.847163 6.099580 7.447779 8.446333 8.271536 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196976 5.175515 5.236258 4.262821 45 H 3.443816 4.433353 5.668931 6.124808 5.451844 46 H 3.360049 3.611992 4.716927 5.485413 5.324403 47 H 3.996066 4.611347 5.522892 5.913114 5.448199 48 H 2.664160 3.039037 3.795500 4.215041 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720950 0.000000 33 H 2.930128 4.152623 0.000000 34 H 4.416304 5.385351 5.244192 0.000000 35 H 2.803853 7.005390 4.399699 3.489749 0.000000 36 H 7.763237 9.346469 8.018255 5.252143 5.199634 37 H 9.097878 9.409749 9.050593 5.697490 6.828499 38 H 10.983855 10.346051 10.833110 7.058292 8.936539 39 H 9.378780 8.349775 9.754044 4.965102 8.038305 40 H 7.068490 7.169938 7.725782 2.692992 5.585126 41 H 3.358286 5.065739 5.002506 3.154101 4.414045 42 H 3.376724 6.948116 5.218359 6.904250 5.946840 43 H 2.129348 6.938551 3.783343 6.532513 4.530008 44 H 2.971425 5.153165 2.542291 3.533481 2.451455 45 H 4.131067 4.681265 3.705988 2.394669 3.255356 46 H 4.353232 7.438355 6.390433 2.554051 3.054014 47 H 4.500979 8.580176 6.691429 3.838812 2.508829 48 H 3.199624 7.596620 5.773575 3.653525 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264163 0.000000 38 H 4.686527 2.449513 0.000000 39 H 6.303696 4.943408 4.291270 0.000000 40 H 4.768301 4.285666 4.942265 2.466167 0.000000 41 H 8.176541 8.845146 10.139046 7.350650 5.424817 42 H 10.993522 12.213335 13.901166 11.568709 9.467861 43 H 9.609592 11.098021 13.062231 11.487182 9.183589 44 H 5.522766 6.718467 8.684778 7.984451 5.778491 45 H 4.826060 5.501461 7.205735 6.319783 4.273551 46 H 5.800398 6.802827 8.359025 6.286831 3.970113 47 H 5.429836 6.937290 8.818659 7.498628 5.131755 48 H 6.718296 8.072723 9.857305 7.990306 5.624752 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656852 6.245725 4.714967 0.000000 45 H 4.478133 7.181694 6.118547 1.767179 0.000000 46 H 3.372025 6.437121 6.187965 4.651480 4.331312 47 H 4.720730 6.816602 6.074777 4.767090 4.906075 48 H 3.316145 5.104184 4.705442 4.427651 4.776656 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974757620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5576251479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000019 0.000014 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2321 80. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000041 0.000005372 0.000002104 2 9 0.000002780 0.000004180 0.000001953 3 9 -0.000002581 -0.000002209 -0.000001135 4 8 -0.000000772 -0.000001246 -0.000000683 5 7 0.000004525 -0.000001205 0.000000239 6 7 0.000004671 -0.000003620 -0.000000721 7 7 0.000007107 -0.000003016 -0.000000033 8 7 -0.000001450 0.000001232 0.000000176 9 7 -0.000003582 -0.000007227 -0.000003222 10 6 0.000005786 -0.000004384 -0.000000988 11 6 0.000006169 -0.000000827 0.000000222 12 6 0.000002916 0.000000511 0.000000636 13 6 -0.000000031 0.000000652 0.000000413 14 6 -0.000000937 0.000003154 0.000001011 15 6 -0.000003889 0.000003270 0.000000732 16 6 -0.000000769 0.000002962 0.000001193 17 6 -0.000000350 0.000003806 0.000001395 18 6 -0.000001062 0.000001638 0.000000421 19 6 -0.000003171 -0.000005679 -0.000002616 20 6 -0.000001585 -0.000000317 -0.000000343 21 6 -0.000000901 -0.000000128 -0.000000097 22 6 -0.000001448 -0.000001913 -0.000000912 23 6 -0.000002557 -0.000003929 -0.000001837 24 6 -0.000003319 -0.000004050 -0.000001946 25 6 -0.000002790 -0.000002296 -0.000001256 26 6 0.000000312 0.000000768 0.000000469 27 6 -0.000000984 -0.000000848 -0.000000570 28 6 -0.000001334 -0.000000523 -0.000000466 29 6 0.000000123 0.000000984 0.000000450 30 6 0.000001412 0.000002719 0.000001112 31 6 0.000001173 0.000002773 0.000001034 32 1 0.000006265 -0.000006428 -0.000001589 33 1 0.000006542 0.000000951 0.000001228 34 1 -0.000001344 -0.000001193 -0.000000531 35 1 -0.000000106 0.000004566 0.000001698 36 1 0.000000050 0.000004595 0.000001746 37 1 0.000000082 0.000001335 0.000000548 38 1 -0.000000861 -0.000001767 -0.000000763 39 1 -0.000004271 -0.000005601 -0.000002701 40 1 -0.000003347 -0.000002417 -0.000001363 41 1 -0.000002180 -0.000002106 -0.000001066 42 1 -0.000000104 0.000001114 0.000000445 43 1 0.000002383 0.000004052 0.000001866 44 1 0.000003868 0.000002271 0.000001374 45 1 0.000003018 0.000000038 0.000000419 46 1 -0.000004768 0.000001720 0.000000029 47 1 -0.000004724 0.000004870 0.000001215 48 1 -0.000004006 0.000003393 0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007227 RMS 0.000002681 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 0.000000070 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 73 DE= 3.41D-11 DEPred=-1.97D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00233 0.00308 0.00340 0.00679 Eigenvalues --- 0.00849 0.01140 0.01373 0.01688 0.01781 Eigenvalues --- 0.01828 0.01897 0.01952 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02242 Eigenvalues --- 0.02252 0.02258 0.02274 0.02282 0.02292 Eigenvalues --- 0.02302 0.02312 0.02318 0.02327 0.02572 Eigenvalues --- 0.02588 0.02683 0.03465 0.03853 0.04739 Eigenvalues --- 0.04841 0.04971 0.05375 0.05456 0.05594 Eigenvalues --- 0.05698 0.05923 0.06011 0.06541 0.06958 Eigenvalues --- 0.07577 0.08308 0.08499 0.09613 0.12767 Eigenvalues --- 0.14979 0.15560 0.15841 0.15897 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16019 Eigenvalues --- 0.16028 0.16083 0.16159 0.16601 0.17162 Eigenvalues --- 0.19189 0.19468 0.20748 0.22053 0.22246 Eigenvalues --- 0.22868 0.22890 0.23141 0.23640 0.24024 Eigenvalues --- 0.24308 0.24634 0.24877 0.24990 0.25026 Eigenvalues --- 0.25237 0.25662 0.25835 0.26524 0.26584 Eigenvalues --- 0.29563 0.30004 0.30569 0.31365 0.32584 Eigenvalues --- 0.33722 0.34182 0.34862 0.34963 0.35002 Eigenvalues --- 0.35085 0.35145 0.35378 0.35849 0.35950 Eigenvalues --- 0.35987 0.36004 0.36040 0.36078 0.36182 Eigenvalues --- 0.36400 0.36493 0.36630 0.37149 0.38503 Eigenvalues --- 0.39223 0.40355 0.41655 0.42429 0.42927 Eigenvalues --- 0.43262 0.43949 0.46106 0.46334 0.46887 Eigenvalues --- 0.47097 0.47338 0.47621 0.48051 0.48341 Eigenvalues --- 0.48837 0.49438 0.50593 0.52228 0.52812 Eigenvalues --- 0.53502 0.53773 0.54568 0.55776 0.60176 Eigenvalues --- 0.63568 0.67336 1.29267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.00775400D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40068 0.59932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 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2.77043 R32 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 -0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60856 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 0.000026 0.000004 NO Predicted change in Energy=-3.266971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902431 8.102897 6.706430 2 9 0 -1.699287 11.030181 3.033302 3 9 0 2.320456 9.171567 -0.074974 4 8 0 1.177588 8.315618 4.491154 5 7 0 1.079818 11.286298 4.981163 6 7 0 2.364980 11.070305 5.328404 7 7 0 2.159970 13.023999 4.212449 8 7 0 -0.480229 7.326214 6.511738 9 7 0 3.576360 4.014564 12.029166 10 6 0 2.968577 12.139623 4.846991 11 6 0 0.978597 12.447414 4.314596 12 6 0 0.046870 10.313651 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257823 8.318813 4.395544 15 6 0 -1.261704 7.089060 3.486862 16 6 0 -1.427502 7.895021 5.824001 17 6 0 -2.170433 7.374866 8.072041 18 6 0 -0.877054 7.027936 7.795432 19 6 0 2.820366 4.524925 11.313506 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208759 6.272173 10.078876 22 6 0 0.686840 5.661160 10.934429 23 6 0 1.889663 5.153212 10.432856 24 6 0 2.180733 5.263774 9.070521 25 6 0 1.275232 5.874526 8.223237 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221030 9.172609 1.994438 28 6 0 1.316988 9.629087 0.693069 29 6 0 0.422675 10.534030 0.153053 30 6 0 -0.605854 11.000339 0.960005 31 6 0 -0.699053 10.542212 2.258817 32 1 0 4.029046 12.289129 4.964846 33 1 0 0.039469 12.822852 3.943726 34 1 0 0.993771 7.855479 5.327946 35 1 0 -2.085064 8.974362 4.124940 36 1 0 -2.727306 7.232119 8.981720 37 1 0 -1.126451 6.675118 10.482851 38 1 0 0.465431 5.580165 11.988540 39 1 0 3.109633 4.870291 8.684107 40 1 0 1.494042 5.954929 7.169049 41 1 0 1.937979 8.466353 2.381141 42 1 0 0.532965 10.865628 -0.868450 43 1 0 -1.330835 11.713233 0.596384 44 1 0 -0.907612 10.831386 5.208776 45 1 0 0.198748 9.920695 6.242959 46 1 0 -0.410900 6.452187 3.721443 47 1 0 -2.176923 6.517078 3.627399 48 1 0 -1.196960 7.386872 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848548 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647500 4.215518 4.784173 0.000000 5 N 5.382276 3.403408 5.619234 3.012409 0.000000 6 N 6.200814 4.667694 5.727449 3.114352 1.348655 7 N 7.487663 4.501063 5.766193 4.817842 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523126 9 N 9.328489 12.568886 13.216738 9.004154 10.430013 10 C 7.363519 5.129258 5.784043 4.237602 2.076915 11 C 6.297467 3.289579 5.639156 4.140351 1.342665 12 C 3.966698 2.904190 5.893054 2.414999 1.442322 13 C 3.993435 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789370 2.437289 3.822758 15 C 3.753062 3.991194 5.464007 2.909156 5.033137 16 C 1.731274 4.206078 7.104552 2.956329 4.300905 17 C 1.711941 6.242771 9.474707 4.991694 5.951215 18 C 2.538429 6.274704 8.761422 4.098528 5.466544 19 C 8.171747 11.458944 12.310104 7.975748 9.425722 20 C 3.975516 7.546842 9.489554 4.772252 6.241997 21 C 4.688369 8.631362 10.858364 6.109031 7.265573 22 C 6.059779 9.846207 11.670415 6.985898 8.199877 23 C 6.749153 10.108053 11.258208 6.768433 8.245699 24 C 6.283956 9.206194 9.946379 5.593805 7.362449 25 C 4.971842 7.897086 8.990177 4.460595 6.311617 26 C 5.203817 2.363852 3.615359 2.349413 2.870372 27 C 6.352172 3.613594 2.343332 2.640059 3.661714 28 C 7.502884 4.066654 1.343935 4.021204 4.603298 29 C 7.740381 3.611749 2.347312 4.930554 4.930354 30 C 6.833069 2.344152 3.602621 4.780941 4.369551 31 C 5.530497 1.355880 4.054957 3.669173 3.336048 32 H 8.282695 6.174919 6.167516 4.913653 3.115106 33 H 6.210096 2.658160 5.889374 4.680828 2.125935 34 H 4.140269 4.753597 5.716968 0.972490 3.449374 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132024 10.548225 6.048748 6.850913 37 H 4.410670 8.648149 11.383369 6.625728 7.509938 38 H 6.753322 10.704436 12.722721 8.012532 9.057635 39 H 7.106748 9.643731 9.790060 5.760550 7.680956 40 H 4.914953 7.284225 7.969039 3.583869 5.777709 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890160 43 H 7.268914 2.557516 4.499190 5.745015 5.021933 44 H 3.696881 2.323565 6.410416 3.345464 2.051494 45 H 3.624433 3.890423 6.706647 2.569674 2.057495 46 H 4.224065 4.805362 5.410001 2.566734 5.213230 47 H 3.538589 4.577028 6.401585 3.903020 5.931652 48 H 4.648409 3.725025 4.678879 3.271172 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687461 0.000000 9 N 9.805669 12.011542 7.606901 0.000000 10 C 1.318912 1.355953 6.150980 10.861382 0.000000 11 C 2.201429 1.318532 5.760408 11.720747 2.082834 12 C 2.440057 3.587216 3.289163 9.910672 3.467768 13 C 3.199086 4.419369 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691609 6.888964 3.133180 10.287387 6.727065 16 C 4.971012 6.463240 1.301480 8.865701 6.188433 17 C 6.461717 8.097008 2.300805 7.744424 7.714485 18 C 5.739143 7.616696 1.376340 6.843815 7.043545 19 C 8.880925 11.094836 6.465147 1.159381 9.991067 20 C 6.218562 8.288062 2.455723 5.377841 7.513915 21 C 7.225869 9.252729 3.729500 4.819498 8.479095 22 C 7.968847 10.078021 4.867715 3.501293 9.177892 23 C 7.829007 10.035727 5.070848 2.586439 9.009766 24 C 6.910368 9.155457 4.228682 3.501697 8.107786 25 C 6.046795 8.245250 2.849258 4.820761 7.315593 26 C 3.623613 4.165873 4.410382 11.311541 4.260290 27 C 4.003148 4.542508 5.168119 11.526004 4.471481 28 C 4.966057 4.962064 6.510769 12.850476 5.126949 29 C 5.553773 5.069205 7.179011 13.910112 5.576074 30 C 5.283337 4.724761 6.658581 13.741116 5.402146 31 C 4.369158 4.260277 5.336465 12.503962 4.764648 32 H 2.094475 2.144663 6.881640 10.889351 1.077422 33 H 3.224400 2.146904 6.089154 12.468756 3.140440 34 H 3.495042 5.414605 1.963202 8.144246 4.741841 35 H 5.064010 5.867498 3.314919 10.914582 6.006623 36 H 7.349134 8.954177 3.340512 7.705569 8.580365 37 H 7.620766 9.509300 4.075692 5.620148 8.853981 38 H 8.837835 10.897234 5.825661 3.482906 10.014686 39 H 7.089106 9.347756 4.861877 3.484181 8.221103 40 H 5.505777 7.691339 2.492033 5.632211 6.768800 41 H 3.955913 4.916819 4.920312 10.751144 4.542627 42 H 6.465227 5.755106 8.247495 14.918037 6.342045 43 H 6.038577 5.194204 7.413560 14.630740 6.060892 44 H 3.283481 3.900035 3.763854 10.634509 4.106971 45 H 2.617360 4.195218 2.695290 8.931452 3.813701 46 H 5.622708 7.073837 2.924803 9.531973 6.710786 47 H 6.652381 7.841616 3.442801 10.485825 7.718587 48 H 5.881080 6.795667 4.132931 11.228227 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365808 2.892056 2.503897 1.499627 2.477758 17 C 7.054469 4.644391 4.772412 3.903911 4.683091 18 C 6.703015 4.263462 4.238712 3.656581 4.326138 19 C 10.730456 8.836443 8.881916 8.881633 9.192086 20 C 7.544264 5.242707 5.250234 4.912799 5.438257 21 C 8.530553 6.309399 6.508911 6.131030 6.725373 22 C 9.484753 7.380770 7.568021 7.321328 7.829557 23 C 9.563918 7.548928 7.585639 7.508451 7.869273 24 C 8.698772 6.687562 6.542289 6.558379 6.808766 25 C 7.652995 5.487374 5.288083 5.200206 5.508574 26 C 3.288776 2.527655 1.516856 2.516161 3.004354 27 C 4.020728 3.635617 2.525752 3.555136 3.568259 28 C 4.601406 4.770869 3.793463 4.696253 4.572381 29 C 4.613949 5.106092 4.334196 5.072474 5.081263 30 C 3.982184 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701119 4.708871 5.897299 34 H 4.702443 2.635692 1.919558 2.480671 3.010673 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919285 5.584660 5.822178 4.936931 5.688754 37 H 8.706204 6.488264 6.815111 6.306686 7.009529 38 H 10.310764 8.253289 8.534845 8.253689 8.805583 39 H 9.002596 7.132246 6.871198 7.025578 7.144430 40 H 7.110974 4.981161 4.553616 4.566513 4.736971 41 H 4.528522 3.894211 2.722211 3.780574 3.654794 42 H 5.437334 6.153093 5.413544 6.115785 6.037552 43 H 4.438198 5.042316 4.676273 5.095197 5.453679 44 H 2.639865 1.086321 2.183122 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846149 4.212736 46 H 6.182660 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818006 4.236220 2.805293 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015209 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192041 5.723099 10.259295 6.735348 27 C 4.828303 7.188265 6.530935 10.535837 7.363983 28 C 6.071711 8.467163 7.875492 11.878817 8.740169 29 C 6.522820 8.911504 8.508111 12.900154 9.518451 30 C 5.828941 8.134679 7.910537 12.683254 9.047373 31 C 4.499866 6.781638 6.560177 11.427224 7.714894 32 H 7.058346 8.499305 7.730601 10.101943 8.036076 33 H 5.474573 7.183815 7.018312 11.441269 8.011380 34 H 2.471881 4.215832 3.205199 7.089145 3.804139 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718741 2.721929 4.570633 2.155746 38 H 6.851517 5.050515 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032369 2.676901 4.580455 2.144324 41 H 4.848316 7.103290 6.269609 9.803091 6.921672 42 H 7.580029 9.971266 9.580130 13.922527 10.586923 43 H 6.474262 8.683996 8.601408 13.555845 9.809055 44 H 3.044836 4.662674 4.599778 9.536089 5.744270 45 H 2.631268 3.929352 3.454791 7.854786 4.314317 46 H 2.745178 4.782781 4.140794 8.473184 5.014640 47 H 2.699152 4.526663 4.395808 9.381781 5.560728 48 H 3.427843 5.713711 5.375099 10.150635 6.475170 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015663 9.054203 9.000452 7.886281 6.675583 27 C 8.707179 9.619722 9.370674 8.140698 7.048278 28 C 10.084153 11.001226 10.734285 9.485975 8.414387 29 C 10.820540 11.834387 11.695282 10.506551 9.357655 30 C 10.279447 11.387142 11.408392 10.317640 9.086637 31 C 8.923393 10.050453 10.127077 9.085944 7.826839 32 H 8.961922 9.525557 9.241072 8.344366 7.703748 33 H 8.978478 10.028900 10.215449 9.381295 8.253518 34 H 5.150172 6.028424 5.845082 4.704539 3.519390 35 H 6.802330 8.064111 8.377914 7.511608 6.139757 36 H 2.910039 4.235254 5.267263 5.288772 4.294027 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386336 3.862118 3.384037 2.136547 1.079655 41 H 8.287221 9.088079 8.706857 7.420461 6.425487 42 H 11.895122 12.900314 12.735456 11.527318 10.398117 43 H 10.990079 12.147994 12.254047 11.213279 9.952435 44 H 6.707659 7.877602 8.207156 7.446425 6.198568 45 H 5.309617 6.355451 6.568358 5.797438 4.631609 46 H 6.363193 7.338796 7.212697 6.061479 4.841786 47 H 6.749459 7.894708 8.044346 7.084315 5.783768 48 H 7.780925 8.868492 8.852806 7.736616 6.467071 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140971 5.140134 5.716569 6.264155 6.259555 33 H 3.391189 4.303496 4.732754 4.444632 3.555360 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235020 8.256934 9.529087 9.938328 9.113064 37 H 8.325881 9.154304 10.513618 11.135336 10.472017 38 H 10.034653 10.647002 12.029405 12.830485 12.335092 39 H 8.102684 8.174866 9.471875 10.586622 10.537745 40 H 5.847138 6.099557 7.447758 8.446313 8.271514 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360046 3.611985 4.716920 5.485408 5.324399 47 H 3.996065 4.611344 5.522889 5.913112 5.448199 48 H 2.664160 3.039036 3.795498 4.215039 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720947 0.000000 33 H 2.930128 4.152623 0.000000 34 H 4.416303 5.385349 5.244192 0.000000 35 H 2.803854 7.005389 4.399700 3.489749 0.000000 36 H 7.763243 9.346493 8.018274 5.252148 5.199634 37 H 9.097902 9.409816 9.050643 5.697511 6.828505 38 H 10.983872 10.346102 10.833143 7.058308 8.936543 39 H 9.378759 8.349693 9.753991 4.965082 8.038300 40 H 7.068466 7.169857 7.725727 2.692958 5.585121 41 H 3.358287 5.065739 5.002509 3.154101 4.414044 42 H 3.376724 6.948114 5.218362 6.904249 5.946840 43 H 2.129348 6.938548 3.783343 6.532513 4.530010 44 H 2.971427 5.153165 2.542292 3.533479 2.451455 45 H 4.131068 4.681264 3.705989 2.394666 3.255357 46 H 4.353230 7.438351 6.390431 2.554052 3.054014 47 H 4.500980 8.580174 6.691430 3.838812 2.508830 48 H 3.199623 7.596619 5.773575 3.653528 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264152 0.000000 38 H 4.686522 2.449512 0.000000 39 H 6.303702 4.943408 4.291270 0.000000 40 H 4.768309 4.285667 4.942265 2.466166 0.000000 41 H 8.176543 8.845165 10.139062 7.350634 5.424794 42 H 10.993525 12.213356 13.901182 11.568692 9.467842 43 H 9.609598 11.098044 13.062247 11.487161 9.183568 44 H 5.522782 6.718505 8.684800 7.984412 5.778447 45 H 4.826080 5.501509 7.205763 6.319734 4.273492 46 H 5.800392 6.802819 8.359024 6.286858 3.970146 47 H 5.429821 6.937268 8.818646 7.498658 5.131791 48 H 6.718289 8.072718 9.857304 7.990327 5.624774 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245727 4.714969 0.000000 45 H 4.478133 7.181695 6.118547 1.767180 0.000000 46 H 3.372018 6.437115 6.187962 4.651480 4.331312 47 H 4.720725 6.816600 6.074779 4.767091 4.906075 48 H 3.316144 5.104181 4.705441 4.427652 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972905078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574398962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000015 -0.000008 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3379 1021. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000089 0.000005411 0.000002039 2 9 0.000002798 0.000004146 0.000001937 3 9 -0.000002532 -0.000002218 -0.000001181 4 8 -0.000001003 -0.000001273 -0.000000611 5 7 0.000004476 -0.000001144 0.000000103 6 7 0.000004481 -0.000003601 -0.000000735 7 7 0.000007028 -0.000002965 -0.000000155 8 7 -0.000001403 0.000001178 0.000000309 9 7 -0.000003537 -0.000007251 -0.000003177 10 6 0.000005949 -0.000004451 -0.000000935 11 6 0.000006181 -0.000000818 0.000000472 12 6 0.000002957 0.000000523 0.000000606 13 6 0.000000277 0.000000786 0.000000314 14 6 -0.000001061 0.000003044 0.000001019 15 6 -0.000003832 0.000003255 0.000000720 16 6 -0.000000911 0.000003045 0.000000998 17 6 -0.000000209 0.000003782 0.000001380 18 6 -0.000001094 0.000001568 0.000000532 19 6 -0.000003196 -0.000005695 -0.000002637 20 6 -0.000001618 -0.000000268 -0.000000346 21 6 -0.000000848 -0.000000128 -0.000000186 22 6 -0.000001381 -0.000001894 -0.000000901 23 6 -0.000002642 -0.000003879 -0.000001819 24 6 -0.000003333 -0.000004090 -0.000001974 25 6 -0.000002841 -0.000002301 -0.000001199 26 6 0.000000172 0.000000887 0.000000336 27 6 -0.000001177 -0.000000752 -0.000000425 28 6 -0.000001254 -0.000000606 -0.000000395 29 6 0.000000009 0.000001073 0.000000410 30 6 0.000001369 0.000002692 0.000001217 31 6 0.000001448 0.000002542 0.000001146 32 1 0.000006297 -0.000006396 -0.000001585 33 1 0.000006586 0.000000861 0.000001215 34 1 -0.000001262 -0.000001126 -0.000000593 35 1 -0.000000101 0.000004569 0.000001718 36 1 0.000000067 0.000004574 0.000001737 37 1 0.000000081 0.000001404 0.000000549 38 1 -0.000000831 -0.000001748 -0.000000787 39 1 -0.000004289 -0.000005628 -0.000002690 40 1 -0.000003374 -0.000002438 -0.000001375 41 1 -0.000002149 -0.000002111 -0.000001083 42 1 -0.000000091 0.000001119 0.000000415 43 1 0.000002377 0.000004062 0.000001846 44 1 0.000003912 0.000002239 0.000001363 45 1 0.000002986 0.000000057 0.000000426 46 1 -0.000004807 0.000001721 0.000000015 47 1 -0.000004753 0.000004846 0.000001208 48 1 -0.000004011 0.000003398 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007251 RMS 0.000002681 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 0.000000015 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 74 DE= -5.32D-11 DEPred=-3.27D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00231 0.00278 0.00344 0.00683 Eigenvalues --- 0.00847 0.01137 0.01367 0.01688 0.01777 Eigenvalues --- 0.01827 0.01896 0.01952 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02282 0.02290 Eigenvalues --- 0.02301 0.02312 0.02318 0.02328 0.02568 Eigenvalues --- 0.02590 0.02686 0.03465 0.03829 0.04737 Eigenvalues --- 0.04835 0.04981 0.05379 0.05453 0.05594 Eigenvalues --- 0.05698 0.05929 0.06014 0.06529 0.06937 Eigenvalues --- 0.07557 0.08251 0.08474 0.09614 0.12762 Eigenvalues --- 0.14954 0.15549 0.15828 0.15900 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16016 Eigenvalues --- 0.16025 0.16082 0.16162 0.16590 0.17153 Eigenvalues --- 0.19201 0.19454 0.20825 0.22053 0.22271 Eigenvalues --- 0.22843 0.22915 0.23124 0.23635 0.24054 Eigenvalues --- 0.24336 0.24660 0.24879 0.24991 0.25038 Eigenvalues --- 0.25264 0.25678 0.25811 0.26500 0.26602 Eigenvalues --- 0.29519 0.30003 0.30531 0.31334 0.32566 Eigenvalues --- 0.33714 0.34192 0.34853 0.34959 0.35000 Eigenvalues --- 0.35077 0.35128 0.35374 0.35847 0.35949 Eigenvalues --- 0.35987 0.36004 0.36041 0.36071 0.36182 Eigenvalues --- 0.36401 0.36493 0.36630 0.37174 0.38527 Eigenvalues --- 0.39263 0.40355 0.41641 0.42424 0.42929 Eigenvalues --- 0.43258 0.43901 0.46105 0.46335 0.46862 Eigenvalues --- 0.47038 0.47333 0.47619 0.48055 0.48343 Eigenvalues --- 0.48840 0.49442 0.50571 0.52227 0.52820 Eigenvalues --- 0.53501 0.53761 0.54566 0.55821 0.60179 Eigenvalues --- 0.63541 0.67452 1.29219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.33285293D-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= 2.11144184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 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-0.00940 D103 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.669931D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102890 6.706427 2 9 0 -1.699283 11.030184 3.033309 3 9 0 2.320451 9.171568 -0.074978 4 8 0 1.177589 8.315612 4.491150 5 7 0 1.079822 11.286295 4.981162 6 7 0 2.364987 11.070298 5.328387 7 7 0 2.159968 13.024000 4.212449 8 7 0 -0.480229 7.326214 6.511738 9 7 0 3.576359 4.014573 12.029173 10 6 0 2.968580 12.139619 4.846977 11 6 0 0.978596 12.447415 4.314603 12 6 0 0.046876 10.313646 5.240527 13 6 0 0.063548 9.133607 4.239016 14 6 0 -1.257823 8.318813 4.395544 15 6 0 -1.261706 7.089061 3.486860 16 6 0 -1.427502 7.895020 5.824001 17 6 0 -2.170436 7.374860 8.072038 18 6 0 -0.877055 7.027933 7.795431 19 6 0 2.820365 4.524932 11.313511 20 6 0 0.069206 6.385526 8.712603 21 6 0 -0.208765 6.272167 10.078875 22 6 0 0.686835 5.661157 10.934429 23 6 0 1.889662 5.153217 10.432860 24 6 0 2.180736 5.263784 9.070527 25 6 0 1.275236 5.874533 8.223241 26 6 0 0.192239 9.629927 2.811446 27 6 0 1.221029 9.172608 1.994436 28 6 0 1.316986 9.629088 0.693067 29 6 0 0.422675 10.534035 0.153055 30 6 0 -0.605852 11.000344 0.960010 31 6 0 -0.699050 10.542214 2.258820 32 1 0 4.029051 12.289124 4.964822 33 1 0 0.039464 12.822856 3.943745 34 1 0 0.993772 7.855474 5.327943 35 1 0 -2.085063 8.974363 4.124941 36 1 0 -2.727310 7.232111 8.981716 37 1 0 -1.126460 6.675106 10.482848 38 1 0 0.465422 5.580158 11.988540 39 1 0 3.109640 4.870307 8.684115 40 1 0 1.494049 5.954940 7.169054 41 1 0 1.937976 8.466349 2.381136 42 1 0 0.532963 10.865635 -0.868447 43 1 0 -1.330832 11.713241 0.596391 44 1 0 -0.907606 10.831381 5.208783 45 1 0 0.198759 9.920689 6.242959 46 1 0 -0.410904 6.452185 3.721440 47 1 0 -2.176927 6.517081 3.627397 48 1 0 -1.196963 7.386874 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848548 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382282 3.403402 5.619233 3.012412 0.000000 6 N 6.200825 4.667685 5.727436 3.114351 1.348655 7 N 7.487667 4.501054 5.766196 4.817849 2.185693 8 N 2.551119 5.225415 7.391479 2.794645 4.523125 9 N 9.328489 12.568881 13.216746 9.004156 10.430009 10 C 7.363528 5.129248 5.784033 4.237605 2.076915 11 C 6.297468 3.289573 5.639165 4.140359 1.342665 12 C 3.966703 2.904189 5.893054 2.414999 1.442322 13 C 3.993437 2.856275 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789370 2.437289 3.822758 15 C 3.753058 3.991195 5.464008 2.909155 5.033137 16 C 1.731274 4.206077 7.104553 2.956329 4.300906 17 C 1.711941 6.242770 9.474708 4.991697 5.951220 18 C 2.538429 6.274702 8.761424 4.098531 5.466546 19 C 8.171746 11.458939 12.310111 7.975750 9.425719 20 C 3.975516 7.546839 9.489557 4.772253 6.241997 21 C 4.688369 8.631360 10.858369 6.109035 7.265577 22 C 6.059778 9.846204 11.670421 6.985902 8.199879 23 C 6.749153 10.108048 11.258214 6.768435 8.245696 24 C 6.283956 9.206189 9.946383 5.593804 7.362442 25 C 4.971843 7.897081 8.990180 4.460594 6.311611 26 C 5.203818 2.363852 3.615359 2.349414 2.870370 27 C 6.352173 3.613594 2.343332 2.640059 3.661713 28 C 7.502884 4.066654 1.343935 4.021204 4.603296 29 C 7.740381 3.611749 2.347312 4.930554 4.930350 30 C 6.833069 2.344152 3.602621 4.780941 4.369545 31 C 5.530498 1.355880 4.054957 3.669173 3.336043 32 H 8.282706 6.174907 6.167500 4.913655 3.115106 33 H 6.210093 2.658159 5.889393 4.680837 2.125935 34 H 4.140272 4.753596 5.716969 0.972490 3.449376 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132023 10.548227 6.048751 6.850919 37 H 4.410670 8.648148 11.383374 6.625733 7.509946 38 H 6.753321 10.704434 12.722728 8.012536 9.057639 39 H 7.106748 9.643725 9.790065 5.760547 7.680945 40 H 4.914954 7.284220 7.969042 3.583865 5.777698 41 H 6.501523 4.497581 2.583818 2.247903 3.930478 42 H 8.764327 4.498188 2.587387 5.970213 5.890156 43 H 7.268913 2.557516 4.499190 5.745015 5.021926 44 H 3.696882 2.323567 6.410418 3.345464 2.051494 45 H 3.624443 3.890424 6.706645 2.569673 2.057495 46 H 4.224061 4.805364 5.410003 2.566733 5.213231 47 H 3.538584 4.577029 6.401585 3.903019 5.931652 48 H 4.648406 3.725027 4.678878 3.271171 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849097 6.687461 0.000000 9 N 9.805672 12.011541 7.606902 0.000000 10 C 1.318912 1.355953 6.150983 10.861386 0.000000 11 C 2.201429 1.318532 5.760406 11.720742 2.082834 12 C 2.440057 3.587216 3.289160 9.910665 3.467768 13 C 3.199082 4.419371 2.954256 9.961470 4.224327 14 C 4.643880 5.818385 2.463368 10.008401 5.715316 15 C 5.691606 6.888965 3.133183 10.287393 6.727064 16 C 4.971016 6.463240 1.301480 8.865701 6.188436 17 C 6.461729 8.097012 2.300805 7.744424 7.714495 18 C 5.739151 7.616698 1.376340 6.843815 7.043552 19 C 8.880929 11.094836 6.465147 1.159381 9.991071 20 C 6.218570 8.288064 2.455723 5.377841 7.513922 21 C 7.225884 9.252735 3.729501 4.819497 8.479108 22 C 7.968859 10.078026 4.867715 3.501293 9.177904 23 C 7.829012 10.035727 5.070848 2.586439 9.009771 24 C 6.910366 9.155452 4.228682 3.501697 8.107785 25 C 6.046793 8.245246 2.849258 4.820761 7.315592 26 C 3.623603 4.165873 4.410382 11.311541 4.260283 27 C 4.003137 4.542512 5.168120 11.526008 4.471474 28 C 4.966043 4.962065 6.510771 12.850480 5.126938 29 C 5.553758 5.069201 7.179011 13.910115 5.576059 30 C 5.283323 4.724754 6.658581 13.741116 5.402131 31 C 4.369146 4.260271 5.336464 12.503960 4.764637 32 H 2.094475 2.144663 6.881644 10.889361 1.077422 33 H 3.224400 2.146904 6.089150 12.468746 3.140440 34 H 3.495043 5.414610 1.963203 8.144247 4.741845 35 H 5.064008 5.867495 3.314919 10.914581 6.006620 36 H 7.349148 8.954182 3.340512 7.705568 8.580377 37 H 7.620786 9.509309 4.075693 5.620148 8.853999 38 H 8.837851 10.897241 5.825661 3.482906 10.014702 39 H 7.089098 9.347748 4.861878 3.484181 8.221097 40 H 5.505767 7.691331 2.492033 5.632211 6.768792 41 H 3.955905 4.916825 4.920314 10.751150 4.542624 42 H 6.465212 5.755101 8.247496 14.918040 6.342030 43 H 6.038563 5.194193 7.413559 14.630738 6.060876 44 H 3.283482 3.900034 3.763847 10.634497 4.106971 45 H 2.617363 4.195218 2.695286 8.931442 3.813703 46 H 5.622706 7.073841 2.924807 9.531980 6.710786 47 H 6.652379 7.841616 3.442804 10.485832 7.718585 48 H 5.881074 6.795667 4.132933 11.228233 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866522 3.896882 2.549943 1.529056 0.000000 16 C 5.365808 2.892056 2.503898 1.499627 2.477758 17 C 7.054469 4.644393 4.772413 3.903911 4.683089 18 C 6.703013 4.263460 4.238712 3.656581 4.326139 19 C 10.730451 8.836436 8.881915 8.881634 9.192091 20 C 7.544262 5.242703 5.250234 4.912799 5.438260 21 C 8.530553 6.309399 6.508912 6.131030 6.725374 22 C 9.484752 7.380767 7.568022 7.321328 7.829560 23 C 9.563914 7.548921 7.585638 7.508452 7.869278 24 C 8.698765 6.687553 6.542286 6.558380 6.808772 25 C 7.652988 5.487365 5.288080 5.200207 5.508580 26 C 3.288781 2.527655 1.516856 2.516161 3.004354 27 C 4.020736 3.635617 2.525752 3.555136 3.568259 28 C 4.601413 4.770869 3.793463 4.696253 4.572381 29 C 4.613953 5.106092 4.334196 5.072474 5.081264 30 C 3.982184 4.384112 3.832061 4.406651 4.702474 31 C 3.266578 3.082081 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119502 6.636150 7.564202 33 H 1.077247 2.824506 3.701125 4.708873 5.897305 34 H 4.702448 2.635691 1.919558 2.480671 3.010674 35 H 4.635091 2.753793 2.157522 1.089632 2.153933 36 H 7.919285 5.584663 5.822180 4.936931 5.688752 37 H 8.706208 6.488268 6.815114 6.306687 7.009529 38 H 10.310765 8.253288 8.534847 8.253689 8.805584 39 H 9.002586 7.132234 6.871194 7.025579 7.144438 40 H 7.110964 4.981149 4.553611 4.566514 4.736979 41 H 4.528531 3.894212 2.722211 3.780573 3.654794 42 H 5.437337 6.153092 5.413544 6.115785 6.037554 43 H 4.438194 5.042315 4.676272 5.095197 5.453681 44 H 2.639864 1.086321 2.183122 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846152 4.212738 46 H 6.182664 4.174694 2.771825 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530830 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496379 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192042 5.723100 10.259295 6.735349 27 C 4.828303 7.188267 6.530937 10.535841 7.363986 28 C 6.071712 8.467164 7.875493 11.878821 8.740171 29 C 6.522820 8.911504 8.508112 12.900156 9.518452 30 C 5.828941 8.134679 7.910536 12.683254 9.047372 31 C 4.499866 6.781637 6.560177 11.427222 7.714893 32 H 7.058350 8.499319 7.730611 10.101953 8.036087 33 H 5.474571 7.183810 7.018306 11.441260 8.011373 34 H 2.471883 4.215835 3.205202 7.089146 3.804141 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718740 2.721929 4.570632 2.155747 38 H 6.851517 5.050514 4.634701 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848317 7.103292 6.269612 9.803097 6.921675 42 H 7.580029 9.971266 9.580130 13.922530 10.586924 43 H 6.474261 8.683995 8.601407 13.555843 9.809054 44 H 3.044832 4.662672 4.599771 9.536078 5.744261 45 H 2.631270 3.929358 3.454791 7.854777 4.314313 46 H 2.745178 4.782780 4.140796 8.473191 5.014644 47 H 2.699152 4.526661 4.395810 9.381787 5.560731 48 H 3.427843 5.713710 5.375100 10.150640 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015665 9.054205 9.000452 7.886280 6.675582 27 C 8.707182 9.619726 9.370677 8.140700 7.048280 28 C 10.084157 11.001230 10.734289 9.485977 8.414389 29 C 10.820543 11.834389 11.695284 10.506552 9.357656 30 C 10.279447 11.387142 11.408391 10.317639 9.086636 31 C 8.923393 10.050452 10.127075 9.085942 7.826836 32 H 8.961941 9.525575 9.241082 8.344368 7.703750 33 H 8.978472 10.028893 10.215440 9.381285 8.253509 34 H 5.150176 6.028427 5.845083 4.704538 3.519389 35 H 6.802329 8.064111 8.377914 7.511608 6.139757 36 H 2.910038 4.235253 5.267262 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088085 8.706862 7.420465 6.425490 42 H 11.895124 12.900317 12.735459 11.527319 10.398118 43 H 10.990078 12.147993 12.254045 11.213277 9.952433 44 H 6.707653 7.877594 8.207146 7.446412 6.198556 45 H 5.309617 6.355448 6.568350 5.797425 4.631597 46 H 6.363195 7.338799 7.212703 6.061487 4.841793 47 H 6.749460 7.894710 8.044352 7.084323 5.783777 48 H 7.780926 8.868495 8.852811 7.736623 6.467077 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140961 5.140122 5.716553 6.264136 6.259537 33 H 3.391200 4.303512 4.732772 4.444647 3.555371 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235021 8.256936 9.529088 9.938328 9.113064 37 H 8.325884 9.154308 10.513622 11.135339 10.472018 38 H 10.034655 10.647007 12.029409 12.830488 12.335093 39 H 8.102682 8.174867 9.471877 10.586623 10.537743 40 H 5.847135 6.099557 7.447759 8.446313 8.271512 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175519 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451845 46 H 3.360047 3.611986 4.716922 5.485410 5.324401 47 H 3.996065 4.611344 5.522890 5.913113 5.448200 48 H 2.664160 3.039035 3.795498 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720934 0.000000 33 H 2.930137 4.152623 0.000000 34 H 4.416303 5.385353 5.244196 0.000000 35 H 2.803854 7.005385 4.399698 3.489749 0.000000 36 H 7.763243 9.346509 8.018268 5.252151 5.199633 37 H 9.097903 9.409840 9.050639 5.697517 6.828505 38 H 10.983872 10.346124 10.833136 7.058312 8.936542 39 H 9.378756 8.349689 9.753980 4.965079 8.038300 40 H 7.068463 7.169851 7.725717 2.692953 5.585121 41 H 3.358286 5.065732 5.002525 3.154102 4.414043 42 H 3.376724 6.948092 5.218377 6.904250 5.946839 43 H 2.129348 6.938528 3.783350 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533477 2.451455 45 H 4.131067 4.681267 3.705987 2.394664 3.255361 46 H 4.353231 7.438350 6.390438 2.554053 3.054014 47 H 4.500980 8.580172 6.691433 3.838813 2.508830 48 H 3.199625 7.596612 5.773583 3.653528 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264149 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303702 4.943408 4.291270 0.000000 40 H 4.768310 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845171 10.139069 7.350636 5.424795 42 H 10.993525 12.213358 13.901185 11.568693 9.467842 43 H 9.609597 11.098045 13.062246 11.487158 9.183565 44 H 5.522780 6.718503 8.684795 7.984397 5.778433 45 H 4.826087 5.501515 7.205762 6.319717 4.273475 46 H 5.800390 6.802820 8.359026 6.286868 3.970156 47 H 5.429817 6.937266 8.818647 7.498670 5.131803 48 H 6.718287 8.072717 9.857306 7.990334 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478131 7.181694 6.118547 1.767180 0.000000 46 H 3.372018 6.437118 6.187964 4.651479 4.331312 47 H 4.720725 6.816601 6.074780 4.767089 4.906077 48 H 3.316142 5.104183 4.705443 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973518749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575012614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1363 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000089 0.000005409 0.000002072 2 9 0.000002773 0.000004144 0.000001955 3 9 -0.000002574 -0.000002198 -0.000001142 4 8 -0.000000996 -0.000001259 -0.000000612 5 7 0.000004515 -0.000001216 0.000000160 6 7 0.000004442 -0.000003520 -0.000000734 7 7 0.000007082 -0.000002942 -0.000000191 8 7 -0.000001384 0.000001206 0.000000210 9 7 -0.000003534 -0.000007249 -0.000003180 10 6 0.000005928 -0.000004511 -0.000000900 11 6 0.000006187 -0.000000821 0.000000444 12 6 0.000003029 0.000000548 0.000000623 13 6 0.000000230 0.000000734 0.000000358 14 6 -0.000001075 0.000003044 0.000001011 15 6 -0.000003841 0.000003263 0.000000725 16 6 -0.000000842 0.000003009 0.000001051 17 6 -0.000000333 0.000003825 0.000001423 18 6 -0.000001090 0.000001603 0.000000409 19 6 -0.000003290 -0.000005635 -0.000002717 20 6 -0.000001589 -0.000000297 -0.000000317 21 6 -0.000000902 -0.000000123 -0.000000101 22 6 -0.000001306 -0.000001938 -0.000000917 23 6 -0.000002554 -0.000003934 -0.000001777 24 6 -0.000003342 -0.000004100 -0.000001878 25 6 -0.000002772 -0.000002314 -0.000001254 26 6 0.000000217 0.000000824 0.000000383 27 6 -0.000001132 -0.000000768 -0.000000479 28 6 -0.000001205 -0.000000627 -0.000000431 29 6 0.000000007 0.000001064 0.000000431 30 6 0.000001367 0.000002708 0.000001164 31 6 0.000001383 0.000002607 0.000001131 32 1 0.000006296 -0.000006391 -0.000001577 33 1 0.000006541 0.000000874 0.000001181 34 1 -0.000001273 -0.000001125 -0.000000600 35 1 -0.000000092 0.000004572 0.000001710 36 1 0.000000066 0.000004567 0.000001742 37 1 0.000000083 0.000001410 0.000000537 38 1 -0.000000846 -0.000001741 -0.000000784 39 1 -0.000004304 -0.000005619 -0.000002700 40 1 -0.000003392 -0.000002429 -0.000001374 41 1 -0.000002150 -0.000002107 -0.000001071 42 1 -0.000000090 0.000001118 0.000000415 43 1 0.000002380 0.000004056 0.000001854 44 1 0.000003877 0.000002263 0.000001365 45 1 0.000002974 0.000000050 0.000000411 46 1 -0.000004801 0.000001714 0.000000016 47 1 -0.000004749 0.000004853 0.000001208 48 1 -0.000004009 0.000003399 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007249 RMS 0.000002681 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 0.000000021 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 75 Trust test= 0.00D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00232 0.00280 0.00340 0.00680 Eigenvalues --- 0.00846 0.01133 0.01361 0.01688 0.01777 Eigenvalues --- 0.01826 0.01892 0.01952 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02282 0.02291 Eigenvalues --- 0.02300 0.02312 0.02317 0.02327 0.02566 Eigenvalues --- 0.02590 0.02684 0.03466 0.03838 0.04738 Eigenvalues --- 0.04835 0.04976 0.05376 0.05452 0.05594 Eigenvalues --- 0.05697 0.05916 0.06007 0.06536 0.06932 Eigenvalues --- 0.07562 0.08279 0.08473 0.09613 0.12764 Eigenvalues --- 0.14960 0.15556 0.15837 0.15896 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16018 Eigenvalues --- 0.16026 0.16083 0.16160 0.16607 0.17169 Eigenvalues --- 0.19198 0.19456 0.20775 0.22052 0.22251 Eigenvalues --- 0.22867 0.22890 0.23143 0.23639 0.24033 Eigenvalues --- 0.24312 0.24642 0.24875 0.24990 0.25031 Eigenvalues --- 0.25248 0.25660 0.25822 0.26523 0.26601 Eigenvalues --- 0.29544 0.30010 0.30539 0.31318 0.32567 Eigenvalues --- 0.33720 0.34170 0.34854 0.34961 0.35000 Eigenvalues --- 0.35080 0.35136 0.35377 0.35847 0.35950 Eigenvalues --- 0.35987 0.36004 0.36039 0.36073 0.36180 Eigenvalues --- 0.36400 0.36493 0.36624 0.37165 0.38521 Eigenvalues --- 0.39230 0.40354 0.41653 0.42424 0.42924 Eigenvalues --- 0.43256 0.43907 0.46106 0.46329 0.46864 Eigenvalues --- 0.47032 0.47330 0.47619 0.48054 0.48347 Eigenvalues --- 0.48838 0.49439 0.50576 0.52210 0.52818 Eigenvalues --- 0.53472 0.53758 0.54575 0.55791 0.60179 Eigenvalues --- 0.63543 0.67380 1.29239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.42465894D-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= 2.25406807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 -0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 -0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 -0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14659 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13299 -0.00000 0.00000 -0.00000 -0.00000 3.13298 D3 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24163 0.00000 0.00000 0.00000 0.00000 1.24164 D6 -0.85335 -0.00000 0.00000 0.00000 0.00000 -0.85335 D7 -2.93645 0.00000 0.00000 0.00000 0.00000 -2.93645 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D11 -3.13736 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-0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000009 0.000004 NO Predicted change in Energy=-2.020967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902433 8.102894 6.706430 2 9 0 -1.699287 11.030183 3.033302 3 9 0 2.320451 9.171562 -0.074975 4 8 0 1.177587 8.315619 4.491154 5 7 0 1.079821 11.286298 4.981163 6 7 0 2.364982 11.070304 5.328408 7 7 0 2.159979 13.023994 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576361 4.014566 12.029166 10 6 0 2.968582 12.139619 4.846994 11 6 0 0.978605 12.447412 4.314591 12 6 0 0.046871 10.313653 5.240526 13 6 0 0.063545 9.133611 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261707 7.089063 3.486863 16 6 0 -1.427502 7.895023 5.824003 17 6 0 -2.170435 7.374863 8.072040 18 6 0 -0.877055 7.027936 7.795433 19 6 0 2.820367 4.524927 11.313506 20 6 0 0.069208 6.385527 8.712603 21 6 0 -0.208765 6.272161 10.078874 22 6 0 0.686835 5.661148 10.934427 23 6 0 1.889664 5.153214 10.432857 24 6 0 2.180740 5.263788 9.070524 25 6 0 1.275239 5.874539 8.223240 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221028 9.172608 1.994438 28 6 0 1.316985 9.629084 0.693068 29 6 0 0.422672 10.534027 0.153051 30 6 0 -0.605856 11.000338 0.960004 31 6 0 -0.699054 10.542212 2.258816 32 1 0 4.029051 12.289124 4.964852 33 1 0 0.039478 12.822850 3.943717 34 1 0 0.993770 7.855481 5.327946 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727308 7.232113 8.981719 37 1 0 -1.126462 6.675095 10.482848 38 1 0 0.465421 5.580143 11.988536 39 1 0 3.109645 4.870316 8.684112 40 1 0 1.494054 5.954952 7.169054 41 1 0 1.937976 8.466351 2.381141 42 1 0 0.532961 10.865624 -0.868452 43 1 0 -1.330836 11.713232 0.596383 44 1 0 -0.907610 10.831390 5.208775 45 1 0 0.198748 9.920698 6.242959 46 1 0 -0.410902 6.452190 3.721442 47 1 0 -2.176926 6.517081 3.627402 48 1 0 -1.196965 7.386876 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647502 4.215519 4.784173 0.000000 5 N 5.382282 3.403410 5.619235 3.012408 0.000000 6 N 6.200816 4.667698 5.727456 3.114352 1.348655 7 N 7.487670 4.501066 5.766191 4.817838 2.185693 8 N 2.551119 5.225418 7.391476 2.794644 4.523125 9 N 9.328489 12.568886 13.216738 9.004154 10.430011 10 C 7.363523 5.129262 5.784048 4.237601 2.076915 11 C 6.297475 3.289581 5.639152 4.140348 1.342665 12 C 3.966703 2.904190 5.893054 2.414999 1.442322 13 C 3.993436 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822759 15 C 3.753059 3.991193 5.464005 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300906 17 C 1.711941 6.242774 9.474706 4.991696 5.951219 18 C 2.538429 6.274706 8.761421 4.098529 5.466546 19 C 8.171747 11.458945 12.310103 7.975749 9.425721 20 C 3.975516 7.546844 9.489553 4.772252 6.241998 21 C 4.688369 8.631368 10.858367 6.109036 7.265582 22 C 6.059779 9.846211 11.670418 6.985902 8.199884 23 C 6.749153 10.108054 11.258208 6.768434 8.245698 24 C 6.283957 9.206192 9.946375 5.593802 7.362440 25 C 4.971843 7.897083 8.990173 4.460591 6.311607 26 C 5.203818 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613595 2.343332 2.640058 3.661715 28 C 7.502885 4.066654 1.343935 4.021204 4.603300 29 C 7.740382 3.611749 2.347312 4.930554 4.930357 30 C 6.833071 2.344152 3.602621 4.780941 4.369553 31 C 5.530499 1.355880 4.054957 3.669173 3.336050 32 H 8.282698 6.174924 6.167525 4.913652 3.115106 33 H 6.210105 2.658160 5.889366 4.680824 2.125935 34 H 4.140270 4.753597 5.716967 0.972490 3.449372 35 H 2.844579 2.359426 6.089891 3.348575 4.011814 36 H 2.442512 7.132028 10.548225 6.048749 6.850919 37 H 4.410670 8.648159 11.383374 6.625735 7.509954 38 H 6.753322 10.704443 12.722725 8.012537 9.057647 39 H 7.106748 9.643726 9.790054 5.760543 7.680940 40 H 4.914954 7.284218 7.969032 3.583860 5.777690 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890163 43 H 7.268916 2.557516 4.499190 5.745015 5.021936 44 H 3.696888 2.323565 6.410415 3.345464 2.051494 45 H 3.624436 3.890423 6.706648 2.569675 2.057495 46 H 4.224063 4.805361 5.409997 2.566734 5.213229 47 H 3.538584 4.577027 6.401583 3.903020 5.931652 48 H 4.648406 3.725023 4.678878 3.271174 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849091 6.687459 0.000000 9 N 9.805663 12.011538 7.606901 0.000000 10 C 1.318912 1.355953 6.150976 10.861375 0.000000 11 C 2.201429 1.318532 5.760407 11.720746 2.082834 12 C 2.440057 3.587216 3.289163 9.910673 3.467768 13 C 3.199087 4.419368 2.954256 9.961471 4.224329 14 C 4.643882 5.818385 2.463368 10.008400 5.715317 15 C 5.691611 6.888963 3.133181 10.287389 6.727066 16 C 4.971011 6.463240 1.301480 8.865700 6.188432 17 C 6.461718 8.097014 2.300805 7.744424 7.714488 18 C 5.739142 7.616698 1.376340 6.843815 7.043544 19 C 8.880920 11.094833 6.465147 1.159381 9.991060 20 C 6.218560 8.288062 2.455723 5.377841 7.513912 21 C 7.225876 9.252739 3.729501 4.819497 8.479102 22 C 7.968851 10.078030 4.867716 3.501293 9.177897 23 C 7.829002 10.035724 5.070848 2.586439 9.009761 24 C 6.910355 9.155444 4.228681 3.501696 8.107771 25 C 6.046781 8.245237 2.849258 4.820761 7.315578 26 C 3.623617 4.165872 4.410382 11.311541 4.260293 27 C 4.003154 4.542506 5.168118 11.526004 4.471485 28 C 4.966064 4.962064 6.510769 12.850475 5.126954 29 C 5.553780 5.069206 7.179010 13.910112 5.576081 30 C 5.283344 4.724764 6.658581 13.741116 5.402152 31 C 4.369163 4.260279 5.336465 12.503962 4.764653 32 H 2.094474 2.144663 6.881636 10.889342 1.077422 33 H 3.224400 2.146904 6.089155 12.468756 3.140440 34 H 3.495040 5.414601 1.963201 8.144246 4.741838 35 H 5.064011 5.867499 3.314919 10.914582 6.006625 36 H 7.349136 8.954185 3.340512 7.705569 8.580369 37 H 7.620780 9.509319 4.075694 5.620148 8.853997 38 H 8.837845 10.897248 5.825661 3.482906 10.014697 39 H 7.089085 9.347734 4.861877 3.484181 8.221079 40 H 5.505753 7.691316 2.492031 5.632210 6.768774 41 H 3.955918 4.916815 4.920311 10.751143 4.542629 42 H 6.465235 5.755108 8.247495 14.918037 6.342052 43 H 6.038583 5.194208 7.413560 14.630740 6.060899 44 H 3.283481 3.900036 3.763856 10.634510 4.106971 45 H 2.617359 4.195219 2.695289 8.931453 3.813701 46 H 5.622708 7.073834 2.924806 9.531975 6.710785 47 H 6.652382 7.841615 3.442802 10.485825 7.718587 48 H 5.881083 6.795666 4.132932 11.228229 6.762020 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503897 1.499627 2.477758 17 C 7.054476 4.644396 4.772414 3.903911 4.683089 18 C 6.703018 4.263464 4.238713 3.656581 4.326138 19 C 10.730455 8.836443 8.881916 8.881633 9.192087 20 C 7.544266 5.242709 5.250235 4.912799 5.438258 21 C 8.530565 6.309408 6.508916 6.131031 6.725372 22 C 9.484763 7.380777 7.568025 7.321329 7.829557 23 C 9.563918 7.548929 7.585639 7.508451 7.869274 24 C 8.698763 6.687557 6.542286 6.558379 6.808769 25 C 7.652985 5.487368 5.288079 5.200206 5.508578 26 C 3.288774 2.527655 1.516856 2.516161 3.004353 27 C 4.020724 3.635618 2.525752 3.555135 3.568258 28 C 4.601403 4.770870 3.793463 4.696253 4.572379 29 C 4.613948 5.106093 4.334196 5.072474 5.081261 30 C 3.982184 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119505 6.636151 7.564205 33 H 1.077247 2.824506 3.701116 4.708871 5.897297 34 H 4.702440 2.635692 1.919558 2.480671 3.010675 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919294 5.584665 5.822180 4.936931 5.688751 37 H 8.706224 6.488279 6.815119 6.306688 7.009527 38 H 10.310779 8.253299 8.534851 8.253690 8.805581 39 H 9.002579 7.132236 6.871192 7.025577 7.144435 40 H 7.110955 4.981148 4.553608 4.566512 4.736977 41 H 4.528517 3.894212 2.722211 3.780573 3.654793 42 H 5.437332 6.153093 5.413544 6.115784 6.037550 43 H 4.438199 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182657 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828302 7.188266 6.530935 10.535837 7.363983 28 C 6.071711 8.467163 7.875492 11.878817 8.740169 29 C 6.522820 8.911504 8.508111 12.900154 9.518451 30 C 5.828942 8.134681 7.910538 12.683255 9.047373 31 C 4.499867 6.781640 6.560179 11.427224 7.714895 32 H 7.058345 8.499306 7.730599 10.101935 8.036072 33 H 5.474576 7.183824 7.018317 11.441270 8.011384 34 H 2.471881 4.215832 3.205200 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825317 2.718740 2.721930 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803091 6.921671 42 H 7.580028 9.971267 9.580130 13.922527 10.586923 43 H 6.474262 8.683998 8.601409 13.555846 9.809056 44 H 3.044839 4.662681 4.599782 9.536091 5.744274 45 H 2.631268 3.929356 3.454793 7.854787 4.314319 46 H 2.745179 4.782780 4.140795 8.473186 5.014642 47 H 2.699151 4.526659 4.395807 9.381781 5.560727 48 H 3.427843 5.713709 5.375099 10.150637 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000452 7.886278 6.675579 27 C 8.707182 9.619725 9.370674 8.140695 7.048275 28 C 10.084157 11.001229 10.734285 9.485972 8.414383 29 C 10.820544 11.834390 11.695282 10.506547 9.357652 30 C 10.279452 11.387146 11.408392 10.317637 9.086634 31 C 8.923398 10.050457 10.127078 9.085941 7.826835 32 H 8.961928 9.525560 9.241064 8.344348 7.703731 33 H 8.978491 10.028912 10.215451 9.381288 8.253511 34 H 5.150176 6.028427 5.845082 4.704536 3.519387 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910038 4.235254 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287223 9.088081 8.706856 7.420458 6.425483 42 H 11.895125 12.900317 12.735456 11.527315 10.398113 43 H 10.990084 12.147998 12.254047 11.213276 9.952432 44 H 6.707669 7.877610 8.207159 7.446422 6.198564 45 H 5.309627 6.355459 6.568359 5.797433 4.631603 46 H 6.363192 7.338796 7.212699 6.061484 4.841791 47 H 6.749454 7.894704 8.044346 7.084319 5.783773 48 H 7.780924 8.868492 8.852808 7.736620 6.467075 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140975 5.140139 5.716577 6.264164 6.259563 33 H 3.391183 4.303489 4.732746 4.444625 3.555355 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038498 36 H 7.235021 8.256935 9.529088 9.938329 9.113066 37 H 8.325888 9.154310 10.513624 11.135343 10.472025 38 H 10.034659 10.647007 12.029409 12.830491 12.335098 39 H 8.102678 8.174860 9.471869 10.586616 10.537739 40 H 5.847130 6.099550 7.447751 8.446306 8.271507 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196977 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360044 3.611982 4.716917 5.485404 5.324396 47 H 3.996065 4.611343 5.522888 5.913111 5.448198 48 H 2.664159 3.039035 3.795496 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720953 0.000000 33 H 2.930124 4.152623 0.000000 34 H 4.416303 5.385346 5.244189 0.000000 35 H 2.803854 7.005390 4.399700 3.489749 0.000000 36 H 7.763246 9.346495 8.018286 5.252149 5.199634 37 H 9.097910 9.409831 9.050665 5.697518 6.828508 38 H 10.983878 10.346111 10.833159 7.058312 8.936544 39 H 9.378753 8.349666 9.753977 4.965077 8.038299 40 H 7.068459 7.169829 7.725711 2.692949 5.585119 41 H 3.358287 5.065743 5.002501 3.154100 4.414044 42 H 3.376724 6.948124 5.218355 6.904249 5.946840 43 H 2.129348 6.938557 3.783339 6.532513 4.530010 44 H 2.971426 5.153165 2.542294 3.533480 2.451456 45 H 4.131068 4.681263 3.705991 2.394667 3.255355 46 H 4.353227 7.438350 6.390427 2.554054 3.054014 47 H 4.500979 8.580175 6.691429 3.838812 2.508830 48 H 3.199621 7.596622 5.773570 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845170 10.139066 7.350628 5.424786 42 H 10.993526 12.213362 13.901187 11.568686 9.467835 43 H 9.609600 11.098053 13.062254 11.487155 9.183561 44 H 5.522789 6.718521 8.684812 7.984404 5.778437 45 H 4.826085 5.501525 7.205774 6.319724 4.273478 46 H 5.800390 6.802817 8.359022 6.286865 3.970155 47 H 5.429816 6.937260 8.818640 7.498665 5.131800 48 H 6.718286 8.072716 9.857303 7.990332 5.624779 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714968 0.000000 45 H 4.478134 7.181695 6.118548 1.767180 0.000000 46 H 3.372015 6.437112 6.187959 4.651481 4.331313 47 H 4.720724 6.816598 6.074778 4.767092 4.906075 48 H 3.316144 5.104179 4.705438 4.427652 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971647460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573141364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000010 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1363 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000082 0.000005407 0.000002052 2 9 0.000002806 0.000004155 0.000001931 3 9 -0.000002545 -0.000002211 -0.000001179 4 8 -0.000001049 -0.000001248 -0.000000589 5 7 0.000004579 -0.000001252 0.000000169 6 7 0.000004382 -0.000003557 -0.000000821 7 7 0.000007144 -0.000002904 -0.000000099 8 7 -0.000001439 0.000001204 0.000000277 9 7 -0.000003619 -0.000007187 -0.000003247 10 6 0.000005938 -0.000004490 -0.000000971 11 6 0.000006131 -0.000000837 0.000000524 12 6 0.000002973 0.000000544 0.000000577 13 6 0.000000308 0.000000770 0.000000316 14 6 -0.000001071 0.000003046 0.000001029 15 6 -0.000003828 0.000003285 0.000000757 16 6 -0.000000841 0.000002978 0.000001032 17 6 -0.000000300 0.000003787 0.000001399 18 6 -0.000001063 0.000001596 0.000000429 19 6 -0.000002972 -0.000005853 -0.000002433 20 6 -0.000001584 -0.000000295 -0.000000295 21 6 -0.000000907 -0.000000109 -0.000000190 22 6 -0.000001457 -0.000001855 -0.000000895 23 6 -0.000002671 -0.000003858 -0.000001841 24 6 -0.000003340 -0.000004069 -0.000002069 25 6 -0.000002842 -0.000002283 -0.000001262 26 6 0.000000169 0.000000882 0.000000347 27 6 -0.000001151 -0.000000765 -0.000000455 28 6 -0.000001244 -0.000000617 -0.000000378 29 6 0.000000020 0.000001077 0.000000396 30 6 0.000001390 0.000002692 0.000001189 31 6 0.000001409 0.000002565 0.000001171 32 1 0.000006290 -0.000006388 -0.000001603 33 1 0.000006531 0.000000871 0.000001204 34 1 -0.000001254 -0.000001132 -0.000000593 35 1 -0.000000103 0.000004576 0.000001712 36 1 0.000000079 0.000004573 0.000001739 37 1 0.000000093 0.000001408 0.000000543 38 1 -0.000000832 -0.000001752 -0.000000748 39 1 -0.000004261 -0.000005639 -0.000002694 40 1 -0.000003385 -0.000002437 -0.000001355 41 1 -0.000002158 -0.000002106 -0.000001084 42 1 -0.000000091 0.000001121 0.000000417 43 1 0.000002373 0.000004067 0.000001853 44 1 0.000003895 0.000002227 0.000001349 45 1 0.000002992 0.000000066 0.000000423 46 1 -0.000004810 0.000001716 0.000000013 47 1 -0.000004757 0.000004834 0.000001201 48 1 -0.000004009 0.000003396 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007187 RMS 0.000002681 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 0.000000030 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 76 DE= 5.00D-12 DEPred=-2.02D-12 R=-2.48D+00 Trust test=-2.48D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00234 0.00283 0.00345 0.00685 Eigenvalues --- 0.00844 0.01139 0.01365 0.01689 0.01780 Eigenvalues --- 0.01829 0.01900 0.01955 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02282 0.02290 Eigenvalues --- 0.02301 0.02312 0.02318 0.02328 0.02575 Eigenvalues --- 0.02591 0.02696 0.03465 0.03852 0.04740 Eigenvalues --- 0.04838 0.04986 0.05377 0.05459 0.05596 Eigenvalues --- 0.05698 0.05936 0.06037 0.06539 0.07006 Eigenvalues --- 0.07567 0.08283 0.08494 0.09619 0.12771 Eigenvalues --- 0.14961 0.15570 0.15828 0.15899 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16027 0.16083 0.16161 0.16598 0.17157 Eigenvalues --- 0.19218 0.19464 0.20818 0.22053 0.22266 Eigenvalues --- 0.22866 0.22910 0.23138 0.23639 0.24045 Eigenvalues --- 0.24335 0.24653 0.24879 0.24994 0.25040 Eigenvalues --- 0.25257 0.25656 0.25821 0.26548 0.26602 Eigenvalues --- 0.29548 0.30004 0.30559 0.31341 0.32581 Eigenvalues --- 0.33719 0.34184 0.34856 0.34962 0.35003 Eigenvalues --- 0.35080 0.35134 0.35377 0.35847 0.35950 Eigenvalues --- 0.35987 0.36005 0.36042 0.36072 0.36187 Eigenvalues --- 0.36400 0.36494 0.36630 0.37179 0.38536 Eigenvalues --- 0.39248 0.40384 0.41685 0.42425 0.42932 Eigenvalues --- 0.43266 0.43929 0.46103 0.46324 0.46874 Eigenvalues --- 0.47068 0.47336 0.47619 0.48056 0.48349 Eigenvalues --- 0.48839 0.49452 0.50599 0.52238 0.52854 Eigenvalues --- 0.53527 0.53760 0.54580 0.55809 0.60183 Eigenvalues --- 0.63576 0.67422 1.29272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.10125078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80536492D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 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-0.00000 1.85462 A3 1.91576 -0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.472762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902442 8.102867 6.706416 2 9 0 -1.699268 11.030195 3.033327 3 9 0 2.320440 9.171571 -0.074988 4 8 0 1.177586 8.315589 4.491138 5 7 0 1.079835 11.286281 4.981157 6 7 0 2.365010 11.070272 5.328338 7 7 0 2.159962 13.024002 4.212452 8 7 0 -0.480230 7.326212 6.511737 9 7 0 3.576362 4.014611 12.029195 10 6 0 2.968591 12.139603 4.846933 11 6 0 0.978591 12.447418 4.314630 12 6 0 0.046893 10.313630 5.240532 13 6 0 0.063552 9.133596 4.239014 14 6 0 -1.257824 8.318811 4.395542 15 6 0 -1.261719 7.089063 3.486853 16 6 0 -1.427504 7.895013 5.823997 17 6 0 -2.170446 7.374838 8.072028 18 6 0 -0.877061 7.027924 7.795428 19 6 0 2.820366 4.524960 11.313529 20 6 0 0.069202 6.385525 8.712604 21 6 0 -0.208781 6.272152 10.078872 22 6 0 0.686820 5.661151 10.934432 23 6 0 1.889662 5.153235 10.432872 24 6 0 2.180748 5.263816 9.070542 25 6 0 1.275245 5.874555 8.223251 26 6 0 0.192242 9.629925 2.811447 27 6 0 1.221025 9.172603 1.994430 28 6 0 1.316981 9.629093 0.693064 29 6 0 0.422675 10.534052 0.153062 30 6 0 -0.605845 11.000363 0.960024 31 6 0 -0.699042 10.542224 2.258832 32 1 0 4.029066 12.289101 4.964749 33 1 0 0.039449 12.822871 3.943809 34 1 0 0.993772 7.855455 5.327933 35 1 0 -2.085060 8.974368 4.124944 36 1 0 -2.727323 7.232082 8.981703 37 1 0 -1.126487 6.675072 10.482839 38 1 0 0.465398 5.580141 11.988539 39 1 0 3.109662 4.870358 8.684137 40 1 0 1.494069 5.954973 7.169067 41 1 0 1.937968 8.466336 2.381122 42 1 0 0.532963 10.865659 -0.868438 43 1 0 -1.330820 11.713269 0.596414 44 1 0 -0.907589 10.831365 5.208802 45 1 0 0.198788 9.920667 6.242960 46 1 0 -0.410922 6.452179 3.721428 47 1 0 -2.176944 6.517089 3.627388 48 1 0 -1.196975 7.386880 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647509 4.215518 4.784175 0.000000 5 N 5.382302 3.403386 5.619226 3.012421 0.000000 6 N 6.200859 4.667659 5.727389 3.114347 1.348655 7 N 7.487680 4.501029 5.766205 4.817870 2.185693 8 N 2.551119 5.225407 7.391485 2.794645 4.523121 9 N 9.328489 12.568864 13.216763 9.004157 10.429989 10 C 7.363555 5.129217 5.783997 4.237613 2.076915 11 C 6.297475 3.289558 5.639191 4.140382 1.342665 12 C 3.966720 2.904187 5.893052 2.415000 1.442322 13 C 3.993444 2.856275 4.868840 1.404911 2.493524 14 C 2.844563 3.066285 5.789371 2.437288 3.822757 15 C 3.753047 3.991198 5.464011 2.909153 5.033136 16 C 1.731274 4.206075 7.104556 2.956331 4.300910 17 C 1.711941 6.242768 9.474713 4.991704 5.951235 18 C 2.538429 6.274695 8.761431 4.098535 5.466549 19 C 8.171747 11.458923 12.310127 7.975751 9.425701 20 C 3.975516 7.546829 9.489567 4.772257 6.241993 21 C 4.688368 8.631352 10.858382 6.109045 7.265585 22 C 6.059777 9.846193 11.670436 6.985909 8.199880 23 C 6.749153 10.108034 11.258229 6.768437 8.245682 24 C 6.283958 9.206172 9.946395 5.593799 7.362415 25 C 4.971844 7.897066 8.990189 4.460588 6.311587 26 C 5.203822 2.363852 3.615359 2.349414 2.870362 27 C 6.352176 3.613594 2.343332 2.640059 3.661708 28 C 7.502886 4.066654 1.343935 4.021205 4.603287 29 C 7.740382 3.611749 2.347312 4.930555 4.930336 30 C 6.833071 2.344152 3.602621 4.780941 4.369528 31 C 5.530501 1.355880 4.054957 3.669173 3.336028 32 H 8.282740 6.174873 6.167442 4.913658 3.115106 33 H 6.210085 2.658158 5.889452 4.680867 2.125936 34 H 4.140280 4.753594 5.716972 0.972490 3.449381 35 H 2.844578 2.359425 6.089889 3.348574 4.011808 36 H 2.442512 7.132022 10.548231 6.048759 6.850938 37 H 4.410667 8.648144 11.383388 6.625747 7.509967 38 H 6.753319 10.704424 12.722745 8.012547 9.057647 39 H 7.106750 9.643705 9.790075 5.760536 7.680907 40 H 4.914957 7.284203 7.969047 3.583849 5.777662 41 H 6.501527 4.497581 2.583818 2.247904 3.930479 42 H 8.764328 4.498189 2.587387 5.970213 5.890140 43 H 7.268915 2.557516 4.499190 5.745016 5.021907 44 H 3.696889 2.323570 6.410423 3.345463 2.051493 45 H 3.624475 3.890426 6.706640 2.569669 2.057496 46 H 4.224050 4.805367 5.410009 2.566731 5.213234 47 H 3.538566 4.577030 6.401588 3.903017 5.931651 48 H 4.648396 3.725031 4.678880 3.271166 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849104 6.687461 0.000000 9 N 9.805673 12.011527 7.606903 0.000000 10 C 1.318912 1.355953 6.150989 10.861389 0.000000 11 C 2.201429 1.318532 5.760398 11.720715 2.082834 12 C 2.440058 3.587216 3.289147 9.910637 3.467768 13 C 3.199070 4.419378 2.954252 9.961464 4.224322 14 C 4.643875 5.818385 2.463369 10.008404 5.715312 15 C 5.691596 6.888969 3.133192 10.287414 6.727057 16 C 4.971027 6.463243 1.301480 8.865702 6.188445 17 C 6.461767 8.097025 2.300805 7.744423 7.714527 18 C 5.739175 7.616703 1.376340 6.843816 7.043573 19 C 8.880933 11.094824 6.465149 1.159381 9.991076 20 C 6.218589 8.288064 2.455724 5.377841 7.513939 21 C 7.225921 9.252746 3.729501 4.819497 8.479143 22 C 7.968890 10.078032 4.867716 3.501293 9.177933 23 C 7.829020 10.035719 5.070849 2.586439 9.009780 24 C 6.910353 9.155433 4.228683 3.501697 8.107775 25 C 6.046783 8.245229 2.849259 4.820762 7.315583 26 C 3.623571 4.165873 4.410381 11.311539 4.260259 27 C 4.003098 4.542521 5.168123 11.526015 4.471448 28 C 4.965997 4.962067 6.510774 12.850489 5.126900 29 C 5.553708 5.069188 7.179013 13.910118 5.576012 30 C 5.283278 4.724731 6.658579 13.741111 5.402085 31 C 4.369110 4.260254 5.336461 12.503952 4.764601 32 H 2.094475 2.144663 6.881656 10.889377 1.077422 33 H 3.224400 2.146904 6.089136 12.468707 3.140440 34 H 3.495045 5.414626 1.963205 8.144247 4.741855 35 H 5.064000 5.867487 3.314918 10.914581 6.006611 36 H 7.349193 8.954197 3.340512 7.705568 8.580415 37 H 7.620841 9.509332 4.075694 5.620147 8.854050 38 H 8.837893 10.897254 5.825662 3.482905 10.014742 39 H 7.089064 9.347716 4.861878 3.484182 8.221068 40 H 5.505734 7.691303 2.492034 5.632211 6.768764 41 H 3.955873 4.916846 4.920320 10.751163 4.542609 42 H 6.465160 5.755086 8.247498 14.918045 6.341978 43 H 6.038519 5.194161 7.413556 14.630730 6.060826 44 H 3.283484 3.900030 3.763824 10.634459 4.106971 45 H 2.617374 4.195218 2.695274 8.931406 3.813709 46 H 5.622698 7.073853 2.924818 9.532007 6.710786 47 H 6.652372 7.841617 3.442817 10.485861 7.718580 48 H 5.881053 6.795668 4.132941 11.228254 6.761998 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438667 1.547836 0.000000 14 C 4.696115 2.528952 1.560260 0.000000 15 C 5.866530 3.896882 2.549942 1.529056 0.000000 16 C 5.365806 2.892056 2.503898 1.499627 2.477758 17 C 7.054470 4.644401 4.772418 3.903910 4.683085 18 C 6.703008 4.263455 4.238712 3.656582 4.326144 19 C 10.730427 8.836410 8.881909 8.881637 9.192111 20 C 7.544250 5.242689 5.250231 4.912801 5.438271 21 C 8.530549 6.309394 6.508915 6.131032 6.725381 22 C 9.484742 7.380756 7.568022 7.321330 7.829570 23 C 9.563893 7.548898 7.585633 7.508455 7.869296 24 C 8.698737 6.687520 6.542276 6.558383 6.808795 25 C 7.652963 5.487335 5.288070 5.200210 5.508601 26 C 3.288795 2.527654 1.516856 2.516161 3.004356 27 C 4.020760 3.635616 2.525752 3.555136 3.568261 28 C 4.601434 4.770867 3.793463 4.696254 4.572385 29 C 4.613964 5.106089 4.334196 5.072475 5.081269 30 C 3.982183 4.384109 3.832060 4.406652 4.702478 31 C 3.266577 3.082079 2.546941 3.133901 3.707959 32 H 3.122998 4.453790 5.119493 6.636144 7.564191 33 H 1.077247 2.824506 3.701146 4.708879 5.897322 34 H 4.702461 2.635686 1.919557 2.480673 3.010677 35 H 4.635085 2.753795 2.157522 1.089632 2.153933 36 H 7.919287 5.584673 5.822185 4.936931 5.688746 37 H 8.706212 6.488274 6.815121 6.306688 7.009529 38 H 10.310759 8.253282 8.534850 8.253691 8.805592 39 H 9.002549 7.132193 6.871179 7.025582 7.144466 40 H 7.110933 4.981109 4.553595 4.566517 4.737006 41 H 4.528562 3.894212 2.722211 3.780574 3.654794 42 H 5.437346 6.153090 5.413544 6.115786 6.037559 43 H 4.438185 5.042313 4.676272 5.095198 5.453686 44 H 2.639858 1.086321 2.183122 2.664016 4.134651 45 H 3.272770 1.087361 2.157213 2.846158 4.212742 46 H 6.182679 4.174694 2.771825 2.157773 1.088349 47 H 6.752666 4.686300 3.498573 2.163572 1.088366 48 H 5.818019 4.236221 2.805291 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714120 3.015207 2.496379 3.708475 1.398863 22 C 5.964650 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521117 4.938252 3.753423 2.446632 2.417638 25 C 4.140473 3.761184 2.479055 3.709262 1.398247 26 C 3.835226 6.192045 5.723101 10.259293 6.735349 27 C 4.828305 7.188271 6.530941 10.535848 7.363991 28 C 6.071713 8.467167 7.875498 11.878830 8.740177 29 C 6.522821 8.911506 8.508114 12.900160 9.518454 30 C 5.828941 8.134679 7.910535 12.683249 9.047370 31 C 4.499865 6.781638 6.560174 11.427215 7.714889 32 H 7.058362 8.499360 7.730641 10.101972 8.036115 33 H 5.474564 7.183794 7.018288 11.441223 8.011349 34 H 2.471887 4.215843 3.205207 7.089146 3.804145 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825316 2.718737 2.721929 4.570632 2.155747 38 H 6.851517 5.050512 4.634701 2.667381 3.396670 39 H 6.157500 5.875937 4.619400 2.667713 3.397195 40 H 3.756135 4.032372 2.676902 4.580455 2.144324 41 H 4.848319 7.103298 6.269619 9.803110 6.921685 42 H 7.580030 9.971268 9.580133 13.922535 10.586927 43 H 6.474261 8.683994 8.601404 13.555835 9.809049 44 H 3.044822 4.662666 4.599753 9.536041 5.744235 45 H 2.631279 3.929377 3.454789 7.854743 4.314297 46 H 2.745178 4.782776 4.140802 8.473216 5.014658 47 H 2.699152 4.526654 4.395816 9.381815 5.560746 48 H 3.427843 5.713706 5.375104 10.150660 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054207 9.000450 7.886275 6.675576 27 C 8.707191 9.619736 9.370683 8.140703 7.048282 28 C 10.084166 11.001240 10.734297 9.485983 8.414393 29 C 10.820547 11.834394 11.695287 10.506553 9.357656 30 C 10.279447 11.387141 11.408387 10.317634 9.086631 31 C 8.923391 10.050449 10.127069 9.085933 7.826828 32 H 8.961991 9.525621 9.241104 8.344366 7.703750 33 H 8.978449 10.028865 10.215407 9.381250 8.253478 34 H 5.150185 6.028434 5.845084 4.704532 3.519383 35 H 6.802328 8.064109 8.377913 7.511608 6.139757 36 H 2.910035 4.235251 5.267262 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287239 9.088099 8.706874 7.420473 6.425496 42 H 11.895129 12.900322 12.735463 11.527322 10.398120 43 H 10.990075 12.147988 12.254038 11.213268 9.952426 44 H 6.707633 7.877569 8.207111 7.446372 6.198518 45 H 5.309614 6.355436 6.568320 5.797383 4.631558 46 H 6.363204 7.338814 7.212726 6.061516 4.841819 47 H 6.749467 7.894724 8.044376 7.084356 5.783806 48 H 7.780932 8.868505 8.852828 7.736644 6.467096 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140929 5.140083 5.716497 6.264071 6.259478 33 H 3.391238 4.303563 4.732826 4.444696 3.555406 34 H 3.181807 3.591486 4.973154 5.854940 5.614967 35 H 2.709453 3.938094 4.876510 4.949464 4.038496 36 H 7.235024 8.256941 9.529092 9.938330 9.113064 37 H 8.325891 9.154319 10.513632 11.135345 10.472020 38 H 10.034660 10.647018 12.029421 12.830494 12.335093 39 H 8.102673 8.174867 9.471880 10.586622 10.537735 40 H 5.847125 6.099555 7.447760 8.446311 8.271505 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196984 5.175524 5.236268 4.262830 45 H 3.443814 4.433348 5.668925 6.124804 5.451843 46 H 3.360050 3.611991 4.716929 5.485417 5.324408 47 H 3.996066 4.611345 5.522892 5.913117 5.448204 48 H 2.664161 3.039035 3.795500 4.215045 3.950009 31 32 33 34 35 31 C 0.000000 32 H 5.720890 0.000000 33 H 2.930166 4.152622 0.000000 34 H 4.416303 5.385362 5.244212 0.000000 35 H 2.803853 7.005374 4.399696 3.489751 0.000000 36 H 7.763244 9.346559 8.018249 5.252160 5.199632 37 H 9.097904 9.409908 9.050621 5.697531 6.828503 38 H 10.983870 10.346183 10.833109 7.058322 8.936540 39 H 9.378744 8.349665 9.753942 4.965068 8.038301 40 H 7.068452 7.169826 7.725686 2.692935 5.585122 41 H 3.358287 5.065704 5.002576 3.154105 4.414042 42 H 3.376724 6.948021 5.218425 6.904251 5.946839 43 H 2.129348 6.938466 3.783373 6.532513 4.530009 44 H 2.971434 5.153166 2.542280 3.533469 2.451453 45 H 4.131067 4.681275 3.705978 2.394656 3.255370 46 H 4.353236 7.438346 6.390462 2.554057 3.054014 47 H 4.500983 8.580164 6.691442 3.838817 2.508829 48 H 3.199630 7.596590 5.773608 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264143 0.000000 38 H 4.686517 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176552 8.845187 10.139085 7.350641 5.424795 42 H 10.993527 12.213365 13.901192 11.568695 9.467842 43 H 9.609596 11.098044 13.062242 11.487148 9.183557 44 H 5.522776 6.718493 8.684773 7.984351 5.778390 45 H 4.826109 5.501528 7.205757 6.319664 4.273424 46 H 5.800384 6.802822 8.359038 6.286903 3.970191 47 H 5.429809 6.937263 8.818656 7.498709 5.131842 48 H 6.718282 8.072718 9.857313 7.990361 5.624805 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245735 4.714976 0.000000 45 H 4.478127 7.181689 6.118546 1.767180 0.000000 46 H 3.372021 6.437126 6.187971 4.651475 4.331313 47 H 4.720725 6.816605 6.074785 4.767085 4.906084 48 H 3.316139 5.104189 4.705451 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389282 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5976817977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5578311771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000027 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000099 0.000005401 0.000002093 2 9 0.000002795 0.000004112 0.000001947 3 9 -0.000002579 -0.000002202 -0.000001136 4 8 -0.000000914 -0.000001298 -0.000000634 5 7 0.000004376 -0.000001228 0.000000203 6 7 0.000004364 -0.000003508 -0.000000736 7 7 0.000007154 -0.000003016 -0.000000282 8 7 -0.000001337 0.000001179 0.000000218 9 7 -0.000003513 -0.000007281 -0.000003182 10 6 0.000005983 -0.000004366 -0.000000850 11 6 0.000006150 -0.000000943 0.000000412 12 6 0.000003073 0.000000669 0.000000636 13 6 0.000000110 0.000000814 0.000000366 14 6 -0.000001040 0.000003051 0.000000956 15 6 -0.000003855 0.000003232 0.000000687 16 6 -0.000000903 0.000003088 0.000001026 17 6 -0.000000269 0.000003864 0.000001438 18 6 -0.000001127 0.000001568 0.000000477 19 6 -0.000003246 -0.000005651 -0.000002646 20 6 -0.000001604 -0.000000290 -0.000000330 21 6 -0.000000886 -0.000000115 -0.000000126 22 6 -0.000001414 -0.000001895 -0.000000866 23 6 -0.000002574 -0.000003921 -0.000001811 24 6 -0.000003327 -0.000004085 -0.000001993 25 6 -0.000002815 -0.000002301 -0.000001234 26 6 0.000000217 0.000000806 0.000000346 27 6 -0.000001210 -0.000000742 -0.000000399 28 6 -0.000001171 -0.000000625 -0.000000522 29 6 -0.000000022 0.000001059 0.000000467 30 6 0.000001313 0.000002713 0.000001243 31 6 0.000001448 0.000002561 0.000001102 32 1 0.000006299 -0.000006409 -0.000001554 33 1 0.000006583 0.000000901 0.000001190 34 1 -0.000001290 -0.000001119 -0.000000615 35 1 -0.000000065 0.000004548 0.000001725 36 1 0.000000068 0.000004547 0.000001727 37 1 0.000000098 0.000001395 0.000000537 38 1 -0.000000836 -0.000001751 -0.000000788 39 1 -0.000004287 -0.000005634 -0.000002693 40 1 -0.000003384 -0.000002439 -0.000001379 41 1 -0.000002133 -0.000002121 -0.000001052 42 1 -0.000000081 0.000001117 0.000000401 43 1 0.000002383 0.000004057 0.000001842 44 1 0.000003956 0.000002263 0.000001408 45 1 0.000002962 0.000000016 0.000000389 46 1 -0.000004799 0.000001716 0.000000014 47 1 -0.000004746 0.000004871 0.000001219 48 1 -0.000004005 0.000003390 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007281 RMS 0.000002682 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 0.000000043 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 77 DE= 3.77D-11 DEPred=-1.47D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00234 0.00287 0.00343 0.00681 Eigenvalues --- 0.00847 0.01135 0.01362 0.01688 0.01775 Eigenvalues --- 0.01823 0.01892 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02282 0.02290 Eigenvalues --- 0.02301 0.02312 0.02318 0.02328 0.02567 Eigenvalues --- 0.02590 0.02686 0.03469 0.03834 0.04740 Eigenvalues --- 0.04837 0.04971 0.05372 0.05452 0.05594 Eigenvalues --- 0.05697 0.05915 0.06005 0.06534 0.06907 Eigenvalues --- 0.07559 0.08276 0.08460 0.09616 0.12761 Eigenvalues --- 0.14932 0.15530 0.15830 0.15897 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16016 Eigenvalues --- 0.16025 0.16082 0.16162 0.16596 0.17163 Eigenvalues --- 0.19185 0.19468 0.20815 0.22051 0.22243 Eigenvalues --- 0.22851 0.22885 0.23143 0.23642 0.24038 Eigenvalues --- 0.24327 0.24640 0.24874 0.24992 0.25031 Eigenvalues --- 0.25250 0.25658 0.25825 0.26534 0.26616 Eigenvalues --- 0.29514 0.30013 0.30533 0.31296 0.32582 Eigenvalues --- 0.33726 0.34209 0.34849 0.34958 0.35003 Eigenvalues --- 0.35076 0.35133 0.35374 0.35847 0.35949 Eigenvalues --- 0.35987 0.36006 0.36041 0.36070 0.36180 Eigenvalues --- 0.36400 0.36493 0.36629 0.37180 0.38512 Eigenvalues --- 0.39239 0.40437 0.41637 0.42434 0.42921 Eigenvalues --- 0.43248 0.43904 0.46103 0.46322 0.46868 Eigenvalues --- 0.47059 0.47334 0.47618 0.48053 0.48344 Eigenvalues --- 0.48838 0.49448 0.50589 0.52212 0.52814 Eigenvalues --- 0.53453 0.53753 0.54573 0.55784 0.60173 Eigenvalues --- 0.63522 0.67412 1.29232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.33271730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17202489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 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-0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000031 0.000004 NO Predicted change in Energy=-2.263642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102890 6.706430 2 9 0 -1.699288 11.030185 3.033303 3 9 0 2.320447 9.171560 -0.074977 4 8 0 1.177586 8.315620 4.491153 5 7 0 1.079824 11.286297 4.981163 6 7 0 2.364983 11.070302 5.328413 7 7 0 2.159988 13.023988 4.212443 8 7 0 -0.480228 7.326219 6.511740 9 7 0 3.576363 4.014570 12.029167 10 6 0 2.968587 12.139614 4.846997 11 6 0 0.978613 12.447409 4.314587 12 6 0 0.046872 10.313655 5.240525 13 6 0 0.063544 9.133613 4.239017 14 6 0 -1.257825 8.318818 4.395547 15 6 0 -1.261709 7.089065 3.486863 16 6 0 -1.427502 7.895025 5.824004 17 6 0 -2.170437 7.374859 8.072039 18 6 0 -0.877055 7.027935 7.795433 19 6 0 2.820369 4.524930 11.313507 20 6 0 0.069208 6.385527 8.712603 21 6 0 -0.208770 6.272151 10.078873 22 6 0 0.686830 5.661140 10.934425 23 6 0 1.889665 5.153216 10.432858 24 6 0 2.180746 5.263800 9.070527 25 6 0 1.275244 5.874550 8.223242 26 6 0 0.192235 9.629929 2.811445 27 6 0 1.221025 9.172607 1.994437 28 6 0 1.316981 9.629082 0.693066 29 6 0 0.422669 10.534026 0.153050 30 6 0 -0.605858 11.000337 0.960004 31 6 0 -0.699056 10.542213 2.258816 32 1 0 4.029057 12.289116 4.964858 33 1 0 0.039488 12.822848 3.943708 34 1 0 0.993770 7.855484 5.327947 35 1 0 -2.085066 8.974367 4.124945 36 1 0 -2.727311 7.232106 8.981717 37 1 0 -1.126471 6.675077 10.482845 38 1 0 0.465413 5.580127 11.988534 39 1 0 3.109655 4.870336 8.684116 40 1 0 1.494063 5.954970 7.169057 41 1 0 1.937973 8.466350 2.381140 42 1 0 0.532957 10.865622 -0.868453 43 1 0 -1.330839 11.713232 0.596383 44 1 0 -0.907608 10.831394 5.208774 45 1 0 0.198747 9.920699 6.242959 46 1 0 -0.410905 6.452191 3.721442 47 1 0 -2.176928 6.517084 3.627403 48 1 0 -1.196968 7.386878 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647503 4.215518 4.784173 0.000000 5 N 5.382287 3.403413 5.619237 3.012406 0.000000 6 N 6.200819 4.667702 5.727463 3.114351 1.348655 7 N 7.487677 4.501071 5.766188 4.817833 2.185693 8 N 2.551119 5.225418 7.391475 2.794644 4.523123 9 N 9.328490 12.568887 13.216739 9.004155 10.430009 10 C 7.363527 5.129267 5.784052 4.237598 2.076915 11 C 6.297483 3.289584 5.639147 4.140343 1.342665 12 C 3.966707 2.904190 5.893055 2.414999 1.442322 13 C 3.993438 2.856276 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437289 3.822759 15 C 3.753056 3.991192 5.464003 2.909157 5.033137 16 C 1.731274 4.206080 7.104551 2.956329 4.300906 17 C 1.711941 6.242776 9.474706 4.991697 5.951223 18 C 2.538429 6.274707 8.761421 4.098530 5.466547 19 C 8.171747 11.458945 12.310104 7.975750 9.425718 20 C 3.975516 7.546845 9.489553 4.772253 6.241997 21 C 4.688369 8.631372 10.858369 6.109039 7.265588 22 C 6.059779 9.846214 11.670420 6.985905 8.199888 23 C 6.749153 10.108054 11.258208 6.768435 8.245696 24 C 6.283957 9.206189 9.946373 5.593800 7.362431 25 C 4.971843 7.897081 8.990171 4.460589 6.311598 26 C 5.203819 2.363852 3.615359 2.349413 2.870374 27 C 6.352173 3.613594 2.343332 2.640058 3.661715 28 C 7.502885 4.066654 1.343935 4.021204 4.603301 29 C 7.740382 3.611749 2.347312 4.930554 4.930359 30 C 6.833072 2.344152 3.602621 4.780941 4.369556 31 C 5.530501 1.355880 4.054957 3.669173 3.336053 32 H 8.282701 6.174929 6.167532 4.913649 3.115106 33 H 6.210116 2.658161 5.889356 4.680819 2.125935 34 H 4.140271 4.753596 5.716967 0.972490 3.449369 35 H 2.844579 2.359426 6.089891 3.348575 4.011815 36 H 2.442512 7.132030 10.548225 6.048751 6.850925 37 H 4.410670 8.648165 11.383377 6.625740 7.509966 38 H 6.753321 10.704448 12.722729 8.012542 9.057655 39 H 7.106749 9.643721 9.790051 5.760539 7.680926 40 H 4.914955 7.284213 7.969028 3.583853 5.777675 41 H 6.501522 4.497581 2.583818 2.247902 3.930476 42 H 8.764328 4.498188 2.587387 5.970212 5.890165 43 H 7.268917 2.557516 4.499190 5.745015 5.021939 44 H 3.696896 2.323564 6.410415 3.345464 2.051494 45 H 3.624440 3.890422 6.706649 2.569675 2.057494 46 H 4.224060 4.805360 5.409994 2.566735 5.213228 47 H 3.538580 4.577027 6.401581 3.903020 5.931652 48 H 4.648404 3.725022 4.678875 3.271174 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849087 6.687457 0.000000 9 N 9.805656 12.011532 7.606902 0.000000 10 C 1.318912 1.355953 6.150972 10.861367 0.000000 11 C 2.201429 1.318532 5.760406 11.720743 2.082834 12 C 2.440057 3.587216 3.289163 9.910673 3.467768 13 C 3.199088 4.419366 2.954256 9.961472 4.224329 14 C 4.643882 5.818385 2.463368 10.008401 5.715317 15 C 5.691611 6.888961 3.133183 10.287391 6.727065 16 C 4.971010 6.463241 1.301480 8.865701 6.188431 17 C 6.461719 8.097020 2.300805 7.744424 7.714490 18 C 5.739140 7.616699 1.376340 6.843815 7.043543 19 C 8.880913 11.094828 6.465147 1.159381 9.991053 20 C 6.218556 8.288062 2.455724 5.377841 7.513909 21 C 7.225878 9.252746 3.729502 4.819498 8.479106 22 C 7.968852 10.078034 4.867716 3.501293 9.177899 23 C 7.828996 10.035720 5.070848 2.586439 9.009754 24 C 6.910341 9.155431 4.228681 3.501696 8.107756 25 C 6.046768 8.245226 2.849257 4.820761 7.315563 26 C 3.623622 4.165871 4.410382 11.311541 4.260296 27 C 4.003159 4.542503 5.168118 11.526004 4.471488 28 C 4.966071 4.962062 6.510768 12.850476 5.126959 29 C 5.553788 5.069207 7.179010 13.910113 5.576087 30 C 5.283350 4.724767 6.658581 13.741117 5.402159 31 C 4.369169 4.260281 5.336465 12.503962 4.764659 32 H 2.094474 2.144663 6.881631 10.889330 1.077422 33 H 3.224400 2.146904 6.089156 12.468756 3.140440 34 H 3.495036 5.414596 1.963201 8.144247 4.741833 35 H 5.064012 5.867501 3.314919 10.914582 6.006626 36 H 7.349138 8.954193 3.340512 7.705569 8.580373 37 H 7.620789 9.509334 4.075695 5.620148 8.854007 38 H 8.837849 10.897258 5.825662 3.482906 10.014704 39 H 7.089066 9.347714 4.861876 3.484181 8.221057 40 H 5.505733 7.691297 2.492031 5.632210 6.768752 41 H 3.955922 4.916810 4.920311 10.751144 4.542629 42 H 6.465243 5.755109 8.247494 14.918037 6.342060 43 H 6.038590 5.194213 7.413560 14.630741 6.060907 44 H 3.283480 3.900037 3.763857 10.634512 4.106971 45 H 2.617357 4.195219 2.695288 8.931453 3.813700 46 H 5.622708 7.073831 2.924807 9.531978 6.710783 47 H 6.652382 7.841614 3.442803 10.485827 7.718587 48 H 5.881085 6.795664 4.132934 11.228231 6.762021 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438648 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866516 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477758 17 C 7.054483 4.644400 4.772415 3.903911 4.683087 18 C 6.703021 4.263467 4.238714 3.656582 4.326137 19 C 10.730453 8.836444 8.881917 8.881634 9.192089 20 C 7.544267 5.242710 5.250236 4.912800 5.438259 21 C 8.530573 6.309414 6.508919 6.131032 6.725371 22 C 9.484769 7.380782 7.568028 7.321330 7.829556 23 C 9.563917 7.548929 7.585640 7.508452 7.869276 24 C 8.698754 6.687553 6.542284 6.558379 6.808772 25 C 7.652977 5.487363 5.288077 5.200206 5.508581 26 C 3.288771 2.527655 1.516856 2.516161 3.004352 27 C 4.020719 3.635618 2.525752 3.555135 3.568256 28 C 4.601399 4.770870 3.793463 4.696252 4.572377 29 C 4.613946 5.106093 4.334196 5.072473 5.081259 30 C 3.982184 4.384114 3.832061 4.406650 4.702468 31 C 3.266578 3.082083 2.546941 3.133899 3.707952 32 H 3.122998 4.453789 5.119505 6.636151 7.564205 33 H 1.077247 2.824506 3.701113 4.708871 5.897295 34 H 4.702436 2.635691 1.919558 2.480671 3.010676 35 H 4.635095 2.753792 2.157521 1.089632 2.153933 36 H 7.919303 5.584671 5.822182 4.936931 5.688749 37 H 8.706239 6.488289 6.815124 6.306690 7.009524 38 H 10.310790 8.253307 8.534856 8.253691 8.805580 39 H 9.002564 7.132228 6.871188 7.025577 7.144439 40 H 7.110939 4.981138 4.553602 4.566511 4.736982 41 H 4.528511 3.894212 2.722211 3.780572 3.654792 42 H 5.437330 6.153094 5.413544 6.115783 6.037548 43 H 4.438200 5.042317 4.676273 5.095196 5.453675 44 H 2.639868 1.086321 2.183123 2.664025 4.134657 45 H 3.272777 1.087361 2.157213 2.846148 4.212736 46 H 6.182654 4.174695 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818002 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598284 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140471 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192044 5.723101 10.259296 6.735350 27 C 4.828302 7.188266 6.530935 10.535838 7.363984 28 C 6.071710 8.467163 7.875492 11.878818 8.740169 29 C 6.522819 8.911505 8.508112 12.900155 9.518451 30 C 5.828942 8.134682 7.910538 12.683255 9.047374 31 C 4.499867 6.781641 6.560179 11.427225 7.714896 32 H 7.058343 8.499307 7.730596 10.101924 8.036066 33 H 5.474579 7.183834 7.018322 11.441271 8.011388 34 H 2.471881 4.215833 3.205201 7.089146 3.804141 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718739 2.721930 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848314 7.103290 6.269609 9.803092 6.921671 42 H 7.580028 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.684000 8.601410 13.555846 9.809057 44 H 3.044842 4.662688 4.599786 9.536093 5.744277 45 H 2.631268 3.929360 3.454795 7.854788 4.314321 46 H 2.745179 4.782778 4.140795 8.473189 5.014643 47 H 2.699151 4.526656 4.395806 9.381783 5.560727 48 H 3.427843 5.713708 5.375099 10.150639 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015671 9.054210 9.000453 7.886276 6.675577 27 C 8.707185 9.619728 9.370674 8.140693 7.048272 28 C 10.084159 11.001232 10.734285 9.485970 8.414381 29 C 10.820547 11.834393 11.695282 10.506545 9.357649 30 C 10.279455 11.387149 11.408393 10.317635 9.086632 31 C 8.923401 10.050460 10.127078 9.085939 7.826833 32 H 8.961930 9.525560 9.241054 8.344330 7.703714 33 H 8.978502 10.028920 10.215452 9.381282 8.253505 34 H 5.150179 6.028429 5.845083 4.704534 3.519384 35 H 6.802332 8.064113 8.377915 7.511607 6.139755 36 H 2.910036 4.235253 5.267263 5.288774 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088084 8.706857 7.420456 6.425481 42 H 11.895128 12.900320 12.735457 11.527313 10.398111 43 H 10.990087 12.148001 12.254048 11.213274 9.952430 44 H 6.707677 7.877617 8.207161 7.446419 6.198561 45 H 5.309633 6.355465 6.568360 5.797428 4.631597 46 H 6.363191 7.338796 7.212702 6.061488 4.841795 47 H 6.749452 7.894703 8.044348 7.084323 5.783777 48 H 7.780924 8.868493 8.852810 7.736623 6.467078 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140979 5.140143 5.716585 6.264174 6.259572 33 H 3.391177 4.303481 4.732737 4.444617 3.555349 34 H 3.181806 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235023 8.256936 9.529088 9.938330 9.113068 37 H 8.325894 9.154314 10.513628 11.135348 10.472030 38 H 10.034663 10.647011 12.029413 12.830495 12.335103 39 H 8.102674 8.174856 9.471865 10.586612 10.537735 40 H 5.847124 6.099544 7.447746 8.446301 8.271502 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175516 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360043 3.611980 4.716914 5.485402 5.324395 47 H 3.996064 4.611341 5.522886 5.913108 5.448196 48 H 2.664158 3.039034 3.795494 4.215034 3.949995 31 32 33 34 35 31 C 0.000000 32 H 5.720960 0.000000 33 H 2.930120 4.152623 0.000000 34 H 4.416303 5.385341 5.244185 0.000000 35 H 2.803854 7.005392 4.399702 3.489749 0.000000 36 H 7.763248 9.346497 8.018298 5.252150 5.199633 37 H 9.097916 9.409840 9.050682 5.697522 6.828509 38 H 10.983882 10.346116 10.833172 7.058316 8.936545 39 H 9.378749 8.349640 9.753965 4.965073 8.038298 40 H 7.068454 7.169805 7.725698 2.692942 5.585118 41 H 3.358287 5.065745 5.002493 3.154100 4.414044 42 H 3.376724 6.948135 5.218347 6.904249 5.946840 43 H 2.129348 6.938566 3.783336 6.532513 4.530010 44 H 2.971426 5.153165 2.542296 3.533480 2.451457 45 H 4.131068 4.681262 3.705993 2.394666 3.255354 46 H 4.353226 7.438349 6.390424 2.554055 3.054014 47 H 4.500978 8.580174 6.691428 3.838814 2.508830 48 H 3.199620 7.596623 5.773567 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845174 10.139070 7.350624 5.424781 42 H 10.993527 12.213367 13.901191 11.568682 9.467830 43 H 9.609602 11.098059 13.062258 11.487151 9.183556 44 H 5.522797 6.718534 8.684821 7.984398 5.778429 45 H 4.826090 5.501536 7.205783 6.319716 4.273466 46 H 5.800388 6.802815 8.359021 6.286871 3.970162 47 H 5.429812 6.937255 8.818637 7.498672 5.131809 48 H 6.718284 8.072714 9.857302 7.990336 5.624784 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714967 0.000000 45 H 4.478134 7.181696 6.118548 1.767179 0.000000 46 H 3.372013 6.437109 6.187958 4.651482 4.331313 47 H 4.720723 6.816596 6.074776 4.767093 4.906074 48 H 3.316143 5.104176 4.705436 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5970783153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572277072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000032 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3263. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2600 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3263. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1098 588. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000111 0.000005403 0.000002013 2 9 0.000002789 0.000004185 0.000001926 3 9 -0.000002536 -0.000002209 -0.000001193 4 8 -0.000001079 -0.000001178 -0.000000569 5 7 0.000004795 -0.000001067 0.000000087 6 7 0.000004436 -0.000003608 -0.000000759 7 7 0.000006871 -0.000002802 -0.000000076 8 7 -0.000001445 0.000001197 0.000000319 9 7 -0.000003620 -0.000007179 -0.000003236 10 6 0.000005938 -0.000004723 -0.000000944 11 6 0.000006119 -0.000000810 0.000000485 12 6 0.000002990 0.000000468 0.000000598 13 6 0.000000377 0.000000662 0.000000259 14 6 -0.000001063 0.000003087 0.000001084 15 6 -0.000003842 0.000003293 0.000000763 16 6 -0.000000924 0.000002965 0.000001029 17 6 -0.000000309 0.000003768 0.000001377 18 6 -0.000001020 0.000001595 0.000000420 19 6 -0.000003026 -0.000005817 -0.000002503 20 6 -0.000001592 -0.000000290 -0.000000282 21 6 -0.000000895 -0.000000118 -0.000000199 22 6 -0.000001405 -0.000001879 -0.000000927 23 6 -0.000002665 -0.000003865 -0.000001854 24 6 -0.000003342 -0.000004084 -0.000001996 25 6 -0.000002817 -0.000002294 -0.000001240 26 6 0.000000209 0.000000887 0.000000323 27 6 -0.000001144 -0.000000769 -0.000000451 28 6 -0.000001228 -0.000000661 -0.000000295 29 6 0.000000023 0.000001103 0.000000351 30 6 0.000001369 0.000002712 0.000001178 31 6 0.000001387 0.000002572 0.000001187 32 1 0.000006328 -0.000006364 -0.000001604 33 1 0.000006575 0.000000845 0.000001210 34 1 -0.000001259 -0.000001153 -0.000000581 35 1 -0.000000113 0.000004580 0.000001705 36 1 0.000000073 0.000004589 0.000001758 37 1 0.000000086 0.000001409 0.000000546 38 1 -0.000000833 -0.000001752 -0.000000746 39 1 -0.000004279 -0.000005625 -0.000002687 40 1 -0.000003381 -0.000002432 -0.000001358 41 1 -0.000002180 -0.000002082 -0.000001106 42 1 -0.000000094 0.000001125 0.000000406 43 1 0.000002377 0.000004062 0.000001853 44 1 0.000003817 0.000002235 0.000001325 45 1 0.000002990 0.000000082 0.000000436 46 1 -0.000004801 0.000001713 0.000000018 47 1 -0.000004755 0.000004828 0.000001199 48 1 -0.000004014 0.000003398 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007179 RMS 0.000002681 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 0.000000043 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 78 DE= -2.05D-11 DEPred=-2.26D-11 R= 9.04D-01 Trust test= 9.04D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00235 0.00293 0.00351 0.00690 Eigenvalues --- 0.00846 0.01141 0.01368 0.01690 0.01778 Eigenvalues --- 0.01832 0.01902 0.01958 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02243 Eigenvalues --- 0.02252 0.02258 0.02274 0.02282 0.02290 Eigenvalues --- 0.02301 0.02312 0.02318 0.02329 0.02573 Eigenvalues --- 0.02592 0.02700 0.03469 0.03854 0.04741 Eigenvalues --- 0.04841 0.04988 0.05380 0.05460 0.05596 Eigenvalues --- 0.05698 0.05945 0.06042 0.06538 0.07032 Eigenvalues --- 0.07559 0.08287 0.08500 0.09622 0.12771 Eigenvalues --- 0.14936 0.15576 0.15831 0.15900 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16025 0.16082 0.16163 0.16601 0.17160 Eigenvalues --- 0.19224 0.19463 0.20867 0.22052 0.22277 Eigenvalues --- 0.22867 0.22919 0.23146 0.23645 0.24048 Eigenvalues --- 0.24338 0.24659 0.24887 0.24996 0.25049 Eigenvalues --- 0.25266 0.25657 0.25822 0.26543 0.26615 Eigenvalues --- 0.29547 0.30002 0.30562 0.31347 0.32584 Eigenvalues --- 0.33726 0.34178 0.34866 0.34963 0.35002 Eigenvalues --- 0.35079 0.35135 0.35379 0.35847 0.35950 Eigenvalues --- 0.35988 0.36006 0.36042 0.36070 0.36190 Eigenvalues --- 0.36401 0.36494 0.36633 0.37192 0.38545 Eigenvalues --- 0.39272 0.40388 0.41661 0.42429 0.42931 Eigenvalues --- 0.43268 0.43906 0.46104 0.46314 0.46862 Eigenvalues --- 0.47034 0.47333 0.47622 0.48062 0.48349 Eigenvalues --- 0.48839 0.49454 0.50620 0.52245 0.52892 Eigenvalues --- 0.53557 0.53763 0.54572 0.55827 0.60193 Eigenvalues --- 0.63593 0.67435 1.29276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.76785023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51571 0.48429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 -0.00000 0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64317 0.00000 -0.00000 0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 -0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 -0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 0.00000 2.04059 A1 1.56205 -0.00000 -0.00000 0.00000 -0.00000 1.56205 A2 1.85462 0.00000 -0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97148 0.00000 0.00000 -0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 0.00000 1.89598 A20 1.89853 0.00000 -0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 -0.00000 0.00000 1.91379 A22 1.92783 0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 -0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 0.00000 1.91831 A34 1.92630 0.00000 0.00000 -0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 -0.00000 0.00000 -0.00000 1.89865 A37 1.89708 0.00000 -0.00000 0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14659 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 -0.00000 -0.00000 0.00000 0.00000 2.24828 A45 1.98931 -0.00000 -0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 -0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 -0.00000 -0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 -0.00000 -0.00000 0.00000 0.00000 2.09323 A62 2.10012 0.00000 -0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 -0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 0.00000 -0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 0.00000 2.10358 A67 2.13474 0.00000 -0.00000 0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 -0.00000 0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 -0.00000 0.00000 2.09037 A71 2.10342 -0.00000 -0.00000 0.00000 -0.00000 2.10342 A72 2.06848 0.00000 -0.00000 0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 -0.00000 0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 -0.00000 0.00000 2.14013 A75 2.06269 -0.00000 -0.00000 0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 -0.00000 0.00000 2.09980 A77 2.12069 0.00000 -0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 -0.00000 0.00000 2.07780 A79 2.12179 -0.00000 -0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 -0.00000 0.00000 -0.00000 2.08359 A81 2.07389 0.00000 -0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 -0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 -0.00000 -0.00000 3.13298 D3 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D4 -3.12076 -0.00000 -0.00000 -0.00000 -0.00000 -3.12076 D5 1.24163 -0.00000 -0.00001 0.00000 -0.00000 1.24163 D6 -0.85335 0.00000 -0.00001 0.00000 -0.00000 -0.85335 D7 -2.93645 -0.00000 -0.00001 0.00000 -0.00001 -2.93645 D8 0.00644 -0.00000 -0.00000 0.00000 -0.00000 0.00644 D9 3.07613 -0.00000 0.00000 -0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 -0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 0.00000 -0.00000 0.00000 -0.00000 -3.13736 D12 -3.07208 -0.00000 -0.00000 -0.00000 -0.00000 -3.07208 D13 0.08193 0.00000 -0.00000 0.00000 -0.00000 0.08193 D14 -1.34930 0.00000 0.00002 -0.00000 0.00002 -1.34928 D15 2.79534 0.00000 0.00002 -0.00000 0.00002 2.79535 D16 0.74825 0.00000 0.00002 -0.00000 0.00002 0.74827 D17 1.70616 0.00000 0.00002 -0.00000 0.00002 1.70618 D18 -0.43239 0.00000 0.00002 -0.00000 0.00002 -0.43237 D19 -2.47948 0.00000 0.00002 -0.00000 0.00002 -2.47946 D20 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00284 D21 3.13052 0.00000 0.00000 -0.00000 0.00000 3.13052 D22 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D23 -3.13504 -0.00000 -0.00000 0.00000 -0.00000 -3.13505 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.626881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902440 8.102877 6.706423 2 9 0 -1.699278 11.030192 3.033315 3 9 0 2.320440 9.171561 -0.074984 4 8 0 1.177586 8.315605 4.491146 5 7 0 1.079832 11.286289 4.981160 6 7 0 2.364998 11.070286 5.328377 7 7 0 2.159980 13.023992 4.212446 8 7 0 -0.480229 7.326218 6.511740 9 7 0 3.576364 4.014593 12.029181 10 6 0 2.968593 12.139606 4.846966 11 6 0 0.978606 12.447412 4.314606 12 6 0 0.046884 10.313644 5.240528 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261716 7.089066 3.486859 16 6 0 -1.427504 7.895020 5.824001 17 6 0 -2.170443 7.374846 8.072034 18 6 0 -0.877058 7.027929 7.795431 19 6 0 2.820369 4.524947 11.313518 20 6 0 0.069205 6.385526 8.712603 21 6 0 -0.208780 6.272143 10.078871 22 6 0 0.686821 5.661137 10.934427 23 6 0 1.889664 5.153227 10.432865 24 6 0 2.180751 5.263818 9.070536 25 6 0 1.275249 5.874562 8.223248 26 6 0 0.192238 9.629927 2.811446 27 6 0 1.221023 9.172604 1.994433 28 6 0 1.316979 9.629085 0.693064 29 6 0 0.422670 10.534037 0.153055 30 6 0 -0.605852 11.000350 0.960014 31 6 0 -0.699049 10.542219 2.258824 32 1 0 4.029065 12.289105 4.964805 33 1 0 0.039474 12.822859 3.943755 34 1 0 0.993771 7.855470 5.327940 35 1 0 -2.085064 8.974370 4.124946 36 1 0 -2.727319 7.232091 8.981709 37 1 0 -1.126487 6.675059 10.482840 38 1 0 0.465398 5.580119 11.988534 39 1 0 3.109667 4.870364 8.684130 40 1 0 1.494073 5.954987 7.169065 41 1 0 1.937968 8.466341 2.381130 42 1 0 0.532958 10.865638 -0.868447 43 1 0 -1.330830 11.713250 0.596398 44 1 0 -0.907597 10.831382 5.208788 45 1 0 0.198768 9.920684 6.242959 46 1 0 -0.410915 6.452187 3.721434 47 1 0 -2.176938 6.517089 3.627398 48 1 0 -1.196975 7.386881 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848556 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382298 3.403400 5.619232 3.012413 0.000000 6 N 6.200841 4.667682 5.727430 3.114349 1.348655 7 N 7.487683 4.501051 5.766197 4.817850 2.185693 8 N 2.551119 5.225413 7.391480 2.794644 4.523121 9 N 9.328490 12.568875 13.216750 9.004156 10.429997 10 C 7.363544 5.129243 5.784028 4.237605 2.076915 11 C 6.297483 3.289571 5.639168 4.140361 1.342665 12 C 3.966717 2.904188 5.893054 2.414999 1.442322 13 C 3.993443 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753050 3.991195 5.464006 2.909155 5.033137 16 C 1.731274 4.206078 7.104553 2.956330 4.300909 17 C 1.711941 6.242774 9.474709 4.991701 5.951232 18 C 2.538429 6.274702 8.761426 4.098533 5.466549 19 C 8.171747 11.458934 12.310115 7.975750 9.425708 20 C 3.975516 7.546838 9.489560 4.772255 6.241996 21 C 4.688368 8.631365 10.858377 6.109045 7.265593 22 C 6.059778 9.846207 11.670430 6.985909 8.199889 23 C 6.749153 10.108044 11.258218 6.768436 8.245688 24 C 6.283958 9.206179 9.946382 5.593797 7.362417 25 C 4.971844 7.897071 8.990178 4.460585 6.311586 26 C 5.203822 2.363852 3.615359 2.349413 2.870369 27 C 6.352174 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740383 3.611749 2.347312 4.930554 4.930349 30 C 6.833073 2.344152 3.602621 4.780941 4.369543 31 C 5.530503 1.355880 4.054957 3.669173 3.336041 32 H 8.282723 6.174903 6.167491 4.913653 3.115106 33 H 6.210106 2.658159 5.889401 4.680841 2.125935 34 H 4.140276 4.753595 5.716969 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132029 10.548228 6.048756 6.850935 37 H 4.410668 8.648161 11.383386 6.625748 7.509978 38 H 6.753320 10.704441 12.722740 8.012548 9.057659 39 H 7.106750 9.643709 9.790059 5.760533 7.680905 40 H 4.914957 7.284203 7.969033 3.583844 5.777656 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890154 43 H 7.268918 2.557516 4.499190 5.745015 5.021924 44 H 3.696897 2.323567 6.410419 3.345464 2.051494 45 H 3.624460 3.890424 6.706645 2.569672 2.057495 46 H 4.224054 4.805363 5.409999 2.566733 5.213231 47 H 3.538570 4.577029 6.401583 3.903019 5.931652 48 H 4.648398 3.725026 4.678877 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687458 0.000000 9 N 9.805661 12.011527 7.606903 0.000000 10 C 1.318912 1.355953 6.150979 10.861374 0.000000 11 C 2.201429 1.318532 5.760402 11.720728 2.082834 12 C 2.440057 3.587216 3.289155 9.910655 3.467768 13 C 3.199080 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691604 6.888965 3.133188 10.287404 6.727061 16 C 4.971019 6.463243 1.301480 8.865702 6.188438 17 C 6.461745 8.097026 2.300805 7.744424 7.714511 18 C 5.739157 7.616702 1.376340 6.843816 7.043558 19 C 8.880920 11.094824 6.465148 1.159381 9.991061 20 C 6.218571 8.288063 2.455724 5.377841 7.513923 21 C 7.225905 9.252753 3.729502 4.819497 8.479130 22 C 7.968875 10.078039 4.867717 3.501293 9.177920 23 C 7.829006 10.035718 5.070849 2.586439 9.009764 24 C 6.910338 9.155423 4.228682 3.501697 8.107755 25 C 6.046766 8.245219 2.849258 4.820761 7.315564 26 C 3.623598 4.165872 4.410381 11.311540 4.260279 27 C 4.003131 4.542512 5.168120 11.526009 4.471470 28 C 4.966037 4.962065 6.510771 12.850482 5.126932 29 C 5.553752 5.069198 7.179011 13.910115 5.576053 30 C 5.283317 4.724751 6.658580 13.741114 5.402125 31 C 4.369142 4.260268 5.336463 12.503957 4.764632 32 H 2.094474 2.144663 6.881641 10.889348 1.077422 33 H 3.224400 2.146904 6.089146 12.468731 3.140440 34 H 3.495040 5.414609 1.963203 8.144247 4.741843 35 H 5.064006 5.867494 3.314918 10.914581 6.006619 36 H 7.349168 8.954199 3.340512 7.705569 8.580397 37 H 7.620825 9.509346 4.075695 5.620147 8.854040 38 H 8.837879 10.897265 5.825663 3.482906 10.014731 39 H 7.089050 9.347701 4.861877 3.484182 8.221046 40 H 5.505717 7.691285 2.492031 5.632210 6.768741 41 H 3.955900 4.916827 4.920314 10.751153 4.542621 42 H 6.465205 5.755099 8.247496 14.918041 6.342022 43 H 6.038557 5.194189 7.413558 14.630735 6.060869 44 H 3.283482 3.900034 3.763841 10.634486 4.106971 45 H 2.617365 4.195218 2.695281 8.931430 3.813704 46 H 5.622704 7.073840 2.924814 9.531995 6.710784 47 H 6.652377 7.841616 3.442810 10.485845 7.718583 48 H 5.881071 6.795666 4.132938 11.228244 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438657 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477758 17 C 7.054481 4.644404 4.772418 3.903910 4.683085 18 C 6.703016 4.263462 4.238714 3.656582 4.326140 19 C 10.730439 8.836427 8.881913 8.881636 9.192101 20 C 7.544260 5.242701 5.250234 4.912801 5.438265 21 C 8.530568 6.309410 6.508920 6.131033 6.725375 22 C 9.484762 7.380774 7.568027 7.321331 7.829563 23 C 9.563904 7.548914 7.585637 7.508454 7.869287 24 C 8.698739 6.687533 6.542277 6.558381 6.808786 25 C 7.652963 5.487344 5.288071 5.200207 5.508593 26 C 3.288782 2.527655 1.516856 2.516161 3.004354 27 C 4.020738 3.635617 2.525752 3.555135 3.568258 28 C 4.601415 4.770869 3.793463 4.696253 4.572380 29 C 4.613954 5.106092 4.334196 5.072474 5.081263 30 C 3.982184 4.384112 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119499 6.636148 7.564199 33 H 1.077247 2.824506 3.701128 4.708874 5.897307 34 H 4.702447 2.635689 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919300 5.584676 5.822185 4.936931 5.688746 37 H 8.706239 6.488292 6.815128 6.306690 7.009525 38 H 10.310784 8.253301 8.534856 8.253692 8.805585 39 H 9.002545 7.132203 6.871179 7.025579 7.144456 40 H 7.110923 4.981114 4.553593 4.566514 4.736998 41 H 4.528535 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037552 43 H 4.438193 5.042315 4.676272 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846153 4.212739 46 H 6.182665 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964651 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192046 5.723101 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071712 8.467165 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134682 7.910537 12.683252 9.047372 31 C 4.499866 6.781641 6.560178 11.427220 7.714893 32 H 7.058353 8.499335 7.730618 10.101943 8.036089 33 H 5.474572 7.183819 7.018308 11.441247 8.011370 34 H 2.471884 4.215838 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718737 2.721929 4.570632 2.155747 38 H 6.851518 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667713 3.397195 40 H 3.756133 4.032372 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269613 9.803100 6.921678 42 H 7.580029 9.971268 9.580132 13.922531 10.586925 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044833 4.662681 4.599772 9.536067 5.744258 45 H 2.631274 3.929372 3.454794 7.854766 4.314310 46 H 2.745179 4.782776 4.140799 8.473204 5.014651 47 H 2.699151 4.526652 4.395810 9.381799 5.560736 48 H 3.427843 5.713706 5.375101 10.150651 6.475177 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015672 9.054211 9.000452 7.886273 6.675574 27 C 8.707190 9.619734 9.370679 8.140696 7.048274 28 C 10.084165 11.001238 10.734291 9.485974 8.414384 29 C 10.820550 11.834395 11.695285 10.506547 9.357650 30 C 10.279454 11.387147 11.408390 10.317632 9.086629 31 C 8.923399 10.050457 10.127074 9.085934 7.826828 32 H 8.961966 9.525594 9.241075 8.344336 7.703721 33 H 8.978483 10.028899 10.215430 9.381261 8.253486 34 H 5.150184 6.028434 5.845084 4.704531 3.519380 35 H 6.802330 8.064112 8.377914 7.511607 6.139755 36 H 2.910035 4.235251 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287234 9.088093 8.706865 7.420462 6.425486 42 H 11.895131 12.900323 12.735460 11.527315 10.398113 43 H 10.990084 12.147997 12.254043 11.213269 9.952426 44 H 6.707661 7.877598 8.207137 7.446393 6.198536 45 H 5.309630 6.355455 6.568340 5.797401 4.631573 46 H 6.363197 7.338805 7.212716 6.061505 4.841811 47 H 6.749456 7.894711 8.044362 7.084342 5.783795 48 H 7.780928 8.868499 8.852820 7.736636 6.467089 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140956 5.140116 5.716545 6.264127 6.259529 33 H 3.391205 4.303519 4.732779 4.444654 3.555375 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235024 8.256938 9.529090 9.938330 9.113068 37 H 8.325897 9.154321 10.513634 11.135351 10.472030 38 H 10.034665 10.647017 12.029420 12.830498 12.335102 39 H 8.102669 8.174857 9.471868 10.586613 10.537731 40 H 5.847119 6.099544 7.447748 8.446301 8.271499 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124807 5.451844 46 H 3.360045 3.611984 4.716919 5.485407 5.324400 47 H 3.996065 4.611342 5.522888 5.913112 5.448200 48 H 2.664160 3.039034 3.795497 4.215039 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720927 0.000000 33 H 2.930141 4.152623 0.000000 34 H 4.416303 5.385351 5.244197 0.000000 35 H 2.803854 7.005384 4.399699 3.489750 0.000000 36 H 7.763248 9.346531 8.018280 5.252156 5.199633 37 H 9.097916 9.409885 9.050665 5.697531 6.828508 38 H 10.983880 10.346158 10.833151 7.058322 8.936544 39 H 9.378742 8.349634 9.753943 4.965066 8.038299 40 H 7.068448 7.169798 7.725681 2.692932 5.585119 41 H 3.358287 5.065727 5.002532 3.154102 4.414043 42 H 3.376724 6.948083 5.218383 6.904250 5.946839 43 H 2.129348 6.938520 3.783353 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353230 7.438347 6.390441 2.554057 3.054014 47 H 4.500980 8.580170 6.691435 3.838815 2.508830 48 H 3.199624 7.596608 5.773585 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264142 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768314 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845184 10.139080 7.350628 5.424783 42 H 10.993527 12.213370 13.901195 11.568684 9.467831 43 H 9.609601 11.098057 13.062255 11.487145 9.183552 44 H 5.522791 6.718524 8.684805 7.984368 5.778402 45 H 4.826103 5.501543 7.205777 6.319682 4.273435 46 H 5.800385 6.802817 8.359029 6.286892 3.970182 47 H 5.429807 6.937254 8.818642 7.498696 5.131832 48 H 6.718281 8.072715 9.857307 7.990352 5.624799 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245730 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372015 6.437115 6.187963 4.651479 4.331313 47 H 4.720723 6.816600 6.074780 4.767090 4.906079 48 H 3.316141 5.104181 4.705442 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972954817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574448688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000012 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2392 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1363 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000090 0.000005412 0.000002066 2 9 0.000002789 0.000004147 0.000001938 3 9 -0.000002548 -0.000002209 -0.000001167 4 8 -0.000001022 -0.000001268 -0.000000596 5 7 0.000004466 -0.000001342 0.000000195 6 7 0.000004369 -0.000003491 -0.000000750 7 7 0.000007218 -0.000002961 -0.000000167 8 7 -0.000001408 0.000001187 0.000000270 9 7 -0.000003561 -0.000007235 -0.000003206 10 6 0.000005939 -0.000004406 -0.000000951 11 6 0.000006187 -0.000000856 0.000000486 12 6 0.000003011 0.000000562 0.000000597 13 6 0.000000285 0.000000801 0.000000342 14 6 -0.000001068 0.000003045 0.000001008 15 6 -0.000003839 0.000003269 0.000000737 16 6 -0.000000866 0.000003002 0.000001023 17 6 -0.000000286 0.000003804 0.000001410 18 6 -0.000001095 0.000001597 0.000000439 19 6 -0.000003170 -0.000005716 -0.000002605 20 6 -0.000001593 -0.000000286 -0.000000318 21 6 -0.000000881 -0.000000125 -0.000000147 22 6 -0.000001363 -0.000001900 -0.000000908 23 6 -0.000002629 -0.000003891 -0.000001794 24 6 -0.000003347 -0.000004090 -0.000001970 25 6 -0.000002812 -0.000002300 -0.000001247 26 6 0.000000145 0.000000883 0.000000362 27 6 -0.000001150 -0.000000760 -0.000000452 28 6 -0.000001246 -0.000000597 -0.000000429 29 6 0.000000009 0.000001070 0.000000419 30 6 0.000001382 0.000002680 0.000001204 31 6 0.000001442 0.000002552 0.000001137 32 1 0.000006269 -0.000006390 -0.000001584 33 1 0.000006522 0.000000875 0.000001172 34 1 -0.000001259 -0.000001124 -0.000000605 35 1 -0.000000098 0.000004571 0.000001716 36 1 0.000000079 0.000004570 0.000001735 37 1 0.000000086 0.000001416 0.000000544 38 1 -0.000000834 -0.000001744 -0.000000779 39 1 -0.000004283 -0.000005634 -0.000002697 40 1 -0.000003387 -0.000002438 -0.000001366 41 1 -0.000002141 -0.000002112 -0.000001072 42 1 -0.000000091 0.000001114 0.000000422 43 1 0.000002372 0.000004060 0.000001849 44 1 0.000003899 0.000002241 0.000001362 45 1 0.000002983 0.000000060 0.000000404 46 1 -0.000004806 0.000001716 0.000000015 47 1 -0.000004752 0.000004845 0.000001205 48 1 -0.000004008 0.000003394 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007235 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000017 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 79 DE= -6.41D-11 DEPred=-1.63D-11 R= 3.94D+00 Trust test= 3.94D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00232 0.00287 0.00348 0.00684 Eigenvalues --- 0.00846 0.01135 0.01361 0.01688 0.01775 Eigenvalues --- 0.01825 0.01893 0.01956 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02282 0.02290 Eigenvalues --- 0.02301 0.02312 0.02318 0.02328 0.02567 Eigenvalues --- 0.02590 0.02688 0.03469 0.03830 0.04740 Eigenvalues --- 0.04840 0.04972 0.05376 0.05454 0.05595 Eigenvalues --- 0.05698 0.05929 0.06009 0.06531 0.06909 Eigenvalues --- 0.07559 0.08259 0.08461 0.09620 0.12762 Eigenvalues --- 0.14927 0.15535 0.15825 0.15897 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16016 Eigenvalues --- 0.16023 0.16082 0.16163 0.16596 0.17165 Eigenvalues --- 0.19198 0.19467 0.20893 0.22050 0.22254 Eigenvalues --- 0.22846 0.22895 0.23144 0.23639 0.24044 Eigenvalues --- 0.24333 0.24644 0.24880 0.24993 0.25037 Eigenvalues --- 0.25260 0.25654 0.25821 0.26513 0.26628 Eigenvalues --- 0.29511 0.30010 0.30537 0.31312 0.32585 Eigenvalues --- 0.33726 0.34189 0.34851 0.34957 0.35002 Eigenvalues --- 0.35073 0.35130 0.35374 0.35846 0.35949 Eigenvalues --- 0.35988 0.36006 0.36041 0.36068 0.36184 Eigenvalues --- 0.36401 0.36494 0.36630 0.37181 0.38521 Eigenvalues --- 0.39268 0.40431 0.41624 0.42428 0.42923 Eigenvalues --- 0.43245 0.43912 0.46103 0.46313 0.46870 Eigenvalues --- 0.47031 0.47333 0.47620 0.48059 0.48343 Eigenvalues --- 0.48838 0.49455 0.50606 0.52226 0.52819 Eigenvalues --- 0.53484 0.53751 0.54583 0.55792 0.60169 Eigenvalues --- 0.63524 0.67472 1.29212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.72581663D-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= 2.13186155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 -0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.645410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902436 8.102887 6.706428 2 9 0 -1.699285 11.030186 3.033306 3 9 0 2.320446 9.171561 -0.074979 4 8 0 1.177586 8.315616 4.491151 5 7 0 1.079825 11.286295 4.981163 6 7 0 2.364986 11.070297 5.328404 7 7 0 2.159985 13.023990 4.212445 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576363 4.014576 12.029171 10 6 0 2.968588 12.139612 4.846989 11 6 0 0.978610 12.447410 4.314593 12 6 0 0.046874 10.313651 5.240526 13 6 0 0.063545 9.133610 4.239017 14 6 0 -1.257825 8.318817 4.395546 15 6 0 -1.261710 7.089065 3.486862 16 6 0 -1.427503 7.895022 5.824002 17 6 0 -2.170438 7.374856 8.072038 18 6 0 -0.877056 7.027934 7.795432 19 6 0 2.820369 4.524935 11.313510 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208771 6.272153 10.078873 22 6 0 0.686830 5.661143 10.934426 23 6 0 1.889665 5.153219 10.432859 24 6 0 2.180746 5.263802 9.070528 25 6 0 1.275244 5.874550 8.223243 26 6 0 0.192236 9.629928 2.811445 27 6 0 1.221025 9.172607 1.994436 28 6 0 1.316981 9.629084 0.693066 29 6 0 0.422670 10.534029 0.153052 30 6 0 -0.605856 11.000341 0.960006 31 6 0 -0.699054 10.542214 2.258818 32 1 0 4.029058 12.289114 4.964845 33 1 0 0.039483 12.822851 3.943722 34 1 0 0.993770 7.855479 5.327945 35 1 0 -2.085065 8.974367 4.124944 36 1 0 -2.727312 7.232103 8.981715 37 1 0 -1.126472 6.675078 10.482844 38 1 0 0.465412 5.580131 11.988534 39 1 0 3.109655 4.870338 8.684119 40 1 0 1.494063 5.954969 7.169058 41 1 0 1.937972 8.466348 2.381137 42 1 0 0.532958 10.865627 -0.868451 43 1 0 -1.330836 11.713237 0.596387 44 1 0 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6.242776 9.474707 4.991698 5.951225 18 C 2.538429 6.274706 8.761422 4.098530 5.466547 19 C 8.171747 11.458942 12.310107 7.975749 9.425715 20 C 3.975516 7.546843 9.489555 4.772253 6.241996 21 C 4.688369 8.631369 10.858370 6.109039 7.265586 22 C 6.059778 9.846211 11.670422 6.985905 8.199886 23 C 6.749153 10.108051 11.258211 6.768435 8.245693 24 C 6.283957 9.206187 9.946376 5.593800 7.362429 25 C 4.971843 7.897079 8.990173 4.460588 6.311597 26 C 5.203820 2.363852 3.615359 2.349413 2.870373 27 C 6.352173 3.613594 2.343332 2.640059 3.661715 28 C 7.502885 4.066654 1.343935 4.021204 4.603300 29 C 7.740383 3.611749 2.347312 4.930554 4.930356 30 C 6.833072 2.344152 3.602620 4.780941 4.369553 31 C 5.530501 1.355880 4.054957 3.669173 3.336050 32 H 8.282706 6.174921 6.167521 4.913651 3.115106 33 H 6.210112 2.658160 5.889369 4.680825 2.125935 34 H 4.140272 4.753596 5.716968 0.972490 3.449370 35 H 2.844579 2.359426 6.089891 3.348575 4.011814 36 H 2.442512 7.132030 10.548226 6.048752 6.850926 37 H 4.410669 8.648162 11.383378 6.625740 7.509964 38 H 6.753321 10.704444 12.722731 8.012542 9.057652 39 H 7.106749 9.643719 9.790054 5.760539 7.680924 40 H 4.914955 7.284213 7.969031 3.583852 5.777674 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764329 4.498188 2.587387 5.970213 5.890162 43 H 7.268917 2.557516 4.499190 5.745015 5.021935 44 H 3.696895 2.323565 6.410416 3.345464 2.051494 45 H 3.624444 3.890423 6.706648 2.569674 2.057494 46 H 4.224059 4.805362 5.409997 2.566734 5.213229 47 H 3.538578 4.577028 6.401582 3.903020 5.931652 48 H 4.648403 3.725023 4.678876 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849089 6.687457 0.000000 9 N 9.805657 12.011530 7.606902 0.000000 10 C 1.318912 1.355953 6.150975 10.861368 0.000000 11 C 2.201429 1.318532 5.760405 11.720738 2.082834 12 C 2.440057 3.587216 3.289161 9.910668 3.467768 13 C 3.199086 4.419368 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008401 5.715316 15 C 5.691610 6.888962 3.133184 10.287394 6.727064 16 C 4.971012 6.463241 1.301480 8.865701 6.188433 17 C 6.461725 8.097020 2.300805 7.744424 7.714494 18 C 5.739144 7.616699 1.376340 6.843815 7.043546 19 C 8.880914 11.094826 6.465148 1.159381 9.991054 20 C 6.218559 8.288061 2.455724 5.377841 7.513912 21 C 7.225882 9.252744 3.729502 4.819497 8.479109 22 C 7.968855 10.078032 4.867716 3.501293 9.177901 23 C 7.828998 10.035719 5.070848 2.586439 9.009756 24 C 6.910342 9.155431 4.228681 3.501696 8.107758 25 C 6.046770 8.245226 2.849258 4.820761 7.315566 26 C 3.623615 4.165872 4.410382 11.311541 4.260291 27 C 4.003151 4.542506 5.168118 11.526006 4.471483 28 C 4.966062 4.962063 6.510769 12.850478 5.126952 29 C 5.553778 5.069205 7.179010 13.910113 5.576078 30 C 5.283341 4.724763 6.658581 13.741116 5.402150 31 C 4.369161 4.260278 5.336465 12.503961 4.764651 32 H 2.094474 2.144663 6.881634 10.889335 1.077422 33 H 3.224400 2.146904 6.089153 12.468749 3.140440 34 H 3.495038 5.414600 1.963202 8.144247 4.741837 35 H 5.064010 5.867499 3.314919 10.914582 6.006624 36 H 7.349145 8.954192 3.340512 7.705569 8.580378 37 H 7.620793 9.509331 4.075695 5.620148 8.854011 38 H 8.837853 10.897255 5.825662 3.482906 10.014706 39 H 7.089066 9.347715 4.861877 3.484181 8.221059 40 H 5.505734 7.691298 2.492031 5.632210 6.768755 41 H 3.955916 4.916815 4.920312 10.751147 4.542627 42 H 6.465233 5.755107 8.247495 14.918038 6.342050 43 H 6.038581 5.194207 7.413560 14.630739 6.060896 44 H 3.283481 3.900036 3.763853 10.634504 4.106971 45 H 2.617359 4.195219 2.695286 8.931447 3.813701 46 H 5.622707 7.073834 2.924808 9.531982 6.710784 47 H 6.652381 7.841615 3.442805 10.485832 7.718586 48 H 5.881081 6.795665 4.132934 11.228235 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054481 4.644400 4.772416 3.903911 4.683087 18 C 6.703018 4.263465 4.238714 3.656582 4.326138 19 C 10.730449 8.836439 8.881915 8.881635 9.192092 20 C 7.544264 5.242707 5.250235 4.912800 5.438260 21 C 8.530568 6.309411 6.508918 6.131032 6.725372 22 C 9.484764 7.380778 7.568026 7.321330 7.829559 23 C 9.563913 7.548925 7.585639 7.508452 7.869279 24 C 8.698751 6.687549 6.542283 6.558380 6.808775 25 C 7.652975 5.487360 5.288076 5.200206 5.508583 26 C 3.288775 2.527655 1.516856 2.516161 3.004353 27 C 4.020725 3.635618 2.525752 3.555135 3.568257 28 C 4.601404 4.770870 3.793463 4.696252 4.572378 29 C 4.613949 5.106093 4.334196 5.072473 5.081260 30 C 3.982184 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119504 6.636150 7.564203 33 H 1.077247 2.824506 3.701118 4.708872 5.897298 34 H 4.702439 2.635690 1.919558 2.480671 3.010676 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919300 5.584671 5.822182 4.936931 5.688749 37 H 8.706233 6.488286 6.815123 6.306689 7.009525 38 H 10.310784 8.253302 8.534854 8.253691 8.805582 39 H 9.002562 7.132224 6.871187 7.025578 7.144443 40 H 7.110939 4.981135 4.553601 4.566512 4.736985 41 H 4.528518 3.894212 2.722211 3.780573 3.654792 42 H 5.437333 6.153093 5.413544 6.115784 6.037550 43 H 4.438199 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212737 46 H 6.182657 4.174695 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192044 5.723101 10.259295 6.735349 27 C 4.828302 7.188267 6.530936 10.535839 7.363984 28 C 6.071711 8.467164 7.875493 11.878819 8.740170 29 C 6.522820 8.911505 8.508112 12.900155 9.518452 30 C 5.828942 8.134682 7.910538 12.683254 9.047373 31 C 4.499867 6.781641 6.560179 11.427223 7.714895 32 H 7.058346 8.499314 7.730601 10.101929 8.036072 33 H 5.474577 7.183828 7.018317 11.441263 8.011382 34 H 2.471882 4.215834 3.205201 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718739 2.721930 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803094 6.921673 42 H 7.580028 9.971267 9.580130 13.922529 10.586924 43 H 6.474262 8.683999 8.601409 13.555845 9.809056 44 H 3.044839 4.662685 4.599782 9.536085 5.744271 45 H 2.631269 3.929362 3.454794 7.854781 4.314317 46 H 2.745178 4.782778 4.140796 8.473192 5.014645 47 H 2.699151 4.526656 4.395808 9.381788 5.560730 48 H 3.427843 5.713708 5.375100 10.150642 6.475173 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000452 7.886276 6.675577 27 C 8.707185 9.619729 9.370675 8.140695 7.048274 28 C 10.084160 11.001232 10.734287 9.485971 8.414383 29 C 10.820547 11.834392 11.695283 10.506546 9.357650 30 C 10.279453 11.387147 11.408392 10.317635 9.086632 31 C 8.923399 10.050458 10.127077 9.085939 7.826832 32 H 8.961936 9.525566 9.241060 8.344334 7.703719 33 H 8.978493 10.028911 10.215445 9.381278 8.253502 34 H 5.150179 6.028430 5.845083 4.704534 3.519384 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287227 9.088085 8.706859 7.420458 6.425483 42 H 11.895128 12.900320 12.735458 11.527314 10.398112 43 H 10.990085 12.147999 12.254047 11.213273 9.952430 44 H 6.707670 7.877609 8.207154 7.446413 6.198556 45 H 5.309630 6.355460 6.568354 5.797422 4.631592 46 H 6.363193 7.338798 7.212705 6.061492 4.841798 47 H 6.749454 7.894706 8.044352 7.084328 5.783781 48 H 7.780925 8.868494 8.852812 7.736626 6.467080 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140972 5.140136 5.716574 6.264161 6.259560 33 H 3.391185 4.303492 4.732750 4.444628 3.555357 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235023 8.256936 9.529089 9.938330 9.113068 37 H 8.325893 9.154314 10.513628 11.135347 10.472028 38 H 10.034662 10.647011 12.029414 12.830494 12.335101 39 H 8.102674 8.174858 9.471867 10.586614 10.537736 40 H 5.847125 6.099546 7.447748 8.446302 8.271503 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360044 3.611982 4.716916 5.485404 5.324396 47 H 3.996064 4.611342 5.522887 5.913110 5.448197 48 H 2.664159 3.039034 3.795495 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720951 0.000000 33 H 2.930126 4.152623 0.000000 34 H 4.416303 5.385344 5.244189 0.000000 35 H 2.803854 7.005389 4.399701 3.489749 0.000000 36 H 7.763248 9.346504 8.018291 5.252151 5.199633 37 H 9.097913 9.409846 9.050672 5.697523 6.828508 38 H 10.983880 10.346122 10.833162 7.058316 8.936544 39 H 9.378749 8.349643 9.753962 4.965072 8.038299 40 H 7.068454 7.169809 7.725697 2.692941 5.585119 41 H 3.358287 5.065740 5.002504 3.154101 4.414043 42 H 3.376724 6.948120 5.218358 6.904249 5.946840 43 H 2.129348 6.938553 3.783341 6.532513 4.530010 44 H 2.971427 5.153165 2.542294 3.533479 2.451456 45 H 4.131068 4.681264 3.705991 2.394665 3.255356 46 H 4.353228 7.438349 6.390429 2.554056 3.054014 47 H 4.500979 8.580173 6.691430 3.838814 2.508830 48 H 3.199621 7.596619 5.773572 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845175 10.139071 7.350626 5.424783 42 H 10.993527 12.213366 13.901191 11.568684 9.467832 43 H 9.609601 11.098056 13.062256 11.487151 9.183557 44 H 5.522794 6.718527 8.684814 7.984392 5.778425 45 H 4.826092 5.501533 7.205778 6.319709 4.273461 46 H 5.800388 6.802816 8.359024 6.286875 3.970166 47 H 5.429812 6.937257 8.818640 7.498677 5.131813 48 H 6.718284 8.072715 9.857304 7.990339 5.624787 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478134 7.181695 6.118548 1.767180 0.000000 46 H 3.372014 6.437112 6.187959 4.651481 4.331313 47 H 4.720723 6.816597 6.074777 4.767092 4.906075 48 H 3.316143 5.104178 4.705438 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971447344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572941256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2723 401. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000092 0.000005397 0.000002039 2 9 0.000002789 0.000004159 0.000001942 3 9 -0.000002555 -0.000002207 -0.000001166 4 8 -0.000001017 -0.000001230 -0.000000636 5 7 0.000004669 -0.000001101 0.000000109 6 7 0.000004507 -0.000003604 -0.000000789 7 7 0.000006978 -0.000002916 -0.000000119 8 7 -0.000001409 0.000001195 0.000000285 9 7 -0.000003538 -0.000007240 -0.000003171 10 6 0.000005927 -0.000004594 -0.000000902 11 6 0.000006082 -0.000000761 0.000000455 12 6 0.000002930 0.000000506 0.000000601 13 6 0.000000311 0.000000689 0.000000343 14 6 -0.000001075 0.000003049 0.000001034 15 6 -0.000003832 0.000003276 0.000000742 16 6 -0.000000878 0.000003024 0.000001035 17 6 -0.000000306 0.000003789 0.000001382 18 6 -0.000001056 0.000001601 0.000000445 19 6 -0.000003286 -0.000005638 -0.000002729 20 6 -0.000001595 -0.000000292 -0.000000318 21 6 -0.000000895 -0.000000128 -0.000000136 22 6 -0.000001298 -0.000001941 -0.000000938 23 6 -0.000002564 -0.000003923 -0.000001782 24 6 -0.000003346 -0.000004090 -0.000001868 25 6 -0.000002784 -0.000002313 -0.000001230 26 6 0.000000216 0.000000852 0.000000364 27 6 -0.000001124 -0.000000772 -0.000000487 28 6 -0.000001235 -0.000000636 -0.000000349 29 6 0.000000027 0.000001070 0.000000397 30 6 0.000001389 0.000002712 0.000001146 31 6 0.000001361 0.000002606 0.000001179 32 1 0.000006314 -0.000006387 -0.000001599 33 1 0.000006570 0.000000857 0.000001220 34 1 -0.000001273 -0.000001139 -0.000000579 35 1 -0.000000106 0.000004583 0.000001708 36 1 0.000000064 0.000004576 0.000001747 37 1 0.000000076 0.000001397 0.000000541 38 1 -0.000000852 -0.000001746 -0.000000782 39 1 -0.000004301 -0.000005607 -0.000002699 40 1 -0.000003380 -0.000002425 -0.000001374 41 1 -0.000002171 -0.000002101 -0.000001087 42 1 -0.000000095 0.000001124 0.000000415 43 1 0.000002376 0.000004064 0.000001858 44 1 0.000003875 0.000002247 0.000001345 45 1 0.000002986 0.000000063 0.000000439 46 1 -0.000004802 0.000001716 0.000000017 47 1 -0.000004753 0.000004840 0.000001204 48 1 -0.000004013 0.000003399 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007240 RMS 0.000002681 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 0.000000037 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 80 DE= 9.37D-11 DEPred=-2.65D-12 R=-3.54D+01 Trust test=-3.54D+01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00235 0.00305 0.00355 0.00691 Eigenvalues --- 0.00847 0.01142 0.01371 0.01689 0.01779 Eigenvalues --- 0.01829 0.01901 0.01958 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02282 0.02290 Eigenvalues --- 0.02301 0.02312 0.02319 0.02329 0.02575 Eigenvalues --- 0.02592 0.02694 0.03470 0.03853 0.04742 Eigenvalues --- 0.04843 0.04984 0.05381 0.05461 0.05594 Eigenvalues --- 0.05698 0.05942 0.06033 0.06541 0.07004 Eigenvalues --- 0.07565 0.08289 0.08497 0.09618 0.12773 Eigenvalues --- 0.14909 0.15573 0.15831 0.15899 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16018 Eigenvalues --- 0.16025 0.16083 0.16164 0.16603 0.17162 Eigenvalues --- 0.19218 0.19474 0.20906 0.22051 0.22273 Eigenvalues --- 0.22863 0.22917 0.23144 0.23646 0.24046 Eigenvalues --- 0.24340 0.24663 0.24891 0.24996 0.25043 Eigenvalues --- 0.25266 0.25652 0.25824 0.26543 0.26632 Eigenvalues --- 0.29544 0.30004 0.30571 0.31336 0.32585 Eigenvalues --- 0.33731 0.34179 0.34863 0.34962 0.35003 Eigenvalues --- 0.35077 0.35134 0.35375 0.35847 0.35950 Eigenvalues --- 0.35987 0.36004 0.36041 0.36069 0.36186 Eigenvalues --- 0.36402 0.36494 0.36637 0.37185 0.38534 Eigenvalues --- 0.39287 0.40400 0.41673 0.42425 0.42931 Eigenvalues --- 0.43274 0.43933 0.46107 0.46308 0.46881 Eigenvalues --- 0.47029 0.47328 0.47622 0.48063 0.48348 Eigenvalues --- 0.48839 0.49443 0.50622 0.52250 0.52879 Eigenvalues --- 0.53558 0.53764 0.54578 0.55819 0.60193 Eigenvalues --- 0.63579 0.67454 1.29245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.05490649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57473208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 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-0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 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 0.000052 0.000004 NO Predicted change in Energy=-2.767838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902455 8.102840 6.706408 2 9 0 -1.699257 11.030209 3.033341 3 9 0 2.320420 9.171560 -0.075000 4 8 0 1.177582 8.315575 4.491129 5 7 0 1.079853 11.286270 4.981152 6 7 0 2.365033 11.070249 5.328308 7 7 0 2.159980 13.023990 4.212446 8 7 0 -0.480230 7.326220 6.511741 9 7 0 3.576368 4.014647 12.029213 10 6 0 2.968614 12.139579 4.846904 11 6 0 0.978607 12.447415 4.314638 12 6 0 0.046910 10.313624 5.240534 13 6 0 0.063553 9.133592 4.239013 14 6 0 -1.257828 8.318817 4.395545 15 6 0 -1.261738 7.089072 3.486850 16 6 0 -1.427506 7.895013 5.823998 17 6 0 -2.170459 7.374810 8.072019 18 6 0 -0.877066 7.027916 7.795427 19 6 0 2.820371 4.524988 11.313543 20 6 0 0.069199 6.385525 8.712606 21 6 0 -0.208810 6.272107 10.078866 22 6 0 0.686794 5.661114 10.934429 23 6 0 1.889664 5.153253 10.432882 24 6 0 2.180775 5.263878 9.070561 25 6 0 1.275270 5.874608 8.223266 26 6 0 0.192240 9.629924 2.811447 27 6 0 1.221015 9.172596 1.994423 28 6 0 1.316969 9.629089 0.693059 29 6 0 0.422668 10.534057 0.153064 30 6 0 -0.605844 11.000375 0.960033 31 6 0 -0.699039 10.542232 2.258839 32 1 0 4.029092 12.289068 4.964703 33 1 0 0.039462 12.822878 3.943836 34 1 0 0.993771 7.855446 5.327928 35 1 0 -2.085060 8.974382 4.124953 36 1 0 -2.727341 7.232042 8.981689 37 1 0 -1.126539 6.674983 10.482824 38 1 0 0.465352 5.580069 11.988529 39 1 0 3.109711 4.870463 8.684166 40 1 0 1.494114 5.955060 7.169089 41 1 0 1.937954 8.466321 2.381110 42 1 0 0.532954 10.865666 -0.868436 43 1 0 -1.330815 11.713288 0.596428 44 1 0 -0.907570 10.831364 5.208812 45 1 0 0.198809 9.920658 6.242960 46 1 0 -0.410943 6.452182 3.721417 47 1 0 -2.176966 6.517105 3.627389 48 1 0 -1.196998 7.386894 2.441871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848566 0.000000 3 F 8.626012 5.410560 0.000000 4 O 4.647517 4.215517 4.784174 0.000000 5 N 5.382334 3.403379 5.619224 3.012425 0.000000 6 N 6.200895 4.667647 5.727369 3.114344 1.348655 7 N 7.487711 4.501018 5.766208 4.817878 2.185693 8 N 2.551119 5.225402 7.391487 2.794644 4.523114 9 N 9.328490 12.568852 13.216774 9.004158 10.429969 10 C 7.363591 5.129204 5.783980 4.237615 2.076915 11 C 6.297502 3.289551 5.639202 4.140391 1.342665 12 C 3.966750 2.904185 5.893052 2.415001 1.442322 13 C 3.993456 2.856274 4.868840 1.404911 2.493524 14 C 2.844562 3.066285 5.789369 2.437287 3.822757 15 C 3.753029 3.991197 5.464008 2.909152 5.033136 16 C 1.731274 4.206075 7.104555 2.956332 4.300915 17 C 1.711941 6.242776 9.474715 4.991712 5.951262 18 C 2.538429 6.274695 8.761435 4.098540 5.466558 19 C 8.171747 11.458912 12.310137 7.975753 9.425684 20 C 3.975516 7.546825 9.489573 4.772261 6.241993 21 C 4.688367 8.631361 10.858399 6.109063 7.265616 22 C 6.059777 9.846197 11.670453 6.985925 8.199901 23 C 6.749154 10.108025 11.258238 6.768439 8.245669 24 C 6.283960 9.206152 9.946395 5.593786 7.362371 25 C 4.971847 7.897047 8.990186 4.460573 6.311543 26 C 5.203830 2.363852 3.615359 2.349414 2.870359 27 C 6.352179 3.613594 2.343332 2.640059 3.661706 28 C 7.502889 4.066654 1.343935 4.021204 4.603283 29 C 7.740386 3.611749 2.347312 4.930554 4.930330 30 C 6.833078 2.344153 3.602621 4.780941 4.369521 31 C 5.530510 1.355880 4.054957 3.669173 3.336021 32 H 8.282777 6.174858 6.167416 4.913658 3.115106 33 H 6.210108 2.658158 5.889477 4.680879 2.125936 34 H 4.140288 4.753593 5.716973 0.972490 3.449379 35 H 2.844579 2.359425 6.089889 3.348574 4.011806 36 H 2.442511 7.132032 10.548234 6.048769 6.850971 37 H 4.410665 8.648166 11.383411 6.625777 7.510028 38 H 6.753318 10.704436 12.722768 8.012570 9.057686 39 H 7.106752 9.643675 9.790067 5.760511 7.680835 40 H 4.914962 7.284173 7.969033 3.583810 5.777585 41 H 6.501529 4.497581 2.583818 2.247904 3.930480 42 H 8.764331 4.498189 2.587387 5.970213 5.890134 43 H 7.268923 2.557517 4.499190 5.745015 5.021899 44 H 3.696918 2.323571 6.410425 3.345463 2.051493 45 H 3.624512 3.890426 6.706639 2.569670 2.057497 46 H 4.224035 4.805365 5.410004 2.566730 5.213234 47 H 3.538537 4.577030 6.401585 3.903016 5.931651 48 H 4.648380 3.725029 4.678878 3.271168 5.180457 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849101 6.687455 0.000000 9 N 9.805660 12.011506 7.606905 0.000000 10 C 1.318912 1.355953 6.150986 10.861374 0.000000 11 C 2.201430 1.318532 5.760391 11.720691 2.082834 12 C 2.440058 3.587216 3.289137 9.910618 3.467768 13 C 3.199064 4.419379 2.954248 9.961459 4.224319 14 C 4.643872 5.818384 2.463371 10.008408 5.715309 15 C 5.691590 6.888969 3.133203 10.287435 6.727053 16 C 4.971035 6.463248 1.301480 8.865703 6.188451 17 C 6.461803 8.097052 2.300805 7.744424 7.714562 18 C 5.739192 7.616712 1.376340 6.843816 7.043588 19 C 8.880923 11.094807 6.465150 1.159381 9.991066 20 C 6.218598 8.288065 2.455725 5.377842 7.513947 21 C 7.225969 9.252783 3.729504 4.819497 8.479191 22 C 7.968927 10.078059 4.867719 3.501292 9.177972 23 C 7.829016 10.035707 5.070851 2.586439 9.009775 24 C 6.910307 9.155384 4.228683 3.501697 8.107727 25 C 6.046738 8.245184 2.849258 4.820761 7.315538 26 C 3.623556 4.165872 4.410379 11.311537 4.260247 27 C 4.003081 4.542523 5.168124 11.526020 4.471436 28 C 4.965976 4.962067 6.510775 12.850496 5.126882 29 C 5.553687 5.069182 7.179012 13.910120 5.575991 30 C 5.283259 4.724721 6.658578 13.741108 5.402065 31 C 4.369094 4.260245 5.336458 12.503947 4.764585 32 H 2.094475 2.144663 6.881655 10.889367 1.077422 33 H 3.224400 2.146904 6.089127 12.468679 3.140440 34 H 3.495041 5.414628 1.963205 8.144248 4.741854 35 H 5.063996 5.867483 3.314917 10.914580 6.006606 36 H 7.349238 8.954232 3.340512 7.705568 8.580459 37 H 7.620922 9.509402 4.075699 5.620146 8.854133 38 H 8.837952 10.897303 5.825665 3.482905 10.014804 39 H 7.088983 9.347635 4.861877 3.484182 8.220982 40 H 5.505645 7.691222 2.492031 5.632210 6.768676 41 H 3.955859 4.916853 4.920321 10.751172 4.542602 42 H 6.465138 5.755079 8.247498 14.918049 6.341956 43 H 6.038500 5.194148 7.413554 14.630724 6.060805 44 H 3.283486 3.900029 3.763812 10.634435 4.106971 45 H 2.617379 4.195218 2.695264 8.931383 3.813712 46 H 5.622693 7.073855 2.924834 9.532035 6.710783 47 H 6.652368 7.841617 3.442829 10.485886 7.718577 48 H 5.881045 6.795667 4.132951 11.228277 6.761991 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438672 1.547836 0.000000 14 C 4.696116 2.528953 1.560259 0.000000 15 C 5.866533 3.896883 2.549942 1.529056 0.000000 16 C 5.365809 2.892060 2.503900 1.499627 2.477757 17 C 7.054492 4.644422 4.772427 3.903910 4.683076 18 C 6.703012 4.263459 4.238715 3.656583 4.326147 19 C 10.730406 8.836392 8.881905 8.881641 9.192130 20 C 7.544246 5.242684 5.250232 4.912803 5.438281 21 C 8.530575 6.309414 6.508929 6.131036 6.725382 22 C 9.484760 7.380768 7.568033 7.321335 7.829577 23 C 9.563877 7.548884 7.585630 7.508458 7.869313 24 C 8.698690 6.687482 6.542260 6.558385 6.808822 25 C 7.652919 5.487296 5.288053 5.200211 5.508627 26 C 3.288801 2.527653 1.516856 2.516161 3.004355 27 C 4.020770 3.635616 2.525752 3.555135 3.568259 28 C 4.601443 4.770867 3.793463 4.696253 4.572382 29 C 4.613968 5.106089 4.334195 5.072475 5.081267 30 C 3.982183 4.384108 3.832060 4.406652 4.702477 31 C 3.266576 3.082078 2.546940 3.133900 3.707958 32 H 3.122998 4.453790 5.119488 6.636141 7.564185 33 H 1.077247 2.824507 3.701155 4.708882 5.897329 34 H 4.702463 2.635683 1.919556 2.480675 3.010684 35 H 4.635083 2.753795 2.157521 1.089632 2.153933 36 H 7.919314 5.584698 5.822195 4.936929 5.688734 37 H 8.706269 6.488319 6.815148 6.306694 7.009522 38 H 10.310794 8.253307 8.534867 8.253696 8.805594 39 H 9.002477 7.132136 6.871152 7.025583 7.144501 40 H 7.110859 4.981045 4.553560 4.566517 4.737044 41 H 4.528574 3.894212 2.722211 3.780572 3.654792 42 H 5.437351 6.153089 5.413544 6.115785 6.037557 43 H 4.438181 5.042311 4.676272 5.095198 5.453685 44 H 2.639855 1.086321 2.183122 2.664016 4.134651 45 H 3.272768 1.087361 2.157214 2.846161 4.212745 46 H 6.182683 4.174695 2.771824 2.157773 1.088349 47 H 6.752668 4.686301 3.498573 2.163572 1.088366 48 H 5.818022 4.236221 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714122 3.015204 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763926 2.446765 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521117 4.938254 3.753424 2.446632 2.417639 25 C 4.140474 3.761187 2.479056 3.709261 1.398247 26 C 3.835226 6.192052 5.723103 10.259292 6.735350 27 C 4.828305 7.188276 6.530945 10.535853 7.363995 28 C 6.071713 8.467171 7.875501 11.878836 8.740181 29 C 6.522821 8.911510 8.508116 12.900162 9.518457 30 C 5.828942 8.134685 7.910537 12.683247 9.047370 31 C 4.499866 6.781645 6.560176 11.427210 7.714889 32 H 7.058369 8.499399 7.730660 10.101966 8.036128 33 H 5.474565 7.183808 7.018287 11.441198 8.011340 34 H 2.471889 4.215851 3.205213 7.089147 3.804149 35 H 2.117586 4.259725 4.326702 9.774261 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718732 2.721930 4.570631 2.155747 38 H 6.851519 5.050509 4.634701 2.667380 3.396670 39 H 6.157500 5.875940 4.619400 2.667713 3.397195 40 H 3.756135 4.032377 2.676904 4.580454 2.144324 41 H 4.848319 7.103302 6.269623 9.803118 6.921691 42 H 7.580030 9.971271 9.580135 13.922538 10.586930 43 H 6.474261 8.684000 8.601405 13.555830 9.809049 44 H 3.044823 4.662683 4.599752 9.536019 5.744226 45 H 2.631287 3.929406 3.454796 7.854721 4.314292 46 H 2.745179 4.782769 4.140808 8.473243 5.014673 47 H 2.699150 4.526637 4.395817 9.381837 5.560755 48 H 3.427842 5.713698 5.375107 10.150681 6.475192 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015682 9.054218 9.000450 7.886263 6.675563 27 C 8.707207 9.619751 9.370688 8.140697 7.048273 28 C 10.084181 11.001255 10.734302 9.485978 8.414386 29 C 10.820561 11.834406 11.695289 10.506545 9.357647 30 C 10.279459 11.387150 11.408386 10.317621 9.086618 31 C 8.923403 10.050458 10.127066 9.085918 7.826813 32 H 8.962048 9.525669 9.241104 8.344318 7.703705 33 H 8.978465 10.028873 10.215386 9.381205 8.253436 34 H 5.150202 6.028448 5.845086 4.704520 3.519367 35 H 6.802329 8.064110 8.377913 7.511606 6.139755 36 H 2.910030 4.235248 5.267263 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136547 1.079655 41 H 8.287257 9.088116 8.706882 7.420469 6.425490 42 H 11.895142 12.900335 12.735467 11.527315 10.398112 43 H 10.990085 12.147996 12.254035 11.213254 9.952413 44 H 6.707646 7.877574 8.207093 7.446333 6.198480 45 H 5.309638 6.355448 6.568302 5.797337 4.631512 46 H 6.363210 7.338825 7.212751 6.061552 4.841854 47 H 6.749461 7.894724 8.044396 7.084392 5.783841 48 H 7.780936 8.868513 8.852847 7.736671 6.467121 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140914 5.140064 5.716471 6.264043 6.259452 33 H 3.391254 4.303584 4.732850 4.444717 3.555421 34 H 3.181807 3.591487 4.973155 5.854941 5.614967 35 H 2.709452 3.938094 4.876509 4.949464 4.038496 36 H 7.235032 8.256946 9.529096 9.938334 9.113071 37 H 8.325916 9.154344 10.513656 11.135368 10.472043 38 H 10.034678 10.647039 12.029442 12.830513 12.335109 39 H 8.102650 8.174851 9.471866 10.586605 10.537714 40 H 5.847097 6.099532 7.447741 8.446290 8.271482 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896752 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898345 4.196985 5.175526 5.236270 4.262831 45 H 3.443814 4.433348 5.668924 6.124803 5.451842 46 H 3.360047 3.611987 4.716924 5.485413 5.324405 47 H 3.996066 4.611343 5.522890 5.913116 5.448204 48 H 2.664160 3.039034 3.795499 4.215043 3.950006 31 32 33 34 35 31 C 0.000000 32 H 5.720870 0.000000 33 H 2.930178 4.152623 0.000000 34 H 4.416303 5.385361 5.244216 0.000000 35 H 2.803853 7.005369 4.399696 3.489752 0.000000 36 H 7.763252 9.346608 8.018267 5.252169 5.199631 37 H 9.097928 9.410002 9.050664 5.697557 6.828507 38 H 10.983885 10.346258 10.833132 7.058341 8.936542 39 H 9.378719 8.349574 9.753875 4.965045 8.038298 40 H 7.068425 7.169735 7.725620 2.692896 5.585119 41 H 3.358287 5.065690 5.002597 3.154106 4.414041 42 H 3.376724 6.947990 5.218446 6.904252 5.946838 43 H 2.129348 6.938440 3.783383 6.532513 4.530009 44 H 2.971435 5.153167 2.542275 3.533465 2.451452 45 H 4.131066 4.681279 3.705974 2.394650 3.255373 46 H 4.353234 7.438341 6.390470 2.554065 3.054014 47 H 4.500983 8.580159 6.691447 3.838823 2.508829 48 H 3.199628 7.596579 5.773617 3.653537 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264130 0.000000 38 H 4.686511 2.449511 0.000000 39 H 6.303710 4.943407 4.291269 0.000000 40 H 4.768321 4.285667 4.942264 2.466164 0.000000 41 H 8.176556 8.845212 10.139108 7.350628 5.424774 42 H 10.993530 12.213387 13.901210 11.568680 9.467824 43 H 9.609602 11.098065 13.062257 11.487125 9.183533 44 H 5.522797 6.718530 8.684790 7.984296 5.778332 45 H 4.826142 5.501581 7.205784 6.319598 4.273348 46 H 5.800374 6.802818 8.359044 6.286949 3.970241 47 H 5.429786 6.937240 8.818648 7.498759 5.131897 48 H 6.718270 8.072713 9.857317 7.990396 5.624840 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656860 6.245737 4.714978 0.000000 45 H 4.478126 7.181688 6.118545 1.767179 0.000000 46 H 3.372017 6.437121 6.187968 4.651475 4.331317 47 H 4.720722 6.816604 6.074785 4.767085 4.906088 48 H 3.316139 5.104186 4.705448 4.427652 4.776664 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389282 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5975694394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5577188193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000022 -0.000021 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 4.86D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 5 cycles NFock= 5 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 0.000000101 0.000005422 0.000002112 2 9 0.000002765 0.000004149 0.000001963 3 9 -0.000002604 -0.000002185 -0.000001131 4 8 -0.000000932 -0.000001297 -0.000000548 5 7 0.000004279 -0.000001278 0.000000235 6 7 0.000004424 -0.000003506 -0.000000730 7 7 0.000007055 -0.000003019 -0.000000284 8 7 -0.000001341 0.000001188 0.000000238 9 7 -0.000003575 -0.000007237 -0.000003246 10 6 0.000005950 -0.000004385 -0.000000850 11 6 0.000006323 -0.000000873 0.000000363 12 6 0.000003063 0.000000605 0.000000627 13 6 0.000000121 0.000000835 0.000000355 14 6 -0.000000992 0.000003080 0.000000980 15 6 -0.000003879 0.000003250 0.000000714 16 6 -0.000000937 0.000003001 0.000001037 17 6 -0.000000274 0.000003874 0.000001455 18 6 -0.000001121 0.000001535 0.000000437 19 6 -0.000003028 -0.000005807 -0.000002422 20 6 -0.000001628 -0.000000271 -0.000000312 21 6 -0.000000911 -0.000000102 -0.000000168 22 6 -0.000001542 -0.000001808 -0.000000859 23 6 -0.000002599 -0.000003901 -0.000001834 24 6 -0.000003368 -0.000004061 -0.000002159 25 6 -0.000002805 -0.000002300 -0.000001262 26 6 0.000000243 0.000000788 0.000000328 27 6 -0.000001174 -0.000000773 -0.000000413 28 6 -0.000001175 -0.000000628 -0.000000539 29 6 -0.000000004 0.000001067 0.000000466 30 6 0.000001321 0.000002708 0.000001239 31 6 0.000001424 0.000002568 0.000001030 32 1 0.000006298 -0.000006393 -0.000001558 33 1 0.000006589 0.000000903 0.000001212 34 1 -0.000001294 -0.000001097 -0.000000663 35 1 -0.000000066 0.000004554 0.000001719 36 1 0.000000087 0.000004545 0.000001737 37 1 0.000000117 0.000001417 0.000000543 38 1 -0.000000827 -0.000001746 -0.000000745 39 1 -0.000004259 -0.000005660 -0.000002698 40 1 -0.000003393 -0.000002454 -0.000001362 41 1 -0.000002147 -0.000002098 -0.000001042 42 1 -0.000000073 0.000001115 0.000000406 43 1 0.000002378 0.000004056 0.000001853 44 1 0.000003930 0.000002269 0.000001414 45 1 0.000002996 -0.000000011 0.000000389 46 1 -0.000004789 0.000001714 0.000000016 47 1 -0.000004741 0.000004871 0.000001218 48 1 -0.000003989 0.000003378 0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007237 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000045 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 81 DE= 0.00D+00 DEPred=-2.77D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00205 0.00230 0.00284 0.00353 0.00687 Eigenvalues --- 0.00845 0.01137 0.01360 0.01689 0.01775 Eigenvalues --- 0.01824 0.01893 0.01957 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02282 0.02289 Eigenvalues --- 0.02301 0.02312 0.02319 0.02329 0.02562 Eigenvalues --- 0.02593 0.02691 0.03472 0.03835 0.04740 Eigenvalues --- 0.04842 0.04976 0.05376 0.05456 0.05594 Eigenvalues --- 0.05697 0.05922 0.06005 0.06532 0.06937 Eigenvalues --- 0.07551 0.08244 0.08463 0.09619 0.12760 Eigenvalues --- 0.14884 0.15515 0.15821 0.15899 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16023 0.16081 0.16164 0.16593 0.17165 Eigenvalues --- 0.19193 0.19478 0.20891 0.22050 0.22260 Eigenvalues --- 0.22838 0.22901 0.23141 0.23642 0.24046 Eigenvalues --- 0.24339 0.24644 0.24886 0.24995 0.25039 Eigenvalues --- 0.25263 0.25652 0.25810 0.26517 0.26638 Eigenvalues --- 0.29490 0.30006 0.30545 0.31292 0.32587 Eigenvalues --- 0.33729 0.34210 0.34854 0.34955 0.35003 Eigenvalues --- 0.35069 0.35128 0.35374 0.35845 0.35949 Eigenvalues --- 0.35987 0.36005 0.36042 0.36064 0.36181 Eigenvalues --- 0.36402 0.36494 0.36636 0.37195 0.38517 Eigenvalues --- 0.39278 0.40428 0.41670 0.42422 0.42922 Eigenvalues --- 0.43252 0.43904 0.46103 0.46303 0.46861 Eigenvalues --- 0.47012 0.47330 0.47621 0.48060 0.48337 Eigenvalues --- 0.48838 0.49449 0.50618 0.52225 0.52886 Eigenvalues --- 0.53474 0.53753 0.54578 0.55805 0.60177 Eigenvalues --- 0.63536 0.67483 1.29213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.77991575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43864 0.56136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 -0.00000 0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 -0.00000 0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 -0.00000 0.00000 1.78470 A7 1.78528 0.00000 -0.00000 0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 -0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 0.00000 1.92738 A13 2.13890 0.00000 -0.00000 0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 0.00000 2.21683 A15 1.97149 0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 -0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 -0.00000 -0.00000 -0.00000 1.91379 A22 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 -0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 -0.00000 0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 -0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 -0.00000 0.00000 1.94178 A28 1.91661 -0.00000 -0.00000 0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 -0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 0.00000 1.91612 A31 1.91171 0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 -0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 -0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 -0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 -0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 -0.00000 -0.00000 -0.00000 2.14660 A42 1.92941 -0.00000 -0.00000 0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 -0.00000 0.00000 2.10537 A44 2.24828 -0.00000 -0.00000 0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 0.00000 1.98931 A46 2.08560 -0.00000 -0.00000 0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 -0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 -0.00000 0.00000 2.11564 A49 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 0.00000 2.07557 A51 2.10835 0.00000 -0.00000 0.00000 -0.00000 2.10835 A52 2.09863 0.00000 -0.00000 0.00000 -0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 0.00000 2.07612 A54 2.08999 -0.00000 -0.00000 0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 -0.00000 0.00000 2.09994 A56 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 -0.00000 0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 0.00000 2.09436 A60 2.08984 -0.00000 -0.00000 0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A63 2.10825 0.00000 -0.00000 0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 -0.00000 0.00000 -0.00000 2.08210 A65 2.09281 -0.00000 0.00000 -0.00000 0.00000 2.09281 A66 2.10358 0.00000 -0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 -0.00000 0.00000 2.13474 A68 2.04485 -0.00000 -0.00000 0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 0.00000 2.08940 A70 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 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-0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 -0.00000 0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 -0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 -0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000028 0.000004 NO Predicted change in Energy=-2.819885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902444 8.102867 6.706420 2 9 0 -1.699272 11.030197 3.033322 3 9 0 2.320433 9.171559 -0.074989 4 8 0 1.177585 8.315598 4.491141 5 7 0 1.079838 11.286284 4.981158 6 7 0 2.365007 11.070276 5.328362 7 7 0 2.159984 13.023989 4.212444 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576365 4.014607 12.029189 10 6 0 2.968600 12.139597 4.846951 11 6 0 0.978609 12.447411 4.314611 12 6 0 0.046890 10.313639 5.240530 13 6 0 0.063549 9.133602 4.239015 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261722 7.089068 3.486857 16 6 0 -1.427504 7.895019 5.824001 17 6 0 -2.170447 7.374836 8.072030 18 6 0 -0.877061 7.027926 7.795430 19 6 0 2.820369 4.524958 11.313525 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208790 6.272130 10.078869 22 6 0 0.686812 5.661127 10.934427 23 6 0 1.889664 5.153234 10.432870 24 6 0 2.180760 5.263838 9.070544 25 6 0 1.275257 5.874578 8.223254 26 6 0 0.192238 9.629926 2.811446 27 6 0 1.221020 9.172602 1.994430 28 6 0 1.316975 9.629085 0.693062 29 6 0 0.422668 10.534041 0.153057 30 6 0 -0.605851 11.000356 0.960018 31 6 0 -0.699047 10.542223 2.258828 32 1 0 4.029073 12.289094 4.964782 33 1 0 0.039474 12.822862 3.943771 34 1 0 0.993770 7.855465 5.327937 35 1 0 -2.085063 8.974374 4.124948 36 1 0 -2.727325 7.232077 8.981704 37 1 0 -1.126504 6.675031 10.482834 38 1 0 0.465383 5.580099 11.988531 39 1 0 3.109682 4.870398 8.684141 40 1 0 1.494088 5.955013 7.169073 41 1 0 1.937964 8.466336 2.381125 42 1 0 0.532955 10.865644 -0.868445 43 1 0 -1.330827 11.713260 0.596405 44 1 0 -0.907590 10.831379 5.208794 45 1 0 0.198778 9.920679 6.242960 46 1 0 -0.410923 6.452186 3.721431 47 1 0 -2.176946 6.517094 3.627396 48 1 0 -1.196981 7.386885 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848559 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647510 4.215518 4.784174 0.000000 5 N 5.382308 3.403396 5.619231 3.012415 0.000000 6 N 6.200855 4.667675 5.727418 3.114348 1.348655 7 N 7.487692 4.501043 5.766198 4.817855 2.185693 8 N 2.551119 5.225410 7.391481 2.794645 4.523119 9 N 9.328490 12.568870 13.216757 9.004157 10.429990 10 C 7.363557 5.129235 5.784018 4.237606 2.076915 11 C 6.297491 3.289567 5.639174 4.140367 1.342665 12 C 3.966727 2.904188 5.893054 2.414999 1.442322 13 C 3.993446 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753044 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300910 17 C 1.711941 6.242776 9.474710 4.991704 5.951241 18 C 2.538429 6.274701 8.761428 4.098535 5.466552 19 C 8.171747 11.458929 12.310121 7.975751 9.425701 20 C 3.975516 7.546835 9.489563 4.772257 6.241995 21 C 4.688368 8.631366 10.858384 6.109051 7.265602 22 C 6.059778 9.846206 11.670437 6.985915 8.199895 23 C 6.749153 10.108040 11.258223 6.768437 8.245683 24 C 6.283958 9.206171 9.946384 5.593793 7.362402 25 C 4.971845 7.897064 8.990179 4.460581 6.311572 26 C 5.203824 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661711 28 C 7.502886 4.066654 1.343935 4.021204 4.603293 29 C 7.740384 3.611749 2.347312 4.930554 4.930345 30 C 6.833075 2.344152 3.602621 4.780941 4.369539 31 C 5.530505 1.355880 4.054957 3.669173 3.336037 32 H 8.282737 6.174893 6.167476 4.913654 3.115106 33 H 6.210110 2.658158 5.889416 4.680848 2.125935 34 H 4.140279 4.753595 5.716970 0.972490 3.449375 35 H 2.844579 2.359426 6.089889 3.348575 4.011810 36 H 2.442511 7.132030 10.548229 6.048759 6.850946 37 H 4.410667 8.648166 11.383394 6.625758 7.509996 38 H 6.753319 10.704442 12.722748 8.012555 9.057670 39 H 7.106750 9.643699 9.790059 5.760525 7.680882 40 H 4.914958 7.284193 7.969031 3.583832 5.777631 41 H 6.501525 4.497581 2.583818 2.247903 3.930479 42 H 8.764329 4.498188 2.587387 5.970213 5.890150 43 H 7.268920 2.557516 4.499190 5.745015 5.021919 44 H 3.696905 2.323568 6.410420 3.345464 2.051494 45 H 3.624474 3.890424 6.706644 2.569672 2.057496 46 H 4.224048 4.805364 5.410000 2.566732 5.213231 47 H 3.538560 4.577029 6.401583 3.903018 5.931652 48 H 4.648393 3.725027 4.678876 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849095 6.687456 0.000000 9 N 9.805659 12.011520 7.606903 0.000000 10 C 1.318912 1.355953 6.150980 10.861372 0.000000 11 C 2.201430 1.318532 5.760399 11.720718 2.082834 12 C 2.440058 3.587216 3.289151 9.910646 3.467768 13 C 3.199077 4.419373 2.954253 9.961466 4.224324 14 C 4.643877 5.818384 2.463369 10.008404 5.715313 15 C 5.691601 6.888965 3.133192 10.287412 6.727059 16 C 4.971022 6.463244 1.301480 8.865702 6.188441 17 C 6.461760 8.097034 2.300805 7.744424 7.714524 18 C 5.739166 7.616705 1.376340 6.843816 7.043565 19 C 8.880919 11.094818 6.465149 1.159381 9.991060 20 C 6.218577 8.288064 2.455724 5.377841 7.513928 21 C 7.225923 9.252764 3.729503 4.819497 8.479148 22 C 7.968889 10.078047 4.867718 3.501293 9.177935 23 C 7.829006 10.035714 5.070850 2.586439 9.009765 24 C 6.910325 9.155409 4.228682 3.501696 8.107743 25 C 6.046754 8.245206 2.849258 4.820761 7.315552 26 C 3.623590 4.165871 4.410381 11.311539 4.260272 27 C 4.003121 4.542513 5.168121 11.526012 4.471463 28 C 4.966025 4.962064 6.510772 12.850486 5.126922 29 C 5.553739 5.069194 7.179011 13.910117 5.576040 30 C 5.283305 4.724744 6.658580 13.741113 5.402112 31 C 4.369132 4.260263 5.336462 12.503955 4.764622 32 H 2.094474 2.144663 6.881644 10.889350 1.077422 33 H 3.224400 2.146904 6.089141 12.468719 3.140440 34 H 3.495040 5.414612 1.963203 8.144248 4.741845 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349186 8.954210 3.340512 7.705569 8.580414 37 H 7.620854 9.509367 4.075697 5.620147 8.854069 38 H 8.837900 10.897280 5.825664 3.482906 10.014753 39 H 7.089026 9.347677 4.861877 3.484182 8.221022 40 H 5.505691 7.691261 2.492031 5.632210 6.768716 41 H 3.955892 4.916831 4.920316 10.751158 4.542616 42 H 6.465192 5.755094 8.247497 14.918043 6.342009 43 H 6.038546 5.194180 7.413557 14.630733 6.060856 44 H 3.283483 3.900033 3.763834 10.634473 4.106971 45 H 2.617368 4.195219 2.695276 8.931418 3.813706 46 H 5.622701 7.073842 2.924819 9.532005 6.710783 47 H 6.652375 7.841615 3.442815 10.485855 7.718582 48 H 5.881065 6.795665 4.132941 11.228253 6.762006 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438660 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054486 4.644410 4.772421 3.903910 4.683082 18 C 6.703016 4.263462 4.238715 3.656582 4.326142 19 C 10.730430 8.836418 8.881911 8.881637 9.192108 20 C 7.544257 5.242697 5.250234 4.912801 5.438269 21 C 8.530574 6.309414 6.508924 6.131034 6.725376 22 C 9.484765 7.380775 7.568030 7.321332 7.829566 23 C 9.563897 7.548907 7.585635 7.508455 7.869294 24 C 8.698723 6.687518 6.542272 6.558382 6.808796 25 C 7.652949 5.487330 5.288065 5.200208 5.508603 26 C 3.288785 2.527655 1.516856 2.516161 3.004354 27 C 4.020744 3.635617 2.525752 3.555135 3.568257 28 C 4.601421 4.770869 3.793463 4.696252 4.572380 29 C 4.613956 5.106091 4.334196 5.072474 5.081263 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701133 4.708876 5.897311 34 H 4.702450 2.635687 1.919557 2.480672 3.010678 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919307 5.584683 5.822188 4.936930 5.688742 37 H 8.706253 6.488303 6.815136 6.306692 7.009523 38 H 10.310792 8.253306 8.534861 8.253694 8.805586 39 H 9.002522 7.132183 6.871170 7.025580 7.144469 40 H 7.110900 4.981092 4.553582 4.566514 4.737012 41 H 4.528542 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037553 43 H 4.438190 5.042314 4.676273 5.095198 5.453681 44 H 2.639862 1.086321 2.183123 2.664020 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182668 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140473 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828304 7.188271 6.530940 10.535845 7.363989 28 C 6.071712 8.467167 7.875496 11.878827 8.740175 29 C 6.522820 8.911507 8.508114 12.900159 9.518454 30 C 5.828942 8.134683 7.910538 12.683251 9.047372 31 C 4.499867 6.781643 6.560178 11.427218 7.714893 32 H 7.058356 8.499352 7.730628 10.101946 8.036097 33 H 5.474571 7.183820 7.018304 11.441235 8.011364 34 H 2.471885 4.215842 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667712 3.397195 40 H 3.756134 4.032374 2.676903 4.580454 2.144324 41 H 4.848317 7.103296 6.269616 9.803105 6.921681 42 H 7.580029 9.971269 9.580133 13.922533 10.586927 43 H 6.474262 8.684000 8.601407 13.555839 9.809053 44 H 3.044832 4.662683 4.599768 9.536056 5.744251 45 H 2.631277 3.929382 3.454795 7.854755 4.314306 46 H 2.745179 4.782774 4.140801 8.473214 5.014656 47 H 2.699150 4.526647 4.395811 9.381809 5.560741 48 H 3.427843 5.713703 5.375103 10.150658 6.475181 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015676 9.054214 9.000452 7.886270 6.675570 27 C 8.707196 9.619739 9.370681 8.140695 7.048273 28 C 10.084170 11.001243 10.734294 9.485974 8.414384 29 C 10.820554 11.834399 11.695286 10.506545 9.357648 30 C 10.279457 11.387150 11.408390 10.317629 9.086625 31 C 8.923402 10.050459 10.127072 9.085929 7.826823 32 H 8.961988 9.525614 9.241080 8.344325 7.703711 33 H 8.978483 10.028897 10.215420 9.381245 8.253471 34 H 5.150190 6.028439 5.845085 4.704527 3.519376 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287241 9.088100 8.706869 7.420463 6.425485 42 H 11.895135 12.900327 12.735462 11.527314 10.398112 43 H 10.990086 12.147999 12.254042 11.213264 9.952422 44 H 6.707661 7.877594 8.207127 7.446376 6.198521 45 H 5.309635 6.355456 6.568331 5.797383 4.631555 46 H 6.363199 7.338809 7.212724 6.061518 4.841823 47 H 6.749456 7.894713 8.044371 7.084356 5.783808 48 H 7.780929 8.868502 8.852827 7.736646 6.467098 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140947 5.140105 5.716530 6.264109 6.259513 33 H 3.391215 4.303532 4.732793 4.444666 3.555384 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235027 8.256940 9.529092 9.938332 9.113069 37 H 8.325904 9.154329 10.513642 11.135358 10.472036 38 H 10.034670 10.647025 12.029427 12.830504 12.335106 39 H 8.102662 8.174854 9.471866 10.586609 10.537725 40 H 5.847111 6.099539 7.447744 8.446296 8.271492 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175522 5.236265 4.262827 45 H 3.443816 4.433351 5.668929 6.124807 5.451844 46 H 3.360046 3.611984 4.716920 5.485408 5.324401 47 H 3.996065 4.611342 5.522888 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215039 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720915 0.000000 33 H 2.930148 4.152623 0.000000 34 H 4.416303 5.385352 5.244200 0.000000 35 H 2.803854 7.005380 4.399698 3.489750 0.000000 36 H 7.763250 9.346550 8.018281 5.252159 5.199632 37 H 9.097922 9.409920 9.050673 5.697540 6.828508 38 H 10.983884 10.346186 10.833152 7.058329 8.936544 39 H 9.378735 8.349609 9.753921 4.965059 8.038298 40 H 7.068440 7.169772 7.725660 2.692919 5.585119 41 H 3.358287 5.065719 5.002545 3.154103 4.414042 42 H 3.376724 6.948063 5.218395 6.904250 5.946839 43 H 2.129348 6.938503 3.783358 6.532513 4.530009 44 H 2.971431 5.153166 2.542286 3.533473 2.451455 45 H 4.131067 4.681270 3.705984 2.394658 3.255364 46 H 4.353231 7.438345 6.390446 2.554059 3.054014 47 H 4.500981 8.580167 6.691437 3.838817 2.508830 48 H 3.199625 7.596601 5.773591 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264137 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768317 4.285667 4.942264 2.466164 0.000000 41 H 8.176549 8.845193 10.139089 7.350626 5.424778 42 H 10.993528 12.213377 13.901201 11.568681 9.467827 43 H 9.609602 11.098062 13.062257 11.487138 9.183545 44 H 5.522795 6.718530 8.684805 7.984347 5.778381 45 H 4.826114 5.501558 7.205783 6.319657 4.273408 46 H 5.800381 6.802815 8.359031 6.286908 3.970199 47 H 5.429800 6.937248 8.818642 7.498714 5.131851 48 H 6.718278 8.072713 9.857309 7.990364 5.624810 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372015 6.437116 6.187964 4.651478 4.331314 47 H 4.720722 6.816600 6.074781 4.767089 4.906081 48 H 3.316140 5.104182 4.705443 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973270436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574764290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000016 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3488 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1268 224. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000098 0.000005394 0.000002066 2 9 0.000002795 0.000004143 0.000001941 3 9 -0.000002561 -0.000002205 -0.000001166 4 8 -0.000001012 -0.000001248 -0.000000603 5 7 0.000004532 -0.000001115 0.000000126 6 7 0.000004438 -0.000003599 -0.000000778 7 7 0.000006943 -0.000002930 -0.000000138 8 7 -0.000001358 0.000001190 0.000000269 9 7 -0.000003512 -0.000007255 -0.000003153 10 6 0.000005964 -0.000004529 -0.000000926 11 6 0.000006237 -0.000000809 0.000000467 12 6 0.000003025 0.000000550 0.000000616 13 6 0.000000254 0.000000695 0.000000293 14 6 -0.000001063 0.000003067 0.000001006 15 6 -0.000003846 0.000003276 0.000000732 16 6 -0.000000903 0.000003026 0.000001027 17 6 -0.000000328 0.000003818 0.000001395 18 6 -0.000001083 0.000001598 0.000000430 19 6 -0.000003390 -0.000005575 -0.000002816 20 6 -0.000001606 -0.000000288 -0.000000306 21 6 -0.000000896 -0.000000134 -0.000000103 22 6 -0.000001245 -0.000001966 -0.000000953 23 6 -0.000002520 -0.000003952 -0.000001754 24 6 -0.000003352 -0.000004102 -0.000001796 25 6 -0.000002757 -0.000002320 -0.000001242 26 6 0.000000207 0.000000856 0.000000338 27 6 -0.000001172 -0.000000762 -0.000000433 28 6 -0.000001181 -0.000000658 -0.000000399 29 6 -0.000000019 0.000001096 0.000000414 30 6 0.000001350 0.000002715 0.000001203 31 6 0.000001403 0.000002583 0.000001141 32 1 0.000006312 -0.000006392 -0.000001589 33 1 0.000006574 0.000000865 0.000001221 34 1 -0.000001269 -0.000001132 -0.000000589 35 1 -0.000000091 0.000004571 0.000001714 36 1 0.000000073 0.000004562 0.000001740 37 1 0.000000078 0.000001404 0.000000536 38 1 -0.000000854 -0.000001743 -0.000000793 39 1 -0.000004311 -0.000005604 -0.000002704 40 1 -0.000003389 -0.000002422 -0.000001386 41 1 -0.000002159 -0.000002107 -0.000001080 42 1 -0.000000084 0.000001122 0.000000401 43 1 0.000002388 0.000004058 0.000001853 44 1 0.000003867 0.000002258 0.000001363 45 1 0.000002981 0.000000044 0.000000434 46 1 -0.000004795 0.000001709 0.000000018 47 1 -0.000004755 0.000004848 0.000001209 48 1 -0.000004007 0.000003399 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007255 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000035 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 82 DE= -4.37D-11 DEPred=-2.82D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00144 0.00235 0.00308 0.00362 0.00692 Eigenvalues --- 0.00846 0.01143 0.01370 0.01689 0.01778 Eigenvalues --- 0.01829 0.01900 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02282 0.02290 Eigenvalues --- 0.02301 0.02312 0.02319 0.02330 0.02579 Eigenvalues --- 0.02593 0.02696 0.03473 0.03857 0.04743 Eigenvalues --- 0.04844 0.04985 0.05381 0.05461 0.05595 Eigenvalues --- 0.05698 0.05943 0.06030 0.06539 0.07017 Eigenvalues --- 0.07561 0.08287 0.08503 0.09623 0.12773 Eigenvalues --- 0.14896 0.15571 0.15832 0.15899 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16018 Eigenvalues --- 0.16025 0.16085 0.16164 0.16609 0.17165 Eigenvalues --- 0.19216 0.19476 0.20938 0.22050 0.22274 Eigenvalues --- 0.22866 0.22913 0.23153 0.23646 0.24045 Eigenvalues --- 0.24350 0.24662 0.24892 0.24997 0.25043 Eigenvalues --- 0.25271 0.25641 0.25824 0.26566 0.26649 Eigenvalues --- 0.29541 0.30003 0.30569 0.31310 0.32609 Eigenvalues --- 0.33729 0.34175 0.34864 0.34962 0.35007 Eigenvalues --- 0.35078 0.35131 0.35377 0.35847 0.35950 Eigenvalues --- 0.35988 0.36004 0.36040 0.36067 0.36186 Eigenvalues --- 0.36402 0.36494 0.36637 0.37200 0.38519 Eigenvalues --- 0.39307 0.40404 0.41700 0.42434 0.42933 Eigenvalues --- 0.43276 0.43936 0.46115 0.46305 0.46874 Eigenvalues --- 0.47037 0.47329 0.47624 0.48067 0.48351 Eigenvalues --- 0.48839 0.49452 0.50629 0.52245 0.52917 Eigenvalues --- 0.53565 0.53763 0.54591 0.55823 0.60187 Eigenvalues --- 0.63572 0.67462 1.29238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.98964723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64688 0.35312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 -0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 -0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60856 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.545582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902449 8.102856 6.706415 2 9 0 -1.699267 11.030202 3.033329 3 9 0 2.320426 9.171558 -0.074994 4 8 0 1.177583 8.315590 4.491136 5 7 0 1.079845 11.286278 4.981156 6 7 0 2.365018 11.070265 5.328345 7 7 0 2.159987 13.023986 4.212443 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576367 4.014625 12.029199 10 6 0 2.968608 12.139588 4.846936 11 6 0 0.978612 12.447411 4.314619 12 6 0 0.046898 10.313634 5.240531 13 6 0 0.063550 9.133599 4.239014 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261729 7.089071 3.486855 16 6 0 -1.427506 7.895017 5.824000 17 6 0 -2.170452 7.374825 8.072026 18 6 0 -0.877063 7.027922 7.795429 19 6 0 2.820371 4.524971 11.313532 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208799 6.272117 10.078867 22 6 0 0.686803 5.661118 10.934427 23 6 0 1.889665 5.153242 10.432875 24 6 0 2.180768 5.263859 9.070551 25 6 0 1.275264 5.874595 8.223260 26 6 0 0.192238 9.629926 2.811446 27 6 0 1.221017 9.172599 1.994427 28 6 0 1.316971 9.629086 0.693060 29 6 0 0.422666 10.534046 0.153059 30 6 0 -0.605850 11.000363 0.960023 31 6 0 -0.699045 10.542227 2.258832 32 1 0 4.029083 12.289081 4.964757 33 1 0 0.039475 12.822867 3.943791 34 1 0 0.993770 7.855458 5.327933 35 1 0 -2.085062 8.974378 4.124951 36 1 0 -2.727332 7.232061 8.981698 37 1 0 -1.126522 6.675005 10.482829 38 1 0 0.465367 5.580080 11.988529 39 1 0 3.109698 4.870432 8.684152 40 1 0 1.494102 5.955040 7.169081 41 1 0 1.937958 8.466329 2.381118 42 1 0 0.532952 10.865651 -0.868442 43 1 0 -1.330823 11.713270 0.596414 44 1 0 -0.907582 10.831375 5.208801 45 1 0 0.198790 9.920671 6.242960 46 1 0 -0.410931 6.452186 3.721426 47 1 0 -2.176955 6.517099 3.627394 48 1 0 -1.196989 7.386889 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848563 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647513 4.215518 4.784174 0.000000 5 N 5.382320 3.403391 5.619229 3.012418 0.000000 6 N 6.200871 4.667667 5.727404 3.114346 1.348655 7 N 7.487702 4.501036 5.766200 4.817861 2.185693 8 N 2.551119 5.225407 7.391483 2.794644 4.523116 9 N 9.328490 12.568863 13.216764 9.004157 10.429980 10 C 7.363571 5.129226 5.784007 4.237608 2.076915 11 C 6.297498 3.289562 5.639182 4.140373 1.342665 12 C 3.966737 2.904187 5.893054 2.415000 1.442322 13 C 3.993451 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753038 3.991196 5.464005 2.909154 5.033136 16 C 1.731274 4.206077 7.104554 2.956331 4.300912 17 C 1.711941 6.242777 9.474712 4.991708 5.951250 18 C 2.538429 6.274700 8.761430 4.098537 5.466554 19 C 8.171747 11.458923 12.310128 7.975752 9.425693 20 C 3.975516 7.546832 9.489567 4.772259 6.241994 21 C 4.688367 8.631366 10.858391 6.109057 7.265610 22 C 6.059777 9.846204 11.670444 6.985920 8.199899 23 C 6.749154 10.108034 11.258229 6.768438 8.245676 24 C 6.283959 9.206163 9.946387 5.593790 7.362385 25 C 4.971846 7.897057 8.990181 4.460577 6.311556 26 C 5.203827 2.363852 3.615359 2.349414 2.870365 27 C 6.352177 3.613595 2.343332 2.640059 3.661710 28 C 7.502887 4.066654 1.343935 4.021204 4.603290 29 C 7.740385 3.611749 2.347312 4.930554 4.930341 30 C 6.833077 2.344152 3.602621 4.780941 4.369534 31 C 5.530508 1.355880 4.054957 3.669173 3.336033 32 H 8.282753 6.174883 6.167459 4.913654 3.115106 33 H 6.210114 2.658159 5.889433 4.680857 2.125936 34 H 4.140283 4.753594 5.716971 0.972490 3.449375 35 H 2.844579 2.359426 6.089889 3.348574 4.011809 36 H 2.442511 7.132032 10.548231 6.048764 6.850957 37 H 4.410666 8.648169 11.383403 6.625768 7.510014 38 H 6.753318 10.704442 12.722757 8.012563 9.057680 39 H 7.106751 9.643688 9.790060 5.760517 7.680857 40 H 4.914960 7.284183 7.969029 3.583820 5.777606 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498189 2.587387 5.970213 5.890146 43 H 7.268921 2.557517 4.499190 5.745015 5.021913 44 H 3.696912 2.323569 6.410422 3.345464 2.051493 45 H 3.624490 3.890425 6.706642 2.569671 2.057496 46 H 4.224042 4.805364 5.410000 2.566731 5.213232 47 H 3.538550 4.577030 6.401583 3.903017 5.931651 48 H 4.648387 3.725028 4.678876 3.271170 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849095 6.687455 0.000000 9 N 9.805654 12.011511 7.606904 0.000000 10 C 1.318912 1.355953 6.150980 10.861367 0.000000 11 C 2.201430 1.318532 5.760395 11.720706 2.082834 12 C 2.440058 3.587216 3.289145 9.910635 3.467768 13 C 3.199073 4.419374 2.954251 9.961463 4.224322 14 C 4.643876 5.818384 2.463370 10.008405 5.715312 15 C 5.691598 6.888966 3.133196 10.287421 6.727057 16 C 4.971026 6.463246 1.301480 8.865702 6.188445 17 C 6.461776 8.097043 2.300805 7.744424 7.714539 18 C 5.739174 7.616708 1.376340 6.843816 7.043573 19 C 8.880916 11.094810 6.465149 1.159381 9.991057 20 C 6.218582 8.288063 2.455724 5.377841 7.513933 21 C 7.225941 9.252774 3.729504 4.819497 8.479165 22 C 7.968903 10.078053 4.867718 3.501292 9.177949 23 C 7.829006 10.035709 5.070850 2.586439 9.009764 24 C 6.910311 9.155393 4.228682 3.501696 8.107729 25 C 6.046741 8.245192 2.849258 4.820761 7.315539 26 C 3.623580 4.165871 4.410380 11.311538 4.260265 27 C 4.003110 4.542516 5.168122 11.526015 4.471455 28 C 4.966011 4.962065 6.510773 12.850490 5.126911 29 C 5.553724 5.069190 7.179012 13.910118 5.576026 30 C 5.283292 4.724737 6.658579 13.741111 5.402099 31 C 4.369121 4.260258 5.336461 12.503952 4.764612 32 H 2.094474 2.144663 6.881645 10.889349 1.077422 33 H 3.224400 2.146904 6.089136 12.468703 3.140440 34 H 3.495039 5.414616 1.963204 8.144248 4.741847 35 H 5.064002 5.867489 3.314918 10.914581 6.006613 36 H 7.349205 8.954221 3.340512 7.705568 8.580431 37 H 7.620883 9.509387 4.075698 5.620147 8.854098 38 H 8.837921 10.897293 5.825664 3.482905 10.014775 39 H 7.088999 9.347651 4.861877 3.484182 8.220995 40 H 5.505663 7.691236 2.492031 5.632210 6.768690 41 H 3.955883 4.916837 4.920318 10.751163 4.542612 42 H 6.465176 5.755089 8.247497 14.918045 6.341993 43 H 6.038533 5.194170 7.413556 14.630729 6.060841 44 H 3.283484 3.900032 3.763826 10.634459 4.106971 45 H 2.617371 4.195218 2.695271 8.931404 3.813708 46 H 5.622699 7.073845 2.924825 9.532017 6.710783 47 H 6.652373 7.841615 3.442820 10.485867 7.718580 48 H 5.881059 6.795665 4.132945 11.228262 6.762001 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438663 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866526 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054491 4.644416 4.772424 3.903910 4.683079 18 C 6.703016 4.263462 4.238715 3.656583 4.326143 19 C 10.730419 8.836408 8.881909 8.881639 9.192117 20 C 7.544253 5.242693 5.250233 4.912802 5.438273 21 C 8.530578 6.309417 6.508927 6.131035 6.725378 22 C 9.484765 7.380774 7.568032 7.321334 7.829570 23 C 9.563889 7.548898 7.585634 7.508456 7.869302 24 C 8.698706 6.687502 6.542266 6.558383 6.808807 25 C 7.652933 5.487315 5.288059 5.200209 5.508613 26 C 3.288789 2.527654 1.516856 2.516161 3.004354 27 C 4.020752 3.635617 2.525752 3.555135 3.568257 28 C 4.601427 4.770869 3.793463 4.696252 4.572380 29 C 4.613959 5.106091 4.334196 5.072474 5.081264 30 C 3.982183 4.384111 3.832060 4.406651 4.702474 31 C 3.266576 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119494 6.636144 7.564192 33 H 1.077247 2.824507 3.701140 4.708878 5.897316 34 H 4.702453 2.635685 1.919556 2.480673 3.010680 35 H 4.635087 2.753794 2.157521 1.089632 2.153933 36 H 7.919313 5.584691 5.822192 4.936930 5.688738 37 H 8.706267 6.488314 6.815143 6.306693 7.009521 38 H 10.310798 8.253310 8.534866 8.253695 8.805588 39 H 9.002497 7.132161 6.871161 7.025581 7.144483 40 H 7.110877 4.981069 4.553571 4.566515 4.737026 41 H 4.528551 3.894212 2.722211 3.780572 3.654791 42 H 5.437343 6.153091 5.413544 6.115784 6.037553 43 H 4.438187 5.042314 4.676272 5.095198 5.453682 44 H 2.639860 1.086321 2.183123 2.664019 4.134653 45 H 3.272772 1.087361 2.157213 2.846156 4.212742 46 H 6.182672 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818014 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446765 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709261 1.398247 26 C 3.835226 6.192050 5.723103 10.259294 6.735350 27 C 4.828304 7.188273 6.530942 10.535848 7.363992 28 C 6.071712 8.467169 7.875498 11.878831 8.740178 29 C 6.522821 8.911508 8.508115 12.900160 9.518455 30 C 5.828942 8.134684 7.910538 12.683250 9.047372 31 C 4.499867 6.781644 6.560178 11.427215 7.714892 32 H 7.058361 8.499369 7.730638 10.101947 8.036105 33 H 5.474570 7.183819 7.018300 11.441221 8.011356 34 H 2.471887 4.215846 3.205209 7.089147 3.804147 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718733 2.721930 4.570631 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396670 39 H 6.157499 5.875940 4.619400 2.667712 3.397195 40 H 3.756134 4.032376 2.676903 4.580454 2.144324 41 H 4.848317 7.103298 6.269619 9.803110 6.921685 42 H 7.580029 9.971270 9.580134 13.922535 10.586928 43 H 6.474262 8.684000 8.601407 13.555836 9.809052 44 H 3.044830 4.662686 4.599764 9.536042 5.744242 45 H 2.631280 3.929392 3.454796 7.854741 4.314301 46 H 2.745179 4.782771 4.140803 8.473225 5.014663 47 H 2.699150 4.526642 4.395813 9.381820 5.560746 48 H 3.427842 5.713701 5.375104 10.150667 6.475185 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015680 9.054217 9.000451 7.886266 6.675566 27 C 8.707201 9.619745 9.370684 8.140695 7.048272 28 C 10.084175 11.001249 10.734297 9.485974 8.414383 29 C 10.820558 11.834403 11.695287 10.506544 9.357647 30 C 10.279459 11.387151 11.408388 10.317625 9.086622 31 C 8.923404 10.050460 10.127070 9.085924 7.826818 32 H 8.962011 9.525633 9.241083 8.344313 7.703700 33 H 8.978482 10.028892 10.215408 9.381226 8.253455 34 H 5.150196 6.028443 5.845086 4.704524 3.519371 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910031 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287248 9.088107 8.706874 7.420464 6.425486 42 H 11.895139 12.900331 12.735464 11.527314 10.398111 43 H 10.990087 12.147999 12.254039 11.213260 9.952417 44 H 6.707658 7.877589 8.207114 7.446358 6.198504 45 H 5.309639 6.355455 6.568320 5.797362 4.631535 46 H 6.363203 7.338814 7.212735 6.061532 4.841836 47 H 6.749456 7.894716 8.044381 7.084372 5.783823 48 H 7.780931 8.868506 8.852835 7.736656 6.467107 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140937 5.140093 5.716513 6.264090 6.259495 33 H 3.391226 4.303547 4.732809 4.444680 3.555395 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938094 4.876509 4.949464 4.038496 36 H 7.235029 8.256943 9.529094 9.938333 9.113070 37 H 8.325911 9.154337 10.513649 11.135364 10.472041 38 H 10.034675 10.647032 12.029435 12.830509 12.335109 39 H 8.102656 8.174851 9.471864 10.586606 10.537719 40 H 5.847103 6.099534 7.447740 8.446292 8.271486 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896752 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175524 5.236267 4.262829 45 H 3.443815 4.433350 5.668927 6.124806 5.451843 46 H 3.360046 3.611984 4.716921 5.485409 5.324402 47 H 3.996065 4.611342 5.522888 5.913113 5.448201 48 H 2.664159 3.039033 3.795496 4.215040 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720902 0.000000 33 H 2.930157 4.152622 0.000000 34 H 4.416303 5.385354 5.244204 0.000000 35 H 2.803853 7.005377 4.399698 3.489750 0.000000 36 H 7.763251 9.346572 8.018281 5.252164 5.199632 37 H 9.097927 9.409954 9.050678 5.697549 6.828509 38 H 10.983887 10.346214 10.833151 7.058335 8.936544 39 H 9.378727 8.349582 9.753897 4.965052 8.038297 40 H 7.068431 7.169746 7.725638 2.692907 5.585118 41 H 3.358287 5.065710 5.002560 3.154104 4.414041 42 H 3.376724 6.948042 5.218409 6.904251 5.946838 43 H 2.129348 6.938485 3.783365 6.532513 4.530009 44 H 2.971432 5.153166 2.542284 3.533470 2.451455 45 H 4.131067 4.681273 3.705982 2.394655 3.255367 46 H 4.353232 7.438343 6.390453 2.554061 3.054014 47 H 4.500981 8.580164 6.691440 3.838819 2.508829 48 H 3.199626 7.596594 5.773599 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264133 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303709 4.943407 4.291269 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845202 10.139098 7.350625 5.424774 42 H 10.993529 12.213383 13.901206 11.568679 9.467824 43 H 9.609603 11.098066 13.062259 11.487131 9.183538 44 H 5.522798 6.718536 8.684803 7.984325 5.778358 45 H 4.826127 5.501572 7.205787 6.319630 4.273379 46 H 5.800378 6.802815 8.359035 6.286925 3.970218 47 H 5.429793 6.937242 8.818642 7.498734 5.131872 48 H 6.718274 8.072712 9.857312 7.990377 5.624823 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245734 4.714975 0.000000 45 H 4.478129 7.181691 6.118546 1.767180 0.000000 46 H 3.372015 6.437117 6.187965 4.651478 4.331315 47 H 4.720722 6.816601 6.074782 4.767088 4.906083 48 H 3.316139 5.104183 4.705445 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973741269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575235112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000003 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1363 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 0.000005408 0.000002044 2 9 0.000002807 0.000004138 0.000001924 3 9 -0.000002524 -0.000002217 -0.000001187 4 8 -0.000001027 -0.000001263 -0.000000579 5 7 0.000004475 -0.000001309 0.000000195 6 7 0.000004291 -0.000003467 -0.000000744 7 7 0.000007206 -0.000002884 -0.000000183 8 7 -0.000001441 0.000001195 0.000000229 9 7 -0.000003585 -0.000007227 -0.000003227 10 6 0.000005999 -0.000004474 -0.000000935 11 6 0.000006126 -0.000000982 0.000000501 12 6 0.000003054 0.000000597 0.000000598 13 6 0.000000244 0.000000863 0.000000294 14 6 -0.000001058 0.000003054 0.000001027 15 6 -0.000003845 0.000003258 0.000000726 16 6 -0.000000890 0.000003020 0.000000998 17 6 -0.000000261 0.000003814 0.000001424 18 6 -0.000001082 0.000001567 0.000000500 19 6 -0.000002994 -0.000005824 -0.000002446 20 6 -0.000001596 -0.000000283 -0.000000328 21 6 -0.000000875 -0.000000109 -0.000000180 22 6 -0.000001489 -0.000001837 -0.000000866 23 6 -0.000002690 -0.000003860 -0.000001829 24 6 -0.000003335 -0.000004079 -0.000002122 25 6 -0.000002860 -0.000002284 -0.000001249 26 6 0.000000137 0.000000890 0.000000332 27 6 -0.000001217 -0.000000732 -0.000000388 28 6 -0.000001245 -0.000000598 -0.000000427 29 6 0.000000006 0.000001074 0.000000406 30 6 0.000001344 0.000002683 0.000001259 31 6 0.000001513 0.000002486 0.000001157 32 1 0.000006286 -0.000006384 -0.000001577 33 1 0.000006536 0.000000887 0.000001168 34 1 -0.000001247 -0.000001132 -0.000000608 35 1 -0.000000082 0.000004548 0.000001725 36 1 0.000000076 0.000004569 0.000001741 37 1 0.000000100 0.000001419 0.000000546 38 1 -0.000000819 -0.000001743 -0.000000764 39 1 -0.000004267 -0.000005658 -0.000002693 40 1 -0.000003388 -0.000002450 -0.000001359 41 1 -0.000002135 -0.000002112 -0.000001077 42 1 -0.000000087 0.000001116 0.000000411 43 1 0.000002369 0.000004066 0.000001837 44 1 0.000003933 0.000002229 0.000001373 45 1 0.000002981 0.000000073 0.000000373 46 1 -0.000004813 0.000001718 0.000000011 47 1 -0.000004749 0.000004847 0.000001204 48 1 -0.000004008 0.000003388 0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007227 RMS 0.000002682 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 0.000000034 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 83 DE= 6.82D-12 DEPred=-7.55D-12 R=-9.04D-01 Trust test=-9.04D-01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00206 0.00230 0.00281 0.00354 0.00687 Eigenvalues --- 0.00846 0.01137 0.01362 0.01688 0.01773 Eigenvalues --- 0.01825 0.01894 0.01958 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02275 0.02282 0.02289 Eigenvalues --- 0.02301 0.02312 0.02319 0.02330 0.02562 Eigenvalues --- 0.02593 0.02691 0.03471 0.03829 0.04740 Eigenvalues --- 0.04842 0.04977 0.05380 0.05453 0.05594 Eigenvalues --- 0.05697 0.05927 0.06005 0.06532 0.06932 Eigenvalues --- 0.07548 0.08234 0.08463 0.09619 0.12760 Eigenvalues --- 0.14870 0.15517 0.15818 0.15900 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16016 Eigenvalues --- 0.16024 0.16082 0.16164 0.16587 0.17168 Eigenvalues --- 0.19201 0.19470 0.20953 0.22049 0.22270 Eigenvalues --- 0.22830 0.22906 0.23150 0.23642 0.24049 Eigenvalues --- 0.24349 0.24653 0.24890 0.24995 0.25041 Eigenvalues --- 0.25273 0.25640 0.25810 0.26500 0.26655 Eigenvalues --- 0.29483 0.30002 0.30535 0.31278 0.32582 Eigenvalues --- 0.33723 0.34196 0.34852 0.34954 0.35001 Eigenvalues --- 0.35065 0.35124 0.35373 0.35845 0.35949 Eigenvalues --- 0.35987 0.36005 0.36043 0.36060 0.36182 Eigenvalues --- 0.36402 0.36494 0.36635 0.37201 0.38530 Eigenvalues --- 0.39318 0.40425 0.41737 0.42430 0.42925 Eigenvalues --- 0.43257 0.43898 0.46104 0.46299 0.46842 Eigenvalues --- 0.46981 0.47327 0.47621 0.48064 0.48345 Eigenvalues --- 0.48839 0.49437 0.50619 0.52232 0.52834 Eigenvalues --- 0.53495 0.53752 0.54600 0.55828 0.60180 Eigenvalues --- 0.63542 0.67563 1.29208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.17497682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05745255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 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0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 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 0.000036 0.000004 NO Predicted change in Energy=-1.444598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902436 8.102885 6.706426 2 9 0 -1.699284 11.030187 3.033309 3 9 0 2.320446 9.171565 -0.074980 4 8 0 1.177586 8.315613 4.491149 5 7 0 1.079825 11.286293 4.981163 6 7 0 2.364988 11.070294 5.328398 7 7 0 2.159981 13.023991 4.212448 8 7 0 -0.480229 7.326216 6.511738 9 7 0 3.576362 4.014581 12.029174 10 6 0 2.968587 12.139611 4.846984 11 6 0 0.978607 12.447411 4.314599 12 6 0 0.046876 10.313648 5.240527 13 6 0 0.063546 9.133608 4.239016 14 6 0 -1.257825 8.318815 4.395544 15 6 0 -1.261709 7.089063 3.486860 16 6 0 -1.427503 7.895020 5.824001 17 6 0 -2.170438 7.374855 8.072037 18 6 0 -0.877056 7.027932 7.795431 19 6 0 2.820368 4.524938 11.313512 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208770 6.272158 10.078873 22 6 0 0.686831 5.661148 10.934427 23 6 0 1.889664 5.153221 10.432861 24 6 0 2.180744 5.263799 9.070529 25 6 0 1.275242 5.874546 8.223243 26 6 0 0.192237 9.629928 2.811445 27 6 0 1.221025 9.172607 1.994435 28 6 0 1.316981 9.629086 0.693066 29 6 0 0.422670 10.534033 0.153053 30 6 0 -0.605855 11.000344 0.960009 31 6 0 -0.699053 10.542216 2.258820 32 1 0 4.029058 12.289113 4.964836 33 1 0 0.039478 12.822853 3.943733 34 1 0 0.993771 7.855476 5.327943 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727313 7.232102 8.981714 37 1 0 -1.126470 6.675087 10.482844 38 1 0 0.465414 5.580141 11.988536 39 1 0 3.109652 4.870332 8.684119 40 1 0 1.494059 5.954961 7.169057 41 1 0 1.937972 8.466348 2.381135 42 1 0 0.532958 10.865633 -0.868449 43 1 0 -1.330835 11.713241 0.596391 44 1 0 -0.907605 10.831385 5.208781 45 1 0 0.198756 9.920690 6.242959 46 1 0 -0.410908 6.452186 3.721440 47 1 0 -2.176931 6.517084 3.627397 48 1 0 -1.196965 7.386877 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647504 4.215518 4.784174 0.000000 5 N 5.382288 3.403406 5.619235 3.012409 0.000000 6 N 6.200825 4.667692 5.727447 3.114350 1.348655 7 N 7.487675 4.501061 5.766192 4.817842 2.185693 8 N 2.551119 5.225415 7.391478 2.794644 4.523122 9 N 9.328489 12.568881 13.216745 9.004156 10.430002 10 C 7.363531 5.129255 5.784040 4.237601 2.076915 11 C 6.297478 3.289578 5.639158 4.140352 1.342665 12 C 3.966708 2.904189 5.893054 2.414999 1.442322 13 C 3.993439 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822759 15 C 3.753056 3.991195 5.464005 2.909156 5.033137 16 C 1.731274 4.206078 7.104552 2.956329 4.300907 17 C 1.711941 6.242773 9.474708 4.991698 5.951223 18 C 2.538429 6.274703 8.761424 4.098531 5.466545 19 C 8.171746 11.458939 12.310110 7.975750 9.425712 20 C 3.975516 7.546840 9.489557 4.772254 6.241994 21 C 4.688369 8.631364 10.858371 6.109038 7.265581 22 C 6.059778 9.846207 11.670423 6.985904 8.199881 23 C 6.749153 10.108048 11.258214 6.768435 8.245691 24 C 6.283957 9.206186 9.946380 5.593801 7.362429 25 C 4.971843 7.897078 8.990177 4.460590 6.311598 26 C 5.203819 2.363852 3.615359 2.349413 2.870372 27 C 6.352173 3.613594 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740382 3.611749 2.347312 4.930554 4.930354 30 C 6.833071 2.344152 3.602620 4.780941 4.369550 31 C 5.530500 1.355880 4.054957 3.669173 3.336047 32 H 8.282707 6.174916 6.167512 4.913651 3.115106 33 H 6.210106 2.658160 5.889378 4.680830 2.125935 34 H 4.140273 4.753596 5.716969 0.972490 3.449371 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132027 10.548226 6.048752 6.850924 37 H 4.410669 8.648155 11.383378 6.625738 7.509957 38 H 6.753321 10.704439 12.722731 8.012540 9.057646 39 H 7.106749 9.643720 9.790060 5.760541 7.680926 40 H 4.914955 7.284214 7.969036 3.583856 5.777678 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890160 43 H 7.268915 2.557516 4.499190 5.745015 5.021932 44 H 3.696891 2.323566 6.410417 3.345464 2.051494 45 H 3.624446 3.890423 6.706647 2.569673 2.057495 46 H 4.224058 4.805364 5.410001 2.566734 5.213231 47 H 3.538580 4.577028 6.401582 3.903019 5.931652 48 H 4.648404 3.725026 4.678875 3.271170 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687457 0.000000 9 N 9.805658 12.011529 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861370 0.000000 11 C 2.201429 1.318532 5.760404 11.720735 2.082834 12 C 2.440057 3.587216 3.289159 9.910663 3.467768 13 C 3.199084 4.419369 2.954255 9.961470 4.224327 14 C 4.643880 5.818385 2.463368 10.008401 5.715316 15 C 5.691608 6.888963 3.133184 10.287396 6.727063 16 C 4.971013 6.463241 1.301480 8.865701 6.188434 17 C 6.461727 8.097018 2.300805 7.744424 7.714495 18 C 5.739146 7.616697 1.376340 6.843815 7.043548 19 C 8.880915 11.094825 6.465148 1.159381 9.991056 20 C 6.218561 8.288060 2.455724 5.377841 7.513913 21 C 7.225881 9.252739 3.729501 4.819497 8.479107 22 C 7.968854 10.078027 4.867716 3.501293 9.177900 23 C 7.828999 10.035718 5.070848 2.586439 9.009757 24 C 6.910346 9.155434 4.228682 3.501696 8.107762 25 C 6.046774 8.245229 2.849258 4.820761 7.315570 26 C 3.623610 4.165872 4.410381 11.311541 4.260287 27 C 4.003146 4.542507 5.168119 11.526007 4.471479 28 C 4.966055 4.962063 6.510770 12.850480 5.126946 29 C 5.553770 5.069203 7.179011 13.910114 5.576070 30 C 5.283334 4.724759 6.658581 13.741115 5.402142 31 C 4.369155 4.260275 5.336464 12.503960 4.764645 32 H 2.094474 2.144663 6.881636 10.889338 1.077422 33 H 3.224400 2.146904 6.089151 12.468743 3.140440 34 H 3.495038 5.414602 1.963202 8.144247 4.741838 35 H 5.064009 5.867498 3.314919 10.914582 6.006623 36 H 7.349147 8.954190 3.340512 7.705568 8.580379 37 H 7.620790 9.509323 4.075694 5.620148 8.854006 38 H 8.837851 10.897248 5.825662 3.482905 10.014703 39 H 7.089071 9.347720 4.861877 3.484181 8.221065 40 H 5.505740 7.691305 2.492032 5.632210 6.768762 41 H 3.955911 4.916818 4.920313 10.751149 4.542624 42 H 6.465224 5.755104 8.247495 14.918039 6.342041 43 H 6.038574 5.194201 7.413559 14.630738 6.060888 44 H 3.283481 3.900036 3.763849 10.634498 4.106971 45 H 2.617360 4.195219 2.695284 8.931441 3.813702 46 H 5.622707 7.073837 2.924807 9.531983 6.710785 47 H 6.652380 7.841615 3.442807 10.485837 7.718585 48 H 5.881077 6.795664 4.132934 11.228235 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438653 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054477 4.644398 4.772415 3.903911 4.683088 18 C 6.703016 4.263462 4.238713 3.656581 4.326139 19 C 10.730445 8.836434 8.881914 8.881635 9.192093 20 C 7.544261 5.242704 5.250234 4.912800 5.438261 21 C 8.530561 6.309405 6.508916 6.131031 6.725374 22 C 9.484757 7.380772 7.568024 7.321329 7.829560 23 C 9.563909 7.548921 7.585638 7.508452 7.869280 24 C 8.698752 6.687547 6.542283 6.558380 6.808776 25 C 7.652976 5.487358 5.288077 5.200207 5.508584 26 C 3.288777 2.527655 1.516856 2.516161 3.004353 27 C 4.020729 3.635618 2.525752 3.555135 3.568258 28 C 4.601407 4.770870 3.793463 4.696252 4.572379 29 C 4.613950 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119502 6.636150 7.564201 33 H 1.077247 2.824506 3.701121 4.708873 5.897301 34 H 4.702441 2.635690 1.919558 2.480672 3.010676 35 H 4.635094 2.753793 2.157522 1.089632 2.153933 36 H 7.919295 5.584669 5.822182 4.936931 5.688750 37 H 8.706223 6.488278 6.815120 6.306688 7.009527 38 H 10.310775 8.253296 8.534851 8.253691 8.805583 39 H 9.002565 7.132223 6.871188 7.025579 7.144443 40 H 7.110944 4.981136 4.553604 4.566513 4.736985 41 H 4.528523 3.894212 2.722211 3.780573 3.654792 42 H 5.437334 6.153093 5.413544 6.115784 6.037552 43 H 4.438197 5.042316 4.676272 5.095197 5.453679 44 H 2.639866 1.086321 2.183123 2.664023 4.134656 45 H 3.272776 1.087361 2.157213 2.846150 4.212737 46 H 6.182661 4.174695 2.771825 2.157773 1.088349 47 H 6.752661 4.686300 3.498573 2.163571 1.088366 48 H 5.818006 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192044 5.723100 10.259295 6.735349 27 C 4.828303 7.188267 6.530936 10.535840 7.363985 28 C 6.071711 8.467164 7.875493 11.878821 8.740171 29 C 6.522820 8.911505 8.508112 12.900156 9.518452 30 C 5.828941 8.134681 7.910537 12.683254 9.047373 31 C 4.499866 6.781639 6.560177 11.427222 7.714894 32 H 7.058347 8.499316 7.730604 10.101932 8.036075 33 H 5.474575 7.183822 7.018312 11.441258 8.011377 34 H 2.471883 4.215835 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032371 2.676901 4.580455 2.144324 41 H 4.848316 7.103292 6.269611 9.803096 6.921675 42 H 7.580029 9.971267 9.580130 13.922530 10.586924 43 H 6.474262 8.683997 8.601408 13.555843 9.809054 44 H 3.044836 4.662680 4.599776 9.536079 5.744265 45 H 2.631270 3.929361 3.454791 7.854776 4.314313 46 H 2.745177 4.782777 4.140795 8.473193 5.014644 47 H 2.699152 4.526659 4.395810 9.381792 5.560734 48 H 3.427843 5.713709 5.375100 10.150642 6.475173 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054207 9.000452 7.886277 6.675578 27 C 8.707185 9.619729 9.370676 8.140697 7.048276 28 C 10.084159 11.001232 10.734288 9.485974 8.414385 29 C 10.820545 11.834391 11.695283 10.506549 9.357652 30 C 10.279451 11.387145 11.408391 10.317636 9.086633 31 C 8.923396 10.050455 10.127076 9.085939 7.826833 32 H 8.961937 9.525567 9.241063 8.344340 7.703725 33 H 8.978484 10.028902 10.215440 9.381276 8.253501 34 H 5.150179 6.028429 5.845083 4.704535 3.519385 35 H 6.802330 8.064111 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267262 5.288773 4.294029 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287228 9.088086 8.706861 7.420462 6.425486 42 H 11.895127 12.900319 12.735458 11.527316 10.398115 43 H 10.990082 12.147996 12.254045 11.213274 9.952430 44 H 6.707662 7.877601 8.207148 7.446409 6.198553 45 H 5.309623 6.355453 6.568349 5.797418 4.631590 46 H 6.363193 7.338799 7.212705 6.061491 4.841797 47 H 6.749459 7.894711 8.044356 7.084331 5.783784 48 H 7.780926 8.868495 8.852812 7.736625 6.467080 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140967 5.140130 5.716565 6.264150 6.259551 33 H 3.391191 4.303500 4.732758 4.444635 3.555362 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256936 9.529089 9.938329 9.113066 37 H 8.325889 9.154313 10.513626 11.135344 10.472024 38 H 10.034660 10.647010 12.029413 12.830492 12.335097 39 H 8.102676 8.174862 9.471871 10.586617 10.537738 40 H 5.847128 6.099550 7.447753 8.446306 8.271506 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175518 5.236261 4.262823 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360047 3.611986 4.716921 5.485409 5.324401 47 H 3.996064 4.611342 5.522887 5.913110 5.448198 48 H 2.664158 3.039032 3.795495 4.215037 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720944 0.000000 33 H 2.930131 4.152623 0.000000 34 H 4.416303 5.385345 5.244191 0.000000 35 H 2.803854 7.005388 4.399701 3.489750 0.000000 36 H 7.763246 9.346507 8.018283 5.252152 5.199633 37 H 9.097909 9.409844 9.050659 5.697521 6.828506 38 H 10.983876 10.346121 10.833150 7.058315 8.936543 39 H 9.378751 8.349652 9.753964 4.965074 8.038300 40 H 7.068456 7.169817 7.725701 2.692944 5.585120 41 H 3.358287 5.065735 5.002512 3.154102 4.414043 42 H 3.376724 6.948109 5.218365 6.904250 5.946839 43 H 2.129348 6.938543 3.783344 6.532513 4.530009 44 H 2.971428 5.153165 2.542293 3.533477 2.451457 45 H 4.131067 4.681265 3.705989 2.394663 3.255359 46 H 4.353231 7.438349 6.390434 2.554055 3.054014 47 H 4.500979 8.580172 6.691431 3.838815 2.508829 48 H 3.199623 7.596614 5.773577 3.653529 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264146 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303703 4.943408 4.291269 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845175 10.139072 7.350631 5.424788 42 H 10.993526 12.213363 13.901189 11.568688 9.467836 43 H 9.609599 11.098051 13.062251 11.487153 9.183559 44 H 5.522789 6.718516 8.684804 7.984390 5.778424 45 H 4.826091 5.501526 7.205770 6.319707 4.273461 46 H 5.800387 6.802816 8.359024 6.286875 3.970164 47 H 5.429814 6.937262 8.818645 7.498680 5.131814 48 H 6.718285 8.072716 9.857305 7.990338 5.624785 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372018 6.437117 6.187964 4.651481 4.331312 47 H 4.720723 6.816598 6.074778 4.767091 4.906076 48 H 3.316140 5.104180 4.705441 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973103938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574597818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2815 1540. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000111 0.000005377 0.000002039 2 9 0.000002828 0.000004130 0.000001902 3 9 -0.000002505 -0.000002229 -0.000001198 4 8 -0.000000948 -0.000001201 -0.000000693 5 7 0.000004753 -0.000001075 0.000000102 6 7 0.000004351 -0.000003615 -0.000000814 7 7 0.000007024 -0.000002851 -0.000000175 8 7 -0.000001393 0.000001189 0.000000260 9 7 -0.000003562 -0.000007223 -0.000003208 10 6 0.000005945 -0.000004538 -0.000000861 11 6 0.000006035 -0.000000976 0.000000510 12 6 0.000002998 0.000000593 0.000000640 13 6 0.000000223 0.000000629 0.000000295 14 6 -0.000001034 0.000003121 0.000001038 15 6 -0.000003867 0.000003259 0.000000710 16 6 -0.000000921 0.000003049 0.000001055 17 6 -0.000000316 0.000003784 0.000001368 18 6 -0.000001058 0.000001612 0.000000494 19 6 -0.000003157 -0.000005723 -0.000002585 20 6 -0.000001590 -0.000000298 -0.000000327 21 6 -0.000000907 -0.000000117 -0.000000143 22 6 -0.000001408 -0.000001900 -0.000000891 23 6 -0.000002605 -0.000003898 -0.000001858 24 6 -0.000003294 -0.000004094 -0.000001950 25 6 -0.000002816 -0.000002284 -0.000001249 26 6 0.000000204 0.000000883 0.000000348 27 6 -0.000001178 -0.000000757 -0.000000408 28 6 -0.000001226 -0.000000643 -0.000000337 29 6 0.000000014 0.000001088 0.000000369 30 6 0.000001329 0.000002726 0.000001225 31 6 0.000001378 0.000002584 0.000001199 32 1 0.000006322 -0.000006388 -0.000001594 33 1 0.000006586 0.000000886 0.000001204 34 1 -0.000001298 -0.000001175 -0.000000534 35 1 -0.000000089 0.000004569 0.000001709 36 1 0.000000055 0.000004598 0.000001739 37 1 0.000000092 0.000001372 0.000000543 38 1 -0.000000846 -0.000001750 -0.000000762 39 1 -0.000004286 -0.000005621 -0.000002699 40 1 -0.000003366 -0.000002438 -0.000001367 41 1 -0.000002163 -0.000002106 -0.000001101 42 1 -0.000000096 0.000001128 0.000000395 43 1 0.000002387 0.000004056 0.000001843 44 1 0.000003882 0.000002238 0.000001351 45 1 0.000002959 0.000000074 0.000000432 46 1 -0.000004785 0.000001713 0.000000023 47 1 -0.000004740 0.000004844 0.000001206 48 1 -0.000004023 0.000003397 0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007223 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000028 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 84 DE= 2.27D-11 DEPred=-1.44D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00170 0.00234 0.00305 0.00355 0.00688 Eigenvalues --- 0.00848 0.01140 0.01371 0.01689 0.01776 Eigenvalues --- 0.01828 0.01899 0.01958 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02275 0.02282 0.02290 Eigenvalues --- 0.02301 0.02312 0.02319 0.02329 0.02569 Eigenvalues --- 0.02593 0.02690 0.03473 0.03852 0.04745 Eigenvalues --- 0.04842 0.04979 0.05382 0.05456 0.05593 Eigenvalues --- 0.05698 0.05938 0.06018 0.06539 0.06987 Eigenvalues --- 0.07557 0.08285 0.08499 0.09617 0.12768 Eigenvalues --- 0.14881 0.15567 0.15841 0.15899 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16017 Eigenvalues --- 0.16023 0.16083 0.16163 0.16607 0.17173 Eigenvalues --- 0.19216 0.19468 0.20940 0.22050 0.22269 Eigenvalues --- 0.22865 0.22908 0.23153 0.23649 0.24043 Eigenvalues --- 0.24338 0.24663 0.24893 0.24996 0.25039 Eigenvalues --- 0.25269 0.25633 0.25826 0.26534 0.26659 Eigenvalues --- 0.29536 0.30000 0.30559 0.31299 0.32573 Eigenvalues --- 0.33734 0.34162 0.34864 0.34961 0.35000 Eigenvalues --- 0.35074 0.35130 0.35376 0.35848 0.35950 Eigenvalues --- 0.35988 0.36006 0.36042 0.36064 0.36185 Eigenvalues --- 0.36402 0.36494 0.36639 0.37200 0.38517 Eigenvalues --- 0.39328 0.40405 0.41699 0.42435 0.42929 Eigenvalues --- 0.43270 0.43887 0.46112 0.46291 0.46855 Eigenvalues --- 0.47029 0.47330 0.47624 0.48072 0.48352 Eigenvalues --- 0.48839 0.49431 0.50639 0.52248 0.52816 Eigenvalues --- 0.53544 0.53768 0.54604 0.55821 0.60185 Eigenvalues --- 0.63567 0.67488 1.29252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.80838171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70204767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91831 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 -0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 -0.00000 0.00000 -0.00001 -0.00001 3.13298 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24163 0.00000 0.00000 -0.00001 -0.00001 1.24162 D6 -0.85335 -0.00000 0.00000 -0.00001 -0.00001 -0.85336 D7 -2.93645 0.00000 0.00000 -0.00001 -0.00001 -2.93646 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 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0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 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 0.000039 0.000004 NO Predicted change in Energy=-1.492878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902451 8.102852 6.706414 2 9 0 -1.699265 11.030204 3.033330 3 9 0 2.320425 9.171556 -0.074994 4 8 0 1.177582 8.315588 4.491136 5 7 0 1.079847 11.286277 4.981155 6 7 0 2.365020 11.070262 5.328341 7 7 0 2.159988 13.023987 4.212444 8 7 0 -0.480230 7.326222 6.511742 9 7 0 3.576369 4.014629 12.029200 10 6 0 2.968610 12.139586 4.846933 11 6 0 0.978613 12.447411 4.314621 12 6 0 0.046899 10.313634 5.240531 13 6 0 0.063550 9.133598 4.239015 14 6 0 -1.257828 8.318819 4.395546 15 6 0 -1.261732 7.089072 3.486854 16 6 0 -1.427506 7.895017 5.824001 17 6 0 -2.170454 7.374822 8.072025 18 6 0 -0.877064 7.027922 7.795429 19 6 0 2.820372 4.524974 11.313533 20 6 0 0.069201 6.385526 8.712605 21 6 0 -0.208802 6.272112 10.078867 22 6 0 0.686801 5.661115 10.934427 23 6 0 1.889665 5.153244 10.432875 24 6 0 2.180771 5.263865 9.070553 25 6 0 1.275266 5.874599 8.223261 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221016 9.172598 1.994427 28 6 0 1.316970 9.629085 0.693060 29 6 0 0.422667 10.534046 0.153059 30 6 0 -0.605848 11.000364 0.960024 31 6 0 -0.699044 10.542227 2.258832 32 1 0 4.029085 12.289078 4.964751 33 1 0 0.039475 12.822869 3.943796 34 1 0 0.993770 7.855457 5.327933 35 1 0 -2.085063 8.974380 4.124952 36 1 0 -2.727334 7.232057 8.981696 37 1 0 -1.126526 6.674997 10.482828 38 1 0 0.465364 5.580074 11.988528 39 1 0 3.109702 4.870442 8.684154 40 1 0 1.494105 5.955047 7.169082 41 1 0 1.937957 8.466327 2.381118 42 1 0 0.532953 10.865651 -0.868442 43 1 0 -1.330822 11.713272 0.596415 44 1 0 -0.907580 10.831375 5.208801 45 1 0 0.198791 9.920671 6.242960 46 1 0 -0.410934 6.452186 3.721424 47 1 0 -2.176958 6.517101 3.627395 48 1 0 -1.196993 7.386891 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848565 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647514 4.215518 4.784174 0.000000 5 N 5.382324 3.403390 5.619229 3.012419 0.000000 6 N 6.200875 4.667665 5.727400 3.114346 1.348655 7 N 7.487706 4.501035 5.766202 4.817863 2.185693 8 N 2.551119 5.225407 7.391483 2.794644 4.523116 9 N 9.328490 12.568862 13.216763 9.004157 10.429977 10 C 7.363575 5.129224 5.784005 4.237609 2.076915 11 C 6.297501 3.289562 5.639185 4.140375 1.342665 12 C 3.966741 2.904187 5.893053 2.415000 1.442322 13 C 3.993452 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753035 3.991195 5.464005 2.909154 5.033136 16 C 1.731274 4.206077 7.104554 2.956331 4.300913 17 C 1.711941 6.242778 9.474712 4.991709 5.951253 18 C 2.538429 6.274700 8.761430 4.098537 5.466555 19 C 8.171747 11.458922 12.310127 7.975751 9.425691 20 C 3.975516 7.546832 9.489567 4.772258 6.241994 21 C 4.688367 8.631367 10.858391 6.109058 7.265613 22 C 6.059777 9.846205 11.670444 6.985921 8.199901 23 C 6.749154 10.108034 11.258228 6.768438 8.245675 24 C 6.283959 9.206161 9.946386 5.593787 7.362381 25 C 4.971846 7.897054 8.990179 4.460574 6.311552 26 C 5.203828 2.363852 3.615359 2.349413 2.870364 27 C 6.352178 3.613594 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603290 29 C 7.740386 3.611749 2.347312 4.930554 4.930340 30 C 6.833078 2.344152 3.602621 4.780941 4.369532 31 C 5.530509 1.355880 4.054957 3.669173 3.336032 32 H 8.282757 6.174881 6.167455 4.913655 3.115106 33 H 6.210116 2.658159 5.889439 4.680860 2.125936 34 H 4.140283 4.753594 5.716971 0.972490 3.449375 35 H 2.844579 2.359426 6.089889 3.348574 4.011809 36 H 2.442511 7.132034 10.548231 6.048764 6.850961 37 H 4.410667 8.648172 11.383404 6.625770 7.510019 38 H 6.753319 10.704443 12.722758 8.012564 9.057683 39 H 7.106751 9.643684 9.790058 5.760514 7.680850 40 H 4.914960 7.284180 7.969026 3.583816 5.777599 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498189 2.587387 5.970213 5.890145 43 H 7.268923 2.557517 4.499190 5.745015 5.021912 44 H 3.696917 2.323568 6.410422 3.345464 2.051493 45 H 3.624494 3.890424 6.706642 2.569671 2.057496 46 H 4.224041 4.805363 5.409999 2.566731 5.213232 47 H 3.538546 4.577030 6.401583 3.903017 5.931651 48 H 4.648385 3.725026 4.678877 3.271171 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849095 6.687454 0.000000 9 N 9.805653 12.011508 7.606904 0.000000 10 C 1.318912 1.355953 6.150980 10.861366 0.000000 11 C 2.201429 1.318532 5.760394 11.720703 2.082834 12 C 2.440057 3.587216 3.289145 9.910633 3.467768 13 C 3.199072 4.419375 2.954250 9.961463 4.224322 14 C 4.643875 5.818385 2.463370 10.008406 5.715312 15 C 5.691597 6.888966 3.133198 10.287424 6.727057 16 C 4.971027 6.463246 1.301480 8.865703 6.188445 17 C 6.461780 8.097046 2.300805 7.744424 7.714543 18 C 5.739176 7.616709 1.376340 6.843816 7.043575 19 C 8.880915 11.094808 6.465149 1.159381 9.991056 20 C 6.218583 8.288063 2.455724 5.377842 7.513934 21 C 7.225946 9.252777 3.729504 4.819497 8.479170 22 C 7.968907 10.078055 4.867719 3.501292 9.177952 23 C 7.829006 10.035707 5.070850 2.586439 9.009764 24 C 6.910307 9.155388 4.228682 3.501697 8.107724 25 C 6.046737 8.245187 2.849258 4.820761 7.315535 26 C 3.623577 4.165872 4.410380 11.311538 4.260263 27 C 4.003106 4.542517 5.168121 11.526014 4.471453 28 C 4.966007 4.962066 6.510773 12.850489 5.126908 29 C 5.553720 5.069191 7.179011 13.910117 5.576023 30 C 5.283289 4.724737 6.658579 13.741110 5.402096 31 C 4.369118 4.260257 5.336460 12.503951 4.764609 32 H 2.094475 2.144663 6.881645 10.889348 1.077422 33 H 3.224400 2.146904 6.089135 12.468700 3.140440 34 H 3.495039 5.414617 1.963203 8.144247 4.741847 35 H 5.064001 5.867489 3.314918 10.914581 6.006612 36 H 7.349211 8.954225 3.340512 7.705569 8.580437 37 H 7.620891 9.509393 4.075698 5.620147 8.854105 38 H 8.837927 10.897296 5.825665 3.482905 10.014780 39 H 7.088992 9.347644 4.861876 3.484182 8.220987 40 H 5.505655 7.691229 2.492030 5.632210 6.768682 41 H 3.955880 4.916840 4.920317 10.751163 4.542611 42 H 6.465172 5.755090 8.247497 14.918044 6.341990 43 H 6.038529 5.194170 7.413556 14.630728 6.060838 44 H 3.283484 3.900031 3.763826 10.634457 4.106971 45 H 2.617372 4.195218 2.695270 8.931402 3.813708 46 H 5.622698 7.073846 2.924827 9.532021 6.710783 47 H 6.652372 7.841616 3.442821 10.485870 7.718580 48 H 5.881058 6.795666 4.132946 11.228265 6.762001 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438664 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866527 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054493 4.644419 4.772425 3.903910 4.683078 18 C 6.703016 4.263463 4.238716 3.656583 4.326144 19 C 10.730417 8.836406 8.881908 8.881639 9.192119 20 C 7.544253 5.242693 5.250233 4.912802 5.438274 21 C 8.530580 6.309419 6.508929 6.131036 6.725378 22 C 9.484766 7.380776 7.568033 7.321334 7.829570 23 C 9.563886 7.548897 7.585633 7.508457 7.869303 24 C 8.698701 6.687499 6.542264 6.558383 6.808810 25 C 7.652929 5.487311 5.288057 5.200209 5.508616 26 C 3.288791 2.527654 1.516856 2.516161 3.004353 27 C 4.020754 3.635617 2.525752 3.555135 3.568257 28 C 4.601429 4.770868 3.793463 4.696252 4.572380 29 C 4.613961 5.106090 4.334195 5.072474 5.081263 30 C 3.982184 4.384110 3.832060 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119494 6.636144 7.564191 33 H 1.077247 2.824506 3.701141 4.708879 5.897318 34 H 4.702454 2.635685 1.919556 2.480674 3.010682 35 H 4.635087 2.753794 2.157521 1.089632 2.153933 36 H 7.919316 5.584694 5.822193 4.936930 5.688737 37 H 8.706271 6.488319 6.815145 6.306694 7.009521 38 H 10.310800 8.253312 8.534867 8.253696 8.805589 39 H 9.002490 7.132156 6.871158 7.025581 7.144486 40 H 7.110870 4.981063 4.553567 4.566515 4.737030 41 H 4.528554 3.894212 2.722211 3.780572 3.654791 42 H 5.437345 6.153091 5.413544 6.115784 6.037553 43 H 4.438188 5.042313 4.676272 5.095198 5.453681 44 H 2.639859 1.086321 2.183123 2.664019 4.134653 45 H 3.272771 1.087361 2.157214 2.846157 4.212742 46 H 6.182673 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818015 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763927 2.446766 2.417166 23 C 6.305765 5.195536 4.257385 1.427058 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479055 3.709262 1.398247 26 C 3.835226 6.192051 5.723103 10.259293 6.735350 27 C 4.828304 7.188273 6.530942 10.535847 7.363991 28 C 6.071712 8.467169 7.875498 11.878830 8.740177 29 C 6.522821 8.911509 8.508115 12.900159 9.518455 30 C 5.828942 8.134685 7.910538 12.683249 9.047372 31 C 4.499867 6.781645 6.560178 11.427214 7.714891 32 H 7.058362 8.499374 7.730640 10.101946 8.036107 33 H 5.474570 7.183821 7.018300 11.441218 8.011355 34 H 2.471887 4.215846 3.205209 7.089146 3.804146 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718733 2.721930 4.570631 2.155747 38 H 6.851520 5.050510 4.634702 2.667381 3.396670 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032376 2.676903 4.580454 2.144324 41 H 4.848317 7.103299 6.269618 9.803109 6.921684 42 H 7.580029 9.971271 9.580134 13.922535 10.586928 43 H 6.474262 8.684001 8.601407 13.555835 9.809051 44 H 3.044830 4.662689 4.599764 9.536040 5.744242 45 H 2.631281 3.929396 3.454797 7.854740 4.314301 46 H 2.745179 4.782771 4.140805 8.473229 5.014665 47 H 2.699150 4.526639 4.395813 9.381822 5.560747 48 H 3.427842 5.713699 5.375105 10.150670 6.475186 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015681 9.054218 9.000451 7.886264 6.675564 27 C 8.707202 9.619745 9.370684 8.140693 7.048270 28 C 10.084176 11.001249 10.734297 9.485972 8.414382 29 C 10.820559 11.834404 11.695287 10.506542 9.357645 30 C 10.279460 11.387152 11.408388 10.317623 9.086620 31 C 8.923405 10.050460 10.127069 9.085922 7.826816 32 H 8.962016 9.525638 9.241083 8.344309 7.703696 33 H 8.978482 10.028891 10.215405 9.381222 8.253450 34 H 5.150197 6.028444 5.845085 4.704522 3.519369 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910031 4.235249 5.267264 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287249 9.088108 8.706874 7.420462 6.425484 42 H 11.895140 12.900332 12.735463 11.527312 10.398109 43 H 10.990088 12.148000 12.254038 11.213258 9.952415 44 H 6.707660 7.877590 8.207113 7.446355 6.198501 45 H 5.309642 6.355457 6.568318 5.797359 4.631532 46 H 6.363204 7.338816 7.212738 6.061536 4.841840 47 H 6.749455 7.894716 8.044383 7.084375 5.783826 48 H 7.780932 8.868507 8.852837 7.736659 6.467110 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140935 5.140090 5.716509 6.264086 6.259492 33 H 3.391230 4.303551 4.732814 4.444685 3.555399 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235030 8.256943 9.529094 9.938334 9.113071 37 H 8.325913 9.154339 10.513651 11.135366 10.472044 38 H 10.034676 10.647033 12.029436 12.830510 12.335110 39 H 8.102653 8.174848 9.471861 10.586603 10.537715 40 H 5.847100 6.099530 7.447737 8.446289 8.271483 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196983 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668927 6.124805 5.451843 46 H 3.360045 3.611983 4.716919 5.485408 5.324400 47 H 3.996065 4.611342 5.522888 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720900 0.000000 33 H 2.930160 4.152623 0.000000 34 H 4.416303 5.385354 5.244205 0.000000 35 H 2.803854 7.005376 4.399698 3.489751 0.000000 36 H 7.763253 9.346578 8.018283 5.252164 5.199632 37 H 9.097929 9.409963 9.050681 5.697550 6.828509 38 H 10.983888 10.346221 10.833152 7.058336 8.936544 39 H 9.378724 8.349574 9.753891 4.965049 8.038297 40 H 7.068428 7.169738 7.725632 2.692903 5.585118 41 H 3.358287 5.065708 5.002564 3.154104 4.414042 42 H 3.376724 6.948038 5.218414 6.904251 5.946839 43 H 2.129348 6.938481 3.783369 6.532513 4.530009 44 H 2.971432 5.153166 2.542282 3.533470 2.451454 45 H 4.131067 4.681274 3.705980 2.394655 3.255367 46 H 4.353230 7.438343 6.390455 2.554062 3.054014 47 H 4.500981 8.580164 6.691441 3.838820 2.508830 48 H 3.199625 7.596594 5.773601 3.653536 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264133 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303709 4.943407 4.291269 0.000000 40 H 4.768320 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845204 10.139099 7.350622 5.424771 42 H 10.993530 12.213385 13.901208 11.568676 9.467821 43 H 9.609604 11.098068 13.062261 11.487128 9.183535 44 H 5.522802 6.718540 8.684805 7.984320 5.778353 45 H 4.826130 5.501577 7.205789 6.319624 4.273373 46 H 5.800377 6.802815 8.359037 6.286930 3.970223 47 H 5.429790 6.937240 8.818641 7.498738 5.131877 48 H 6.718272 8.072712 9.857313 7.990381 5.624827 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245733 4.714974 0.000000 45 H 4.478129 7.181691 6.118546 1.767179 0.000000 46 H 3.372014 6.437116 6.187964 4.651477 4.331316 47 H 4.720722 6.816601 6.074782 4.767088 4.906083 48 H 3.316140 5.104182 4.705444 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973668242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575162095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000006 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1212 314. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000021 0.000005462 0.000002101 2 9 0.000002740 0.000004165 0.000001963 3 9 -0.000002533 -0.000002213 -0.000001169 4 8 -0.000000990 -0.000001323 -0.000000551 5 7 0.000004071 -0.000001499 0.000000218 6 7 0.000004541 -0.000003515 -0.000000599 7 7 0.000007307 -0.000003181 -0.000000081 8 7 -0.000001401 0.000001124 0.000000425 9 7 -0.000003567 -0.000007244 -0.000003228 10 6 0.000005878 -0.000004083 -0.000001128 11 6 0.000006408 -0.000000720 0.000000363 12 6 0.000002979 0.000000475 0.000000591 13 6 0.000000263 0.000000973 0.000000374 14 6 -0.000000998 0.000003056 0.000000950 15 6 -0.000003857 0.000003236 0.000000712 16 6 -0.000000885 0.000002975 0.000001003 17 6 -0.000000077 0.000003781 0.000001423 18 6 -0.000001139 0.000001550 0.000000472 19 6 -0.000002928 -0.000005878 -0.000002355 20 6 -0.000001656 -0.000000234 -0.000000373 21 6 -0.000000829 -0.000000108 -0.000000276 22 6 -0.000001585 -0.000001762 -0.000000832 23 6 -0.000002746 -0.000003827 -0.000001827 24 6 -0.000003357 -0.000004070 -0.000002279 25 6 -0.000002927 -0.000002264 -0.000001219 26 6 0.000000071 0.000000906 0.000000372 27 6 -0.000001135 -0.000000772 -0.000000450 28 6 -0.000001343 -0.000000495 -0.000000523 29 6 0.000000022 0.000001044 0.000000471 30 6 0.000001413 0.000002632 0.000001243 31 6 0.000001548 0.000002500 0.000001001 32 1 0.000006210 -0.000006423 -0.000001554 33 1 0.000006512 0.000000875 0.000001175 34 1 -0.000001270 -0.000001105 -0.000000640 35 1 -0.000000108 0.000004574 0.000001723 36 1 0.000000094 0.000004575 0.000001709 37 1 0.000000114 0.000001440 0.000000564 38 1 -0.000000797 -0.000001736 -0.000000758 39 1 -0.000004243 -0.000005693 -0.000002691 40 1 -0.000003382 -0.000002481 -0.000001338 41 1 -0.000002114 -0.000002121 -0.000001046 42 1 -0.000000089 0.000001102 0.000000452 43 1 0.000002362 0.000004060 0.000001848 44 1 0.000003945 0.000002247 0.000001389 45 1 0.000003006 0.000000037 0.000000394 46 1 -0.000004803 0.000001721 0.000000018 47 1 -0.000004749 0.000004855 0.000001212 48 1 -0.000003997 0.000003384 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007307 RMS 0.000002684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000078 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 85 DE= -3.32D-11 DEPred=-1.49D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00236 0.00289 0.00357 0.00686 Eigenvalues --- 0.00844 0.01136 0.01360 0.01688 0.01773 Eigenvalues --- 0.01824 0.01892 0.01957 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02282 0.02291 Eigenvalues --- 0.02302 0.02312 0.02318 0.02329 0.02548 Eigenvalues --- 0.02593 0.02689 0.03473 0.03833 0.04742 Eigenvalues --- 0.04842 0.04976 0.05378 0.05450 0.05591 Eigenvalues --- 0.05697 0.05910 0.05993 0.06528 0.06920 Eigenvalues --- 0.07549 0.08249 0.08470 0.09612 0.12754 Eigenvalues --- 0.14821 0.15519 0.15820 0.15899 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16023 0.16081 0.16164 0.16596 0.17183 Eigenvalues --- 0.19199 0.19468 0.20879 0.22050 0.22262 Eigenvalues --- 0.22841 0.22899 0.23155 0.23647 0.24047 Eigenvalues --- 0.24343 0.24648 0.24890 0.24994 0.25038 Eigenvalues --- 0.25270 0.25633 0.25813 0.26492 0.26650 Eigenvalues --- 0.29484 0.30001 0.30545 0.31259 0.32564 Eigenvalues --- 0.33724 0.34187 0.34853 0.34955 0.34998 Eigenvalues --- 0.35066 0.35125 0.35370 0.35845 0.35950 Eigenvalues --- 0.35988 0.36006 0.36047 0.36060 0.36176 Eigenvalues --- 0.36403 0.36493 0.36639 0.37212 0.38524 Eigenvalues --- 0.39285 0.40404 0.41698 0.42442 0.42925 Eigenvalues --- 0.43231 0.43901 0.46106 0.46290 0.46869 Eigenvalues --- 0.47007 0.47328 0.47622 0.48076 0.48332 Eigenvalues --- 0.48839 0.49425 0.50623 0.52229 0.52811 Eigenvalues --- 0.53476 0.53751 0.54593 0.55807 0.60176 Eigenvalues --- 0.63529 0.67505 1.29212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.26508785D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28154440D-03 Quartic linear search produced a step of -0.20385. Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.474508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102860 6.706418 2 9 0 -1.699267 11.030194 3.033324 3 9 0 2.320444 9.171563 -0.074984 4 8 0 1.177585 8.315589 4.491142 5 7 0 1.079837 11.286285 4.981153 6 7 0 2.365013 11.070276 5.328332 7 7 0 2.159964 13.024003 4.212442 8 7 0 -0.480229 7.326220 6.511742 9 7 0 3.576363 4.014604 12.029191 10 6 0 2.968594 12.139605 4.846924 11 6 0 0.978593 12.447421 4.314623 12 6 0 0.046896 10.313635 5.240531 13 6 0 0.063552 9.133597 4.239017 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261729 7.089070 3.486855 16 6 0 -1.427505 7.895017 5.824001 17 6 0 -2.170448 7.374832 8.072030 18 6 0 -0.877061 7.027925 7.795431 19 6 0 2.820368 4.524956 11.313526 20 6 0 0.069203 6.385526 8.712605 21 6 0 -0.208788 6.272135 10.078871 22 6 0 0.686814 5.661133 10.934429 23 6 0 1.889663 5.153233 10.432871 24 6 0 2.180756 5.263831 9.070544 25 6 0 1.275253 5.874572 8.223254 26 6 0 0.192243 9.629923 2.811448 27 6 0 1.221027 9.172600 1.994433 28 6 0 1.316984 9.629087 0.693066 29 6 0 0.422679 10.534044 0.153062 30 6 0 -0.605842 11.000357 0.960022 31 6 0 -0.699040 10.542221 2.258830 32 1 0 4.029069 12.289103 4.964739 33 1 0 0.039451 12.822873 3.943803 34 1 0 0.993771 7.855459 5.327940 35 1 0 -2.085060 8.974378 4.124951 36 1 0 -2.727327 7.232071 8.981703 37 1 0 -1.126500 6.675042 10.482837 38 1 0 0.465387 5.580110 11.988535 39 1 0 3.109675 4.870384 8.684140 40 1 0 1.494082 5.955002 7.169072 41 1 0 1.937970 8.466333 2.381128 42 1 0 0.532967 10.865649 -0.868439 43 1 0 -1.330817 11.713262 0.596410 44 1 0 -0.907587 10.831369 5.208800 45 1 0 0.198790 9.920675 6.242961 46 1 0 -0.410930 6.452186 3.721424 47 1 0 -2.176954 6.517097 3.627397 48 1 0 -1.196992 7.386889 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848561 0.000000 3 F 8.626014 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382314 3.403386 5.619223 3.012424 0.000000 6 N 6.200871 4.667658 5.727383 3.114349 1.348655 7 N 7.487694 4.501028 5.766201 4.817873 2.185693 8 N 2.551119 5.225406 7.391483 2.794642 4.523121 9 N 9.328490 12.568866 13.216755 9.004154 10.429996 10 C 7.363568 5.129216 5.783991 4.237617 2.076915 11 C 6.297488 3.289558 5.639190 4.140385 1.342665 12 C 3.966732 2.904187 5.893051 2.415001 1.442322 13 C 3.993449 2.856275 4.868840 1.404910 2.493524 14 C 2.844563 3.066282 5.789372 2.437288 3.822756 15 C 3.753040 3.991189 5.464013 2.909157 5.033137 16 C 1.731274 4.206075 7.104556 2.956330 4.300913 17 C 1.711941 6.242775 9.474713 4.991704 5.951246 18 C 2.538429 6.274698 8.761429 4.098533 5.466556 19 C 8.171747 11.458925 12.310119 7.975748 9.425708 20 C 3.975516 7.546831 9.489563 4.772254 6.241999 21 C 4.688368 8.631361 10.858382 6.109047 7.265603 22 C 6.059777 9.846201 11.670435 6.985911 8.199896 23 C 6.749153 10.108036 11.258222 6.768434 8.245688 24 C 6.283957 9.206169 9.946384 5.593791 7.362411 25 C 4.971844 7.897062 8.990179 4.460579 6.311580 26 C 5.203827 2.363852 3.615359 2.349414 2.870361 27 C 6.352179 3.613594 2.343332 2.640059 3.661706 28 C 7.502890 4.066654 1.343935 4.021205 4.603284 29 C 7.740387 3.611749 2.347312 4.930554 4.930333 30 C 6.833077 2.344152 3.602621 4.780941 4.369526 31 C 5.530508 1.355880 4.054957 3.669173 3.336026 32 H 8.282752 6.174872 6.167436 4.913662 3.115106 33 H 6.210099 2.658159 5.889452 4.680870 2.125936 34 H 4.140280 4.753594 5.716972 0.972490 3.449381 35 H 2.844580 2.359421 6.089893 3.348574 4.011803 36 H 2.442512 7.132031 10.548232 6.048759 6.850952 37 H 4.410668 8.648159 11.383392 6.625753 7.509993 38 H 6.753320 10.704436 12.722745 8.012551 9.057670 39 H 7.106750 9.643697 9.790060 5.760524 7.680894 40 H 4.914957 7.284193 7.969033 3.583832 5.777643 41 H 6.501529 4.497581 2.583819 2.247903 3.930477 42 H 8.764332 4.498188 2.587387 5.970213 5.890138 43 H 7.268922 2.557516 4.499190 5.745015 5.021905 44 H 3.696902 2.323571 6.410422 3.345463 2.051493 45 H 3.624487 3.890426 6.706639 2.569671 2.057497 46 H 4.224047 4.805357 5.410002 2.566733 5.213235 47 H 3.538552 4.577025 6.401593 3.903019 5.931651 48 H 4.648388 3.725019 4.678889 3.271176 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849105 6.687461 0.000000 9 N 9.805681 12.011536 7.606903 0.000000 10 C 1.318912 1.355953 6.150990 10.861399 0.000000 11 C 2.201429 1.318532 5.760398 11.720723 2.082834 12 C 2.440058 3.587216 3.289146 9.910642 3.467768 13 C 3.199070 4.419378 2.954250 9.961463 4.224322 14 C 4.643875 5.818384 2.463370 10.008404 5.715312 15 C 5.691598 6.888969 3.133197 10.287418 6.727059 16 C 4.971030 6.463246 1.301480 8.865702 6.188448 17 C 6.461779 8.097038 2.300805 7.744424 7.714540 18 C 5.739183 7.616710 1.376340 6.843816 7.043580 19 C 8.880941 11.094833 6.465149 1.159381 9.991086 20 C 6.218596 8.288071 2.455724 5.377842 7.513946 21 C 7.225941 9.252767 3.729502 4.819498 8.479164 22 C 7.968909 10.078052 4.867717 3.501293 9.177954 23 C 7.829028 10.035727 5.070849 2.586439 9.009789 24 C 6.910348 9.155427 4.228682 3.501697 8.107769 25 C 6.046775 8.245222 2.849258 4.820762 7.315576 26 C 3.623568 4.165872 4.410379 11.311536 4.260257 27 C 4.003094 4.542519 5.168121 11.526010 4.471445 28 C 4.965992 4.962064 6.510772 12.850483 5.126895 29 C 5.553704 5.069184 7.179011 13.910114 5.576007 30 C 5.283275 4.724729 6.658578 13.741109 5.402081 31 C 4.369107 4.260252 5.336460 12.503951 4.764599 32 H 2.094474 2.144663 6.881656 10.889387 1.077422 33 H 3.224400 2.146904 6.089136 12.468715 3.140440 34 H 3.495046 5.414627 1.963201 8.144245 4.741857 35 H 5.063996 5.867482 3.314917 10.914581 6.006607 36 H 7.349208 8.954213 3.340512 7.705568 8.580431 37 H 7.620870 9.509363 4.075695 5.620148 8.854081 38 H 8.837919 10.897282 5.825663 3.482906 10.014770 39 H 7.089050 9.347702 4.861877 3.484182 8.221052 40 H 5.505713 7.691283 2.492032 5.632210 6.768742 41 H 3.955868 4.916843 4.920317 10.751156 4.542606 42 H 6.465155 5.755082 8.247496 14.918040 6.341973 43 H 6.038516 5.194159 7.413555 14.630729 6.060823 44 H 3.283485 3.900030 3.763824 10.634464 4.106971 45 H 2.617375 4.195218 2.695275 8.931413 3.813710 46 H 5.622701 7.073852 2.924827 9.532015 6.710788 47 H 6.652373 7.841617 3.442819 10.485860 7.718582 48 H 5.881058 6.795669 4.132946 11.228261 6.762003 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438668 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866529 3.896883 2.549943 1.529056 0.000000 16 C 5.365809 2.892059 2.503899 1.499627 2.477758 17 C 7.054482 4.644411 4.772421 3.903910 4.683082 18 C 6.703015 4.263460 4.238713 3.656583 4.326145 19 C 10.730434 8.836414 8.881908 8.881638 9.192115 20 C 7.544256 5.242693 5.250231 4.912801 5.438273 21 C 8.530567 6.309408 6.508920 6.131033 6.725380 22 C 9.484760 7.380768 7.568026 7.321332 7.829571 23 C 9.563900 7.548903 7.585632 7.508455 7.869299 24 C 8.698732 6.687516 6.542270 6.558383 6.808801 25 C 7.652956 5.487329 5.288063 5.200209 5.508607 26 C 3.288795 2.527654 1.516856 2.516161 3.004354 27 C 4.020760 3.635615 2.525752 3.555137 3.568263 28 C 4.601433 4.770867 3.793463 4.696255 4.572385 29 C 4.613962 5.106089 4.334195 5.072475 5.081265 30 C 3.982182 4.384109 3.832060 4.406651 4.702472 31 C 3.266577 3.082079 2.546940 3.133899 3.707953 32 H 3.122998 4.453790 5.119493 6.636144 7.564194 33 H 1.077247 2.824507 3.701147 4.708877 5.897319 34 H 4.702462 2.635686 1.919556 2.480675 3.010685 35 H 4.635081 2.753790 2.157521 1.089632 2.153933 36 H 7.919302 5.584685 5.822189 4.936931 5.688741 37 H 8.706240 6.488295 6.815131 6.306691 7.009526 38 H 10.310784 8.253299 8.534857 8.253693 8.805591 39 H 9.002537 7.132183 6.871170 7.025581 7.144474 40 H 7.110915 4.981094 4.553582 4.566515 4.737016 41 H 4.528561 3.894210 2.722211 3.780576 3.654800 42 H 5.437345 6.153089 5.413544 6.115786 6.037555 43 H 4.438184 5.042313 4.676272 5.095196 5.453678 44 H 2.639857 1.086321 2.183122 2.664014 4.134648 45 H 3.272770 1.087361 2.157214 2.846159 4.212745 46 H 6.182678 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498574 2.163572 1.088366 48 H 5.818018 4.236222 2.805295 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714121 3.015206 2.496379 3.708475 1.398863 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938252 3.753423 2.446633 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723101 10.259291 6.735348 27 C 4.828305 7.188272 6.530940 10.535843 7.363988 28 C 6.071714 8.467169 7.875497 11.878825 8.740174 29 C 6.522821 8.911508 8.508113 12.900156 9.518452 30 C 5.828942 8.134684 7.910536 12.683248 9.047370 31 C 4.499866 6.781643 6.560176 11.427214 7.714890 32 H 7.058365 8.499372 7.730648 10.101982 8.036123 33 H 5.474566 7.183806 7.018294 11.441230 8.011355 34 H 2.471885 4.215841 3.205205 7.089143 3.804141 35 H 2.117586 4.259726 4.326703 9.774261 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825318 2.718736 2.721929 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667713 3.397195 40 H 3.756134 4.032373 2.676902 4.580455 2.144324 41 H 4.848319 7.103298 6.269617 9.803103 6.921680 42 H 7.580030 9.971270 9.580132 13.922531 10.586925 43 H 6.474261 8.684000 8.601406 13.555835 9.809050 44 H 3.044824 4.662677 4.599759 9.536046 5.744240 45 H 2.631283 3.929389 3.454797 7.854749 4.314304 46 H 2.745181 4.782777 4.140807 8.473224 5.014665 47 H 2.699149 4.526644 4.395812 9.381813 5.560744 48 H 3.427843 5.713703 5.375106 10.150666 6.475186 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015672 9.054210 9.000449 7.886268 6.675569 27 C 8.707193 9.619736 9.370679 8.140694 7.048272 28 C 10.084168 11.001240 10.734292 9.485973 8.414383 29 C 10.820551 11.834396 11.695283 10.506544 9.357648 30 C 10.279453 11.387145 11.408386 10.317627 9.086624 31 C 8.923397 10.050454 10.127069 9.085927 7.826821 32 H 8.962013 9.525642 9.241113 8.344360 7.703742 33 H 8.978466 10.028881 10.215414 9.381246 8.253472 34 H 5.150186 6.028434 5.845081 4.704525 3.519374 35 H 6.802329 8.064110 8.377913 7.511606 6.139755 36 H 2.910034 4.235250 5.267262 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287239 9.088097 8.706868 7.420462 6.425485 42 H 11.895132 12.900324 12.735459 11.527313 10.398111 43 H 10.990081 12.147994 12.254038 11.213262 9.952420 44 H 6.707647 7.877582 8.207117 7.446369 6.198513 45 H 5.309630 6.355450 6.568326 5.797380 4.631553 46 H 6.363208 7.338818 7.212734 6.061527 4.841831 47 H 6.749459 7.894717 8.044375 7.084359 5.783811 48 H 7.780934 8.868508 8.852834 7.736653 6.467104 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817366 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140927 5.140079 5.716492 6.264066 6.259474 33 H 3.391239 4.303564 4.732827 4.444696 3.555406 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709454 3.938097 4.876513 4.949467 4.038497 36 H 7.235028 8.256942 9.529094 9.938333 9.113070 37 H 8.325900 9.154325 10.513638 11.135354 10.472031 38 H 10.034666 10.647021 12.029424 12.830499 12.335100 39 H 8.102662 8.174854 9.471866 10.586609 10.537724 40 H 5.847112 6.099540 7.447745 8.446297 8.271493 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896752 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175524 5.236267 4.262830 45 H 3.443815 4.433348 5.668925 6.124804 5.451842 46 H 3.360043 3.611985 4.716920 5.485406 5.324396 47 H 3.996067 4.611349 5.522896 5.913117 5.448202 48 H 2.664162 3.039043 3.795505 4.215043 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720888 0.000000 33 H 2.930166 4.152622 0.000000 34 H 4.416303 5.385364 5.244212 0.000000 35 H 2.803853 7.005371 4.399691 3.489751 0.000000 36 H 7.763250 9.346575 8.018265 5.252159 5.199632 37 H 9.097916 9.409940 9.050648 5.697534 6.828505 38 H 10.983878 10.346213 10.833132 7.058324 8.936542 39 H 9.378734 8.349648 9.753930 4.965058 8.038298 40 H 7.068440 7.169804 7.725669 2.692920 5.585119 41 H 3.358287 5.065700 5.002576 3.154105 4.414046 42 H 3.376723 6.948015 5.218425 6.904251 5.946841 43 H 2.129348 6.938463 3.783373 6.532513 4.530008 44 H 2.971434 5.153166 2.542279 3.533468 2.451446 45 H 4.131067 4.681276 3.705978 2.394655 3.255367 46 H 4.353226 7.438349 6.390458 2.554066 3.054014 47 H 4.500981 8.580166 6.691440 3.838822 2.508831 48 H 3.199623 7.596595 5.773604 3.653542 2.478211 36 37 38 39 40 36 H 0.000000 37 H 2.264140 0.000000 38 H 4.686516 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176551 8.845190 10.139086 7.350626 5.424780 42 H 10.993530 12.213373 13.901196 11.568681 9.467829 43 H 9.609603 11.098056 13.062252 11.487137 9.183545 44 H 5.522790 6.718515 8.684791 7.984343 5.778377 45 H 4.826123 5.501552 7.205776 6.319655 4.273409 46 H 5.800384 6.802824 8.359041 6.286916 3.970207 47 H 5.429796 6.937251 8.818647 7.498717 5.131853 48 H 6.718276 8.072717 9.857315 7.990372 5.624817 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245735 4.714976 0.000000 45 H 4.478126 7.181689 6.118546 1.767179 0.000000 46 H 3.372019 6.437114 6.187959 4.651474 4.331319 47 H 4.720731 6.816606 6.074781 4.767082 4.906085 48 H 3.316154 5.104186 4.705439 4.427649 4.776665 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974717578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5576211388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000014 0.000005 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3327 2860. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 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 0.000000118 0.000005518 0.000002120 2 9 0.000002814 0.000004164 0.000001938 3 9 -0.000002558 -0.000002216 -0.000001172 4 8 -0.000000911 -0.000001181 -0.000000629 5 7 0.000004744 -0.000000914 0.000000117 6 7 0.000004388 -0.000003500 -0.000000638 7 7 0.000006962 -0.000002788 -0.000000205 8 7 -0.000001477 0.000001211 0.000000089 9 7 -0.000003590 -0.000007200 -0.000003233 10 6 0.000005979 -0.000004790 -0.000000791 11 6 0.000005966 -0.000001087 0.000000323 12 6 0.000003020 0.000000602 0.000000593 13 6 0.000000058 0.000000758 0.000000280 14 6 -0.000001057 0.000003035 0.000001055 15 6 -0.000003762 0.000003338 0.000000782 16 6 -0.000000743 0.000002946 0.000001101 17 6 -0.000000473 0.000003772 0.000001348 18 6 -0.000001018 0.000001663 0.000000435 19 6 -0.000003233 -0.000005688 -0.000002659 20 6 -0.000001576 -0.000000336 -0.000000270 21 6 -0.000000890 -0.000000063 -0.000000076 22 6 -0.000001315 -0.000001975 -0.000000940 23 6 -0.000002551 -0.000003910 -0.000001837 24 6 -0.000003328 -0.000004074 -0.000001843 25 6 -0.000002748 -0.000002416 -0.000001261 26 6 0.000000304 0.000000749 0.000000357 27 6 -0.000001128 -0.000000789 -0.000000461 28 6 -0.000001210 -0.000000669 -0.000000326 29 6 0.000000058 0.000001062 0.000000367 30 6 0.000001316 0.000002764 0.000001155 31 6 0.000001257 0.000002649 0.000001194 32 1 0.000006379 -0.000006380 -0.000001608 33 1 0.000006603 0.000000900 0.000001222 34 1 -0.000001313 -0.000001183 -0.000000613 35 1 -0.000000139 0.000004491 0.000001690 36 1 0.000000047 0.000004549 0.000001765 37 1 0.000000080 0.000001394 0.000000548 38 1 -0.000000858 -0.000001752 -0.000000764 39 1 -0.000004304 -0.000005592 -0.000002687 40 1 -0.000003373 -0.000002401 -0.000001374 41 1 -0.000002197 -0.000002081 -0.000001103 42 1 -0.000000090 0.000001124 0.000000386 43 1 0.000002380 0.000004058 0.000001857 44 1 0.000003909 0.000002307 0.000001414 45 1 0.000002998 -0.000000032 0.000000387 46 1 -0.000004793 0.000001704 0.000000030 47 1 -0.000004751 0.000004860 0.000001199 48 1 -0.000003993 0.000003399 0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007200 RMS 0.000002682 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 0.000000055 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 86 DE= 1.00D-11 DEPred=-1.47D-11 R=-6.78D-01 Trust test=-6.78D-01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00184 0.00233 0.00306 0.00351 0.00686 Eigenvalues --- 0.00843 0.01140 0.01370 0.01688 0.01777 Eigenvalues --- 0.01826 0.01897 0.01958 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02242 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02292 Eigenvalues --- 0.02303 0.02312 0.02319 0.02330 0.02565 Eigenvalues --- 0.02593 0.02691 0.03473 0.03863 0.04748 Eigenvalues --- 0.04839 0.04973 0.05376 0.05456 0.05591 Eigenvalues --- 0.05697 0.05914 0.05998 0.06535 0.06976 Eigenvalues --- 0.07567 0.08310 0.08508 0.09610 0.12763 Eigenvalues --- 0.14852 0.15554 0.15857 0.15899 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16018 Eigenvalues --- 0.16023 0.16083 0.16165 0.16620 0.17186 Eigenvalues --- 0.19193 0.19474 0.20825 0.22049 0.22250 Eigenvalues --- 0.22877 0.22891 0.23149 0.23662 0.24038 Eigenvalues --- 0.24328 0.24645 0.24890 0.24997 0.25037 Eigenvalues --- 0.25259 0.25626 0.25830 0.26580 0.26664 Eigenvalues --- 0.29557 0.29998 0.30569 0.31277 0.32596 Eigenvalues --- 0.33735 0.34180 0.34861 0.34961 0.35004 Eigenvalues --- 0.35079 0.35131 0.35375 0.35849 0.35950 Eigenvalues --- 0.35987 0.36005 0.36045 0.36065 0.36182 Eigenvalues --- 0.36405 0.36494 0.36633 0.37208 0.38498 Eigenvalues --- 0.39302 0.40416 0.41674 0.42442 0.42927 Eigenvalues --- 0.43267 0.43912 0.46111 0.46287 0.46877 Eigenvalues --- 0.47102 0.47331 0.47629 0.48078 0.48343 Eigenvalues --- 0.48838 0.49453 0.50651 0.52240 0.52852 Eigenvalues --- 0.53517 0.53768 0.54591 0.55792 0.60192 Eigenvalues --- 0.63572 0.67418 1.29255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.54493234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84251864D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.444944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902447 8.102863 6.706420 2 9 0 -1.699275 11.030199 3.033320 3 9 0 2.320427 9.171554 -0.074991 4 8 0 1.177582 8.315601 4.491141 5 7 0 1.079842 11.286283 4.981159 6 7 0 2.365007 11.070273 5.328378 7 7 0 2.160002 13.023978 4.212442 8 7 0 -0.480229 7.326224 6.511742 9 7 0 3.576370 4.014613 12.029189 10 6 0 2.968609 12.139588 4.846965 11 6 0 0.978624 12.447405 4.314602 12 6 0 0.046889 10.313644 5.240528 13 6 0 0.063547 9.133605 4.239015 14 6 0 -1.257828 8.318821 4.395547 15 6 0 -1.261726 7.089072 3.486858 16 6 0 -1.427505 7.895022 5.824002 17 6 0 -2.170449 7.374831 8.072029 18 6 0 -0.877061 7.027926 7.795430 19 6 0 2.820373 4.524963 11.313524 20 6 0 0.069204 6.385527 8.712604 21 6 0 -0.208796 6.272115 10.078867 22 6 0 0.686807 5.661114 10.934424 23 6 0 1.889667 5.153237 10.432870 24 6 0 2.180770 5.263857 9.070546 25 6 0 1.275265 5.874596 8.223257 26 6 0 0.192234 9.629927 2.811445 27 6 0 1.221016 9.172601 1.994429 28 6 0 1.316969 9.629082 0.693060 29 6 0 0.422663 10.534037 0.153054 30 6 0 -0.605855 11.000354 0.960015 31 6 0 -0.699051 10.542223 2.258826 32 1 0 4.029082 12.289082 4.964804 33 1 0 0.039494 12.822857 3.943750 34 1 0 0.993769 7.855469 5.327938 35 1 0 -2.085065 8.974378 4.124951 36 1 0 -2.727328 7.232068 8.981702 37 1 0 -1.126518 6.675002 10.482830 38 1 0 0.465371 5.580073 11.988527 39 1 0 3.109698 4.870430 8.684145 40 1 0 1.494102 5.955043 7.169078 41 1 0 1.937959 8.466335 2.381124 42 1 0 0.532949 10.865638 -0.868448 43 1 0 -1.330831 11.713257 0.596402 44 1 0 -0.907588 10.831386 5.208789 45 1 0 0.198772 9.920683 6.242959 46 1 0 -0.410926 6.452191 3.721428 47 1 0 -2.176949 6.517097 3.627400 48 1 0 -1.196989 7.386890 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848565 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784173 0.000000 5 N 5.382315 3.403402 5.619234 3.012411 0.000000 6 N 6.200855 4.667685 5.727436 3.114348 1.348655 7 N 7.487702 4.501055 5.766194 4.817846 2.185693 8 N 2.551119 5.225412 7.391480 2.794644 4.523116 9 N 9.328490 12.568872 13.216755 9.004157 10.429984 10 C 7.363560 5.129248 5.784031 4.237601 2.076915 11 C 6.297504 3.289574 5.639164 4.140357 1.342665 12 C 3.966733 2.904188 5.893054 2.414999 1.442322 13 C 3.993449 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753040 3.991194 5.464002 2.909155 5.033136 16 C 1.731274 4.206080 7.104552 2.956330 4.300911 17 C 1.711941 6.242781 9.474710 4.991705 5.951246 18 C 2.538429 6.274705 8.761427 4.098535 5.466552 19 C 8.171748 11.458931 12.310120 7.975752 9.425696 20 C 3.975516 7.546838 9.489562 4.772257 6.241993 21 C 4.688368 8.631374 10.858386 6.109056 7.265611 22 C 6.059778 9.846213 11.670439 6.985919 8.199901 23 C 6.749154 10.108042 11.258222 6.768438 8.245678 24 C 6.283959 9.206169 9.946379 5.593789 7.362387 25 C 4.971846 7.897062 8.990174 4.460576 6.311557 26 C 5.203826 2.363852 3.615359 2.349413 2.870370 27 C 6.352176 3.613594 2.343332 2.640058 3.661713 28 C 7.502887 4.066654 1.343935 4.021204 4.603297 29 C 7.740385 3.611749 2.347312 4.930554 4.930351 30 C 6.833078 2.344152 3.602621 4.780941 4.369546 31 C 5.530509 1.355880 4.054957 3.669173 3.336043 32 H 8.282738 6.174908 6.167497 4.913650 3.115106 33 H 6.210129 2.658161 5.889393 4.680837 2.125935 34 H 4.140279 4.753595 5.716970 0.972490 3.449369 35 H 2.844579 2.359427 6.089890 3.348575 4.011812 36 H 2.442511 7.132036 10.548229 6.048761 6.850952 37 H 4.410668 8.648179 11.383400 6.625766 7.510015 38 H 6.753319 10.704452 12.722752 8.012562 9.057682 39 H 7.106751 9.643693 9.790051 5.760517 7.680859 40 H 4.914960 7.284186 7.969021 3.583820 5.777605 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764331 4.498188 2.587387 5.970213 5.890157 43 H 7.268923 2.557516 4.499190 5.745015 5.021927 44 H 3.696918 2.323566 6.410418 3.345464 2.051494 45 H 3.624476 3.890423 6.706647 2.569674 2.057495 46 H 4.224046 4.805361 5.409993 2.566732 5.213229 47 H 3.538554 4.577029 6.401581 3.903018 5.931652 48 H 4.648389 3.725024 4.678875 3.271174 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849085 6.687451 0.000000 9 N 9.805642 12.011507 7.606904 0.000000 10 C 1.318912 1.355953 6.150971 10.861351 0.000000 11 C 2.201430 1.318532 5.760397 11.720713 2.082834 12 C 2.440057 3.587216 3.289151 9.910647 3.467767 13 C 3.199081 4.419370 2.954253 9.961467 4.224325 14 C 4.643878 5.818384 2.463370 10.008405 5.715314 15 C 5.691604 6.888962 3.133194 10.287414 6.727060 16 C 4.971018 6.463244 1.301480 8.865702 6.188438 17 C 6.461755 8.097042 2.300805 7.744425 7.714523 18 C 5.739157 7.616705 1.376340 6.843816 7.043559 19 C 8.880902 11.094806 6.465149 1.159381 9.991041 20 C 6.218565 8.288059 2.455724 5.377842 7.513917 21 C 7.225921 9.252773 3.729504 4.819497 8.479148 22 C 7.968885 10.078052 4.867719 3.501293 9.177931 23 C 7.828991 10.035704 5.070850 2.586439 9.009748 24 C 6.910299 9.155386 4.228682 3.501696 8.107713 25 C 6.046729 8.245184 2.849257 4.820761 7.315524 26 C 3.623602 4.165871 4.410380 11.311540 4.260281 27 C 4.003136 4.542509 5.168120 11.526012 4.471472 28 C 4.966044 4.962063 6.510771 12.850485 5.126936 29 C 5.553758 5.069200 7.179011 13.910117 5.576059 30 C 5.283324 4.724754 6.658580 13.741113 5.402131 31 C 4.369147 4.260271 5.336462 12.503956 4.764637 32 H 2.094474 2.144663 6.881632 10.889321 1.077422 33 H 3.224400 2.146904 6.089144 12.468720 3.140440 34 H 3.495034 5.414602 1.963202 8.144248 4.741836 35 H 5.064006 5.867496 3.314918 10.914582 6.006620 36 H 7.349182 8.954220 3.340512 7.705570 8.580414 37 H 7.620862 9.509389 4.075699 5.620147 8.854081 38 H 8.837901 10.897293 5.825665 3.482906 10.014757 39 H 7.088991 9.347642 4.861876 3.484181 8.220981 40 H 5.505655 7.691226 2.492029 5.632210 6.768677 41 H 3.955904 4.916823 4.920314 10.751157 4.542621 42 H 6.465213 5.755101 8.247496 14.918043 6.342029 43 H 6.038564 5.194194 7.413558 14.630734 6.060877 44 H 3.283482 3.900035 3.763840 10.634479 4.106971 45 H 2.617363 4.195219 2.695275 8.931421 3.813704 46 H 5.622702 7.073835 2.924822 9.532009 6.710780 47 H 6.652376 7.841615 3.442815 10.485856 7.718582 48 H 5.881073 6.795664 4.132943 11.228257 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866521 3.896883 2.549942 1.529056 0.000000 16 C 5.365813 2.892060 2.503899 1.499627 2.477757 17 C 7.054497 4.644417 4.772423 3.903910 4.683079 18 C 6.703021 4.263466 4.238716 3.656583 4.326141 19 C 10.730426 8.836420 8.881912 8.881638 9.192111 20 C 7.544258 5.242701 5.250235 4.912802 5.438270 21 C 8.530588 6.309425 6.508930 6.131036 6.725375 22 C 9.484775 7.380785 7.568035 7.321334 7.829565 23 C 9.563895 7.548909 7.585636 7.508456 7.869296 24 C 8.698708 6.687513 6.542269 6.558382 6.808800 25 C 7.652934 5.487324 5.288061 5.200208 5.508607 26 C 3.288780 2.527655 1.516856 2.516160 3.004352 27 C 4.020734 3.635618 2.525752 3.555134 3.568255 28 C 4.601412 4.770870 3.793463 4.696252 4.572377 29 C 4.613952 5.106092 4.334196 5.072473 5.081260 30 C 3.982184 4.384112 3.832061 4.406650 4.702470 31 C 3.266578 3.082081 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119499 6.636147 7.564197 33 H 1.077247 2.824507 3.701126 4.708875 5.897305 34 H 4.702441 2.635686 1.919557 2.480673 3.010681 35 H 4.635092 2.753793 2.157521 1.089632 2.153933 36 H 7.919321 5.584690 5.822191 4.936930 5.688739 37 H 8.706279 6.488322 6.815146 6.306695 7.009520 38 H 10.310810 8.253320 8.534869 8.253696 8.805584 39 H 9.002496 7.132172 6.871164 7.025579 7.144475 40 H 7.110873 4.981077 4.553572 4.566513 4.737020 41 H 4.528530 3.894213 2.722211 3.780571 3.654790 42 H 5.437337 6.153093 5.413544 6.115783 6.037549 43 H 4.438195 5.042315 4.676273 5.095197 5.453678 44 H 2.639864 1.086321 2.183123 2.664023 4.134655 45 H 3.272775 1.087361 2.157213 2.846152 4.212739 46 H 6.182661 4.174694 2.771823 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818007 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392499 3.763927 2.446766 2.417166 23 C 6.305765 5.195536 4.257385 1.427058 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417639 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259295 6.735351 27 C 4.828303 7.188271 6.530940 10.535845 7.363989 28 C 6.071711 8.467167 7.875496 11.878827 8.740175 29 C 6.522820 8.911509 8.508114 12.900159 9.518454 30 C 5.828942 8.134686 7.910539 12.683252 9.047374 31 C 4.499867 6.781646 6.560180 11.427219 7.714894 32 H 7.058352 8.499347 7.730617 10.101919 8.036081 33 H 5.474577 7.183838 7.018314 11.441237 8.011371 34 H 2.471884 4.215842 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718734 2.721930 4.570632 2.155747 38 H 6.851520 5.050511 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756133 4.032376 2.676903 4.580454 2.144324 41 H 4.848316 7.103295 6.269615 9.803104 6.921680 42 H 7.580029 9.971270 9.580133 13.922533 10.586927 43 H 6.474263 8.684003 8.601409 13.555840 9.809055 44 H 3.044838 4.662697 4.599778 9.536062 5.744259 45 H 2.631275 3.929386 3.454798 7.854758 4.314309 46 H 2.745180 4.782773 4.140802 8.473218 5.014659 47 H 2.699149 4.526641 4.395808 9.381809 5.560739 48 H 3.427842 5.713701 5.375103 10.150662 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015682 9.054219 9.000453 7.886266 6.675566 27 C 8.707200 9.619743 9.370681 8.140691 7.048268 28 C 10.084174 11.001246 10.734294 9.485969 8.414379 29 C 10.820559 11.834403 11.695286 10.506541 9.357644 30 C 10.279463 11.387155 11.408391 10.317625 9.086622 31 C 8.923408 10.050465 10.127074 9.085926 7.826820 32 H 8.961983 9.525604 9.241056 8.344289 7.703678 33 H 8.978504 10.028914 10.215424 9.381235 8.253462 34 H 5.150194 6.028442 5.845085 4.704524 3.519371 35 H 6.802332 8.064113 8.377914 7.511606 6.139754 36 H 2.910032 4.235250 5.267264 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287244 9.088102 8.706869 7.420458 6.425480 42 H 11.895140 12.900331 12.735462 11.527310 10.398107 43 H 10.990093 12.148005 12.254043 11.213261 9.952418 44 H 6.707677 7.877609 8.207134 7.446376 6.198519 45 H 5.309647 6.355467 6.568334 5.797378 4.631548 46 H 6.363199 7.338810 7.212728 6.061525 4.841830 47 H 6.749449 7.894708 8.044371 7.084361 5.783813 48 H 7.780929 8.868503 8.852830 7.736651 6.467103 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140959 5.140119 5.716551 6.264135 6.259537 33 H 3.391201 4.303512 4.732771 4.444647 3.555371 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235029 8.256941 9.529093 9.938333 9.113072 37 H 8.325914 9.154336 10.513649 11.135367 10.472047 38 H 10.034677 10.647030 12.029433 12.830510 12.335114 39 H 8.102655 8.174846 9.471858 10.586601 10.537718 40 H 5.847102 6.099529 7.447734 8.446287 8.271484 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196980 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668931 6.124808 5.451845 46 H 3.360041 3.611978 4.716913 5.485402 5.324395 47 H 3.996064 4.611340 5.522886 5.913110 5.448199 48 H 2.664159 3.039033 3.795495 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720933 0.000000 33 H 2.930138 4.152623 0.000000 34 H 4.416303 5.385342 5.244192 0.000000 35 H 2.803854 7.005384 4.399702 3.489750 0.000000 36 H 7.763253 9.346546 8.018303 5.252160 5.199632 37 H 9.097932 9.409926 9.050705 5.697546 6.828511 38 H 10.983892 10.346183 10.833177 7.058334 8.936546 39 H 9.378728 8.349561 9.753902 4.965053 8.038296 40 H 7.068431 7.169728 7.725639 2.692908 5.585117 41 H 3.358287 5.065728 5.002525 3.154103 4.414042 42 H 3.376724 6.948092 5.218377 6.904250 5.946839 43 H 2.129348 6.938529 3.783351 6.532513 4.530010 44 H 2.971428 5.153166 2.542291 3.533474 2.451456 45 H 4.131067 4.681267 3.705987 2.394659 3.255360 46 H 4.353227 7.438343 6.390437 2.554061 3.054014 47 H 4.500980 8.580168 6.691435 3.838818 2.508830 48 H 3.199622 7.596609 5.773582 3.653537 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264134 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303710 4.943407 4.291270 0.000000 40 H 4.768320 4.285667 4.942264 2.466164 0.000000 41 H 8.176549 8.845199 10.139093 7.350618 5.424768 42 H 10.993530 12.213385 13.901207 11.568673 9.467819 43 H 9.609606 11.098073 13.062266 11.487131 9.183537 44 H 5.522809 6.718554 8.684823 7.984341 5.778372 45 H 4.826119 5.501577 7.205797 6.319647 4.273392 46 H 5.800380 6.802814 8.359031 6.286917 3.970211 47 H 5.429793 6.937238 8.818634 7.498722 5.131862 48 H 6.718274 8.072711 9.857309 7.990371 5.624818 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478133 7.181694 6.118547 1.767179 0.000000 46 H 3.372010 6.437109 6.187959 4.651480 4.331314 47 H 4.720721 6.816598 6.074780 4.767091 4.906078 48 H 3.316142 5.104178 4.705439 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5970919840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572413749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000027 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3446 3298. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1098 588. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 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 0.000000129 0.000005394 0.000002056 2 9 0.000002775 0.000004164 0.000001949 3 9 -0.000002558 -0.000002198 -0.000001162 4 8 -0.000001018 -0.000001214 -0.000000559 5 7 0.000004406 -0.000001299 0.000000186 6 7 0.000004595 -0.000003696 -0.000000801 7 7 0.000007046 -0.000003104 -0.000000077 8 7 -0.000001321 0.000001169 0.000000366 9 7 -0.000003536 -0.000007266 -0.000003158 10 6 0.000005841 -0.000004244 -0.000001051 11 6 0.000006406 -0.000000563 0.000000472 12 6 0.000002899 0.000000438 0.000000556 13 6 0.000000374 0.000000752 0.000000329 14 6 -0.000001040 0.000003082 0.000001046 15 6 -0.000003835 0.000003250 0.000000744 16 6 -0.000001035 0.000002996 0.000000947 17 6 -0.000000230 0.000003815 0.000001417 18 6 -0.000001133 0.000001553 0.000000472 19 6 -0.000003276 -0.000005619 -0.000002745 20 6 -0.000001604 -0.000000279 -0.000000314 21 6 -0.000000868 -0.000000109 -0.000000181 22 6 -0.000001285 -0.000001897 -0.000000950 23 6 -0.000002599 -0.000003928 -0.000001717 24 6 -0.000003385 -0.000004119 -0.000001905 25 6 -0.000002839 -0.000002299 -0.000001236 26 6 0.000000107 0.000000933 0.000000351 27 6 -0.000001121 -0.000000775 -0.000000475 28 6 -0.000001257 -0.000000597 -0.000000428 29 6 -0.000000007 0.000001080 0.000000431 30 6 0.000001432 0.000002653 0.000001195 31 6 0.000001439 0.000002568 0.000001088 32 1 0.000006239 -0.000006403 -0.000001582 33 1 0.000006541 0.000000835 0.000001228 34 1 -0.000001252 -0.000001141 -0.000000604 35 1 -0.000000134 0.000004581 0.000001718 36 1 0.000000099 0.000004575 0.000001725 37 1 0.000000095 0.000001447 0.000000539 38 1 -0.000000830 -0.000001724 -0.000000784 39 1 -0.000004298 -0.000005650 -0.000002708 40 1 -0.000003399 -0.000002453 -0.000001387 41 1 -0.000002136 -0.000002114 -0.000001058 42 1 -0.000000089 0.000001117 0.000000438 43 1 0.000002376 0.000004060 0.000001860 44 1 0.000003859 0.000002245 0.000001350 45 1 0.000003010 0.000000045 0.000000453 46 1 -0.000004819 0.000001716 0.000000012 47 1 -0.000004762 0.000004832 0.000001200 48 1 -0.000004003 0.000003392 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007266 RMS 0.000002683 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 0.000000058 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 87 DE= 5.00D-12 DEPred=-1.44D-11 R=-3.46D-01 Trust test=-3.46D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00168 0.00238 0.00280 0.00359 0.00692 Eigenvalues --- 0.00844 0.01140 0.01366 0.01690 0.01777 Eigenvalues --- 0.01830 0.01901 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02237 0.02242 Eigenvalues --- 0.02252 0.02257 0.02274 0.02282 0.02292 Eigenvalues --- 0.02303 0.02312 0.02319 0.02331 0.02570 Eigenvalues --- 0.02598 0.02704 0.03473 0.03851 0.04745 Eigenvalues --- 0.04844 0.04996 0.05383 0.05460 0.05596 Eigenvalues --- 0.05698 0.05935 0.06041 0.06537 0.07028 Eigenvalues --- 0.07562 0.08258 0.08483 0.09622 0.12773 Eigenvalues --- 0.14862 0.15558 0.15821 0.15901 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16024 0.16082 0.16166 0.16608 0.17180 Eigenvalues --- 0.19243 0.19464 0.20940 0.22051 0.22275 Eigenvalues --- 0.22858 0.22917 0.23160 0.23654 0.24058 Eigenvalues --- 0.24363 0.24665 0.24893 0.24997 0.25049 Eigenvalues --- 0.25295 0.25622 0.25812 0.26537 0.26667 Eigenvalues --- 0.29518 0.29995 0.30582 0.31294 0.32596 Eigenvalues --- 0.33719 0.34184 0.34865 0.34959 0.35006 Eigenvalues --- 0.35068 0.35124 0.35371 0.35846 0.35950 Eigenvalues --- 0.35988 0.36005 0.36047 0.36061 0.36188 Eigenvalues --- 0.36407 0.36495 0.36646 0.37227 0.38554 Eigenvalues --- 0.39327 0.40419 0.41712 0.42434 0.42938 Eigenvalues --- 0.43267 0.43958 0.46112 0.46286 0.46886 Eigenvalues --- 0.47060 0.47330 0.47626 0.48077 0.48344 Eigenvalues --- 0.48841 0.49462 0.50647 0.52254 0.52956 Eigenvalues --- 0.53596 0.53744 0.54589 0.55829 0.60197 Eigenvalues --- 0.63567 0.67502 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.85096798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42161 0.57839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 -0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 -0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 -0.00000 0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 -0.00000 0.00000 0.00000 2.21683 A15 1.97148 0.00000 0.00000 -0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 -0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 -0.00000 0.00000 0.00000 1.89853 A21 1.91379 -0.00000 0.00000 -0.00000 0.00000 1.91379 A22 1.92783 0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 -0.00000 0.00000 -0.00000 1.90085 A25 1.93951 0.00000 -0.00000 0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 0.00000 1.91467 A27 1.94178 0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 -0.00000 -0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 -0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 0.00000 0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 0.00000 -0.00000 0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 -0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 -0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 -0.00000 0.00000 0.00000 1.98582 A40 2.15073 -0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 0.00000 -0.00000 -0.00000 -0.00000 2.14660 A42 1.92941 0.00000 -0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 -0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 0.00000 -0.00000 0.00000 -0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 -0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 -0.00000 -0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 -0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 -0.00000 0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 0.00000 2.09994 A56 2.09323 0.00000 -0.00000 0.00000 -0.00000 2.09323 A57 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 0.00000 -0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 0.00000 -0.00000 0.00000 -0.00000 2.08984 A61 2.09323 0.00000 -0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 0.00000 2.10012 A63 2.10825 -0.00000 -0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 0.00000 -0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 0.00000 2.10358 A67 2.13474 0.00000 -0.00000 0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 -0.00000 -0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 -0.00000 0.00000 2.06848 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0.00000 0.00000 -0.85336 D7 -2.93646 -0.00000 -0.00000 0.00000 -0.00000 -2.93646 D8 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 0.00000 0.00000 -0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 0.00000 -0.00819 D11 -3.13736 0.00000 -0.00000 0.00000 -0.00000 -3.13736 D12 -3.07208 -0.00000 -0.00000 0.00000 -0.00000 -3.07208 D13 0.08193 -0.00000 -0.00000 0.00000 -0.00000 0.08193 D14 -1.34928 0.00000 0.00001 -0.00000 0.00001 -1.34927 D15 2.79535 0.00000 0.00002 -0.00000 0.00001 2.79536 D16 0.74826 0.00000 0.00002 -0.00000 0.00001 0.74828 D17 1.70617 0.00000 0.00002 -0.00000 0.00001 1.70619 D18 -0.43237 0.00000 0.00002 -0.00000 0.00001 -0.43236 D19 -2.47946 0.00000 0.00002 -0.00000 0.00001 -2.47945 D20 -0.00284 -0.00000 -0.00000 0.00000 0.00000 -0.00284 D21 3.13052 -0.00000 -0.00000 0.00000 -0.00000 3.13052 D22 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 -0.00000 0.00000 -3.13505 D24 0.00591 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00094 D98 -3.13371 0.00000 0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 -0.00000 0.00000 -0.00940 D103 -0.00158 0.00000 -0.00000 0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 -0.00000 0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00127 D109 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 -0.00000 0.00000 0.00000 3.12256 D122 0.00187 -0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.132652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902443 8.102869 6.706419 2 9 0 -1.699273 11.030195 3.033322 3 9 0 2.320436 9.171564 -0.074988 4 8 0 1.177585 8.315597 4.491141 5 7 0 1.079836 11.286284 4.981158 6 7 0 2.365006 11.070277 5.328359 7 7 0 2.159978 13.023992 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576364 4.014606 12.029190 10 6 0 2.968597 12.139600 4.846950 11 6 0 0.978604 12.447413 4.314615 12 6 0 0.046890 10.313638 5.240530 13 6 0 0.063550 9.133601 4.239015 14 6 0 -1.257825 8.318815 4.395544 15 6 0 -1.261720 7.089066 3.486856 16 6 0 -1.427504 7.895017 5.824000 17 6 0 -2.170446 7.374838 8.072030 18 6 0 -0.877060 7.027926 7.795429 19 6 0 2.820368 4.524957 11.313525 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208785 6.272138 10.078871 22 6 0 0.686816 5.661136 10.934429 23 6 0 1.889664 5.153233 10.432870 24 6 0 2.180755 5.263828 9.070542 25 6 0 1.275252 5.874569 8.223252 26 6 0 0.192239 9.629926 2.811446 27 6 0 1.221022 9.172603 1.994430 28 6 0 1.316977 9.629088 0.693063 29 6 0 0.422670 10.534044 0.153058 30 6 0 -0.605850 11.000357 0.960019 31 6 0 -0.699047 10.542222 2.258828 32 1 0 4.029070 12.289097 4.964778 33 1 0 0.039468 12.822863 3.943777 34 1 0 0.993771 7.855463 5.327936 35 1 0 -2.085062 8.974371 4.124946 36 1 0 -2.727323 7.232080 8.981705 37 1 0 -1.126496 6.675048 10.482837 38 1 0 0.465390 5.580114 11.988534 39 1 0 3.109674 4.870381 8.684138 40 1 0 1.494080 5.954998 7.169070 41 1 0 1.937966 8.466337 2.381125 42 1 0 0.532957 10.865647 -0.868443 43 1 0 -1.330826 11.713260 0.596406 44 1 0 -0.907591 10.831375 5.208794 45 1 0 0.198779 9.920676 6.242960 46 1 0 -0.410921 6.452185 3.721431 47 1 0 -2.176944 6.517091 3.627394 48 1 0 -1.196978 7.386883 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647509 4.215518 4.784174 0.000000 5 N 5.382305 3.403394 5.619230 3.012416 0.000000 6 N 6.200853 4.667672 5.727413 3.114348 1.348655 7 N 7.487687 4.501042 5.766198 4.817858 2.185693 8 N 2.551119 5.225410 7.391482 2.794645 4.523120 9 N 9.328490 12.568869 13.216758 9.004157 10.429991 10 C 7.363554 5.129233 5.784014 4.237607 2.076915 11 C 6.297485 3.289566 5.639177 4.140369 1.342665 12 C 3.966723 2.904188 5.893053 2.415000 1.442322 13 C 3.993445 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437288 3.822758 15 C 3.753046 3.991196 5.464007 2.909154 5.033136 16 C 1.731274 4.206077 7.104554 2.956331 4.300910 17 C 1.711941 6.242773 9.474711 4.991704 5.951238 18 C 2.538429 6.274700 8.761429 4.098534 5.466551 19 C 8.171747 11.458929 12.310123 7.975752 9.425703 20 C 3.975516 7.546834 9.489564 4.772257 6.241994 21 C 4.688368 8.631362 10.858383 6.109048 7.265595 22 C 6.059778 9.846203 11.670436 6.985913 8.199890 23 C 6.749153 10.108039 11.258225 6.768437 8.245683 24 C 6.283958 9.206173 9.946388 5.593796 7.362408 25 C 4.971845 7.897066 8.990182 4.460584 6.311578 26 C 5.203823 2.363852 3.615359 2.349414 2.870366 27 C 6.352175 3.613595 2.343332 2.640059 3.661711 28 C 7.502886 4.066654 1.343935 4.021204 4.603292 29 C 7.740383 3.611749 2.347312 4.930554 4.930343 30 C 6.833073 2.344152 3.602621 4.780941 4.369537 31 C 5.530503 1.355880 4.054957 3.669173 3.336036 32 H 8.282735 6.174890 6.167470 4.913654 3.115106 33 H 6.210104 2.658159 5.889421 4.680851 2.125935 34 H 4.140279 4.753595 5.716970 0.972490 3.449376 35 H 2.844579 2.359426 6.089889 3.348575 4.011810 36 H 2.442512 7.132028 10.548230 6.048759 6.850942 37 H 4.410667 8.648159 11.383391 6.625754 7.509985 38 H 6.753320 10.704437 12.722746 8.012552 9.057662 39 H 7.106750 9.643703 9.790065 5.760530 7.680893 40 H 4.914958 7.284198 7.969036 3.583839 5.777644 41 H 6.501526 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498189 2.587387 5.970213 5.890148 43 H 7.268918 2.557516 4.499190 5.745016 5.021917 44 H 3.696899 2.323568 6.410420 3.345464 2.051494 45 H 3.624472 3.890425 6.706643 2.569671 2.057496 46 H 4.224050 4.805364 5.410002 2.566731 5.213232 47 H 3.538564 4.577030 6.401585 3.903018 5.931651 48 H 4.648395 3.725028 4.678877 3.271169 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849096 6.687457 0.000000 9 N 9.805662 12.011523 7.606903 0.000000 10 C 1.318912 1.355953 6.150982 10.861376 0.000000 11 C 2.201430 1.318532 5.760399 11.720719 2.082834 12 C 2.440057 3.587216 3.289150 9.910645 3.467768 13 C 3.199076 4.419373 2.954253 9.961466 4.224324 14 C 4.643877 5.818384 2.463369 10.008404 5.715313 15 C 5.691600 6.888965 3.133191 10.287411 6.727059 16 C 4.971022 6.463243 1.301480 8.865702 6.188441 17 C 6.461758 8.097030 2.300805 7.744424 7.714522 18 C 5.739166 7.616704 1.376340 6.843816 7.043565 19 C 8.880922 11.094820 6.465149 1.159381 9.991064 20 C 6.218578 8.288063 2.455724 5.377841 7.513929 21 C 7.225918 9.252757 3.729503 4.819497 8.479142 22 C 7.968886 10.078041 4.867717 3.501293 9.177931 23 C 7.829009 10.035716 5.070849 2.586439 9.009768 24 C 6.910334 9.155417 4.228682 3.501696 8.107753 25 C 6.046763 8.245214 2.849258 4.820761 7.315562 26 C 3.623587 4.165871 4.410381 11.311540 4.260270 27 C 4.003118 4.542514 5.168121 11.526013 4.471460 28 C 4.966021 4.962064 6.510773 12.850487 5.126918 29 C 5.553734 5.069193 7.179012 13.910117 5.576035 30 C 5.283301 4.724742 6.658580 13.741113 5.402108 31 C 4.369129 4.260262 5.336462 12.503955 4.764619 32 H 2.094474 2.144663 6.881646 10.889355 1.077422 33 H 3.224400 2.146904 6.089141 12.468718 3.140440 34 H 3.495041 5.414614 1.963204 8.144248 4.741846 35 H 5.064003 5.867491 3.314918 10.914581 6.006615 36 H 7.349184 8.954205 3.340512 7.705568 8.580411 37 H 7.620844 9.509353 4.075696 5.620147 8.854057 38 H 8.837893 10.897270 5.825663 3.482905 10.014745 39 H 7.089040 9.347691 4.861877 3.484181 8.221038 40 H 5.505707 7.691276 2.492032 5.632210 6.768733 41 H 3.955889 4.916833 4.920317 10.751159 4.542615 42 H 6.465187 5.755092 8.247497 14.918044 6.342004 43 H 6.038542 5.194177 7.413557 14.630733 6.060851 44 H 3.283483 3.900033 3.763833 10.634472 4.106971 45 H 2.617368 4.195218 2.695276 8.931417 3.813706 46 H 5.622701 7.073844 2.924818 9.532004 6.710784 47 H 6.652375 7.841616 3.442814 10.485855 7.718581 48 H 5.881063 6.795666 4.132941 11.228252 6.762005 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438661 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866525 3.896883 2.549942 1.529056 0.000000 16 C 5.365809 2.892058 2.503899 1.499627 2.477758 17 C 7.054481 4.644406 4.772419 3.903910 4.683083 18 C 6.703014 4.263460 4.238714 3.656582 4.326142 19 C 10.730431 8.836418 8.881911 8.881637 9.192108 20 C 7.544256 5.242696 5.250233 4.912801 5.438269 21 C 8.530566 6.309408 6.508921 6.131033 6.725377 22 C 9.484758 7.380770 7.568028 7.321332 7.829567 23 C 9.563898 7.548906 7.585635 7.508455 7.869293 24 C 8.698730 6.687522 6.542274 6.558383 6.808794 25 C 7.652955 5.487334 5.288068 5.200209 5.508601 26 C 3.288787 2.527654 1.516856 2.516161 3.004354 27 C 4.020747 3.635617 2.525752 3.555135 3.568258 28 C 4.601422 4.770869 3.793463 4.696253 4.572381 29 C 4.613957 5.106091 4.334196 5.072474 5.081265 30 C 3.982183 4.384111 3.832061 4.406651 4.702475 31 C 3.266577 3.082080 2.546941 3.133900 3.707957 32 H 3.122998 4.453789 5.119496 6.636146 7.564194 33 H 1.077247 2.824507 3.701135 4.708876 5.897313 34 H 4.702452 2.635687 1.919557 2.480673 3.010678 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919301 5.584679 5.822187 4.936930 5.688744 37 H 8.706240 6.488293 6.815130 6.306690 7.009525 38 H 10.310782 8.253299 8.534857 8.253693 8.805588 39 H 9.002534 7.132190 6.871175 7.025581 7.144466 40 H 7.110913 4.981101 4.553588 4.566515 4.737008 41 H 4.528545 3.894212 2.722211 3.780573 3.654792 42 H 5.437341 6.153091 5.413544 6.115785 6.037555 43 H 4.438189 5.042314 4.676272 5.095198 5.453682 44 H 2.639861 1.086321 2.183122 2.664019 4.134653 45 H 3.272773 1.087361 2.157213 2.846155 4.212740 46 H 6.182670 4.174694 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163571 1.088366 48 H 5.818013 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140473 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192047 5.723102 10.259295 6.735350 27 C 4.828304 7.188270 6.530940 10.535846 7.363990 28 C 6.071712 8.467167 7.875497 11.878828 8.740176 29 C 6.522821 8.911507 8.508114 12.900159 9.518454 30 C 5.828942 8.134682 7.910537 12.683251 9.047372 31 C 4.499866 6.781641 6.560177 11.427218 7.714892 32 H 7.058357 8.499350 7.730628 10.101951 8.036099 33 H 5.474570 7.183813 7.018301 11.441235 8.011361 34 H 2.471885 4.215842 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825318 2.718736 2.721929 4.570632 2.155747 38 H 6.851518 5.050512 4.634702 2.667381 3.396670 39 H 6.157500 5.875938 4.619400 2.667712 3.397195 40 H 3.756134 4.032373 2.676902 4.580454 2.144324 41 H 4.848317 7.103296 6.269617 9.803106 6.921682 42 H 7.580029 9.971269 9.580133 13.922534 10.586927 43 H 6.474261 8.683998 8.601406 13.555839 9.809052 44 H 3.044829 4.662678 4.599765 9.536054 5.744248 45 H 2.631277 3.929379 3.454793 7.854754 4.314304 46 H 2.745179 4.782775 4.140801 8.473213 5.014656 47 H 2.699151 4.526650 4.395812 9.381808 5.560741 48 H 3.427843 5.713704 5.375103 10.150658 6.475180 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015673 9.054212 9.000452 7.886272 6.675573 27 C 8.707194 9.619738 9.370682 8.140698 7.048276 28 C 10.084168 11.001242 10.734295 9.485977 8.414387 29 C 10.820551 11.834397 11.695286 10.506548 9.357651 30 C 10.279454 11.387147 11.408389 10.317631 9.086628 31 C 8.923399 10.050456 10.127072 9.085931 7.826826 32 H 8.961984 9.525611 9.241084 8.344337 7.703722 33 H 8.978475 10.028889 10.215419 9.381249 8.253476 34 H 5.150188 6.028437 5.845085 4.704530 3.519379 35 H 6.802330 8.064111 8.377914 7.511607 6.139756 36 H 2.910034 4.235250 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287240 9.088099 8.706870 7.420466 6.425489 42 H 11.895133 12.900326 12.735463 11.527317 10.398115 43 H 10.990083 12.147996 12.254041 11.213267 9.952424 44 H 6.707653 7.877588 8.207125 7.446379 6.198523 45 H 5.309628 6.355450 6.568330 5.797386 4.631559 46 H 6.363200 7.338810 7.212723 6.061515 4.841820 47 H 6.749459 7.894715 8.044371 7.084353 5.783805 48 H 7.780930 8.868502 8.852826 7.736644 6.467096 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140944 5.140101 5.716524 6.264103 6.259507 33 H 3.391218 4.303536 4.732797 4.444670 3.555387 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038496 36 H 7.235026 8.256940 9.529092 9.938331 9.113067 37 H 8.325899 9.154325 10.513638 11.135353 10.472031 38 H 10.034667 10.647022 12.029425 12.830500 12.335102 39 H 8.102667 8.174859 9.471871 10.586614 10.537730 40 H 5.847117 6.099545 7.447750 8.446302 8.271498 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175522 5.236265 4.262827 45 H 3.443815 4.433351 5.668928 6.124806 5.451844 46 H 3.360047 3.611986 4.716922 5.485411 5.324403 47 H 3.996065 4.611343 5.522889 5.913114 5.448201 48 H 2.664160 3.039034 3.795498 4.215041 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720911 0.000000 33 H 2.930150 4.152623 0.000000 34 H 4.416303 5.385353 5.244202 0.000000 35 H 2.803853 7.005379 4.399698 3.489750 0.000000 36 H 7.763248 9.346548 8.018273 5.252159 5.199632 37 H 9.097916 9.409909 9.050658 5.697536 6.828507 38 H 10.983880 10.346179 10.833141 7.058326 8.936543 39 H 9.378739 8.349627 9.753931 4.965063 8.038299 40 H 7.068445 7.169790 7.725671 2.692926 5.585120 41 H 3.358287 5.065716 5.002549 3.154104 4.414042 42 H 3.376724 6.948056 5.218399 6.904251 5.946839 43 H 2.129348 6.938498 3.783360 6.532513 4.530009 44 H 2.971431 5.153166 2.542285 3.533472 2.451455 45 H 4.131067 4.681271 3.705983 2.394658 3.255365 46 H 4.353232 7.438345 6.390449 2.554058 3.054014 47 H 4.500981 8.580166 6.691438 3.838817 2.508830 48 H 3.199626 7.596599 5.773594 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264140 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303706 4.943407 4.291269 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176550 8.845190 10.139087 7.350632 5.424784 42 H 10.993528 12.213372 13.901198 11.568686 9.467833 43 H 9.609600 11.098056 13.062253 11.487143 9.183550 44 H 5.522789 6.718519 8.684796 7.984353 5.778388 45 H 4.826111 5.501547 7.205775 6.319664 4.273417 46 H 5.800383 6.802818 8.359033 6.286904 3.970194 47 H 5.429803 6.937253 8.818646 7.498709 5.131845 48 H 6.718279 8.072715 9.857310 7.990361 5.624807 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372017 6.437119 6.187966 4.651478 4.331314 47 H 4.720723 6.816602 6.074782 4.767088 4.906081 48 H 3.316140 5.104184 4.705445 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974077446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575571283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000014 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 4.55D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000111 0.000005392 0.000002047 2 9 0.000002833 0.000004121 0.000001917 3 9 -0.000002542 -0.000002213 -0.000001174 4 8 -0.000000968 -0.000001241 -0.000000605 5 7 0.000004621 -0.000001300 0.000000242 6 7 0.000004206 -0.000003463 -0.000000835 7 7 0.000007220 -0.000002818 -0.000000268 8 7 -0.000001424 0.000001235 0.000000208 9 7 -0.000003543 -0.000007253 -0.000003184 10 6 0.000005979 -0.000004516 -0.000000853 11 6 0.000006084 -0.000001062 0.000000531 12 6 0.000003052 0.000000654 0.000000604 13 6 0.000000182 0.000000803 0.000000306 14 6 -0.000001051 0.000003103 0.000001031 15 6 -0.000003850 0.000003234 0.000000706 16 6 -0.000000853 0.000002990 0.000001049 17 6 -0.000000309 0.000003826 0.000001444 18 6 -0.000001074 0.000001583 0.000000424 19 6 -0.000003215 -0.000005667 -0.000002656 20 6 -0.000001588 -0.000000298 -0.000000349 21 6 -0.000000908 -0.000000122 -0.000000092 22 6 -0.000001354 -0.000001917 -0.000000895 23 6 -0.000002584 -0.000003920 -0.000001798 24 6 -0.000003341 -0.000004089 -0.000001933 25 6 -0.000002795 -0.000002297 -0.000001257 26 6 0.000000187 0.000000861 0.000000337 27 6 -0.000001209 -0.000000735 -0.000000400 28 6 -0.000001213 -0.000000630 -0.000000421 29 6 0.000000005 0.000001071 0.000000407 30 6 0.000001344 0.000002702 0.000001232 31 6 0.000001426 0.000002533 0.000001181 32 1 0.000006301 -0.000006370 -0.000001576 33 1 0.000006545 0.000000908 0.000001177 34 1 -0.000001262 -0.000001150 -0.000000594 35 1 -0.000000086 0.000004546 0.000001722 36 1 0.000000062 0.000004568 0.000001750 37 1 0.000000081 0.000001399 0.000000535 38 1 -0.000000849 -0.000001748 -0.000000787 39 1 -0.000004294 -0.000005619 -0.000002703 40 1 -0.000003388 -0.000002428 -0.000001377 41 1 -0.000002142 -0.000002114 -0.000001075 42 1 -0.000000091 0.000001123 0.000000405 43 1 0.000002376 0.000004065 0.000001841 44 1 0.000003918 0.000002237 0.000001381 45 1 0.000002971 0.000000058 0.000000374 46 1 -0.000004812 0.000001717 0.000000013 47 1 -0.000004749 0.000004851 0.000001204 48 1 -0.000004010 0.000003390 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007253 RMS 0.000002681 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 0.000000028 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 88 DE= 7.28D-12 DEPred=-2.13D-11 R=-3.41D-01 Trust test=-3.41D-01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00230 0.00301 0.00350 0.00688 Eigenvalues --- 0.00847 0.01138 0.01367 0.01688 0.01770 Eigenvalues --- 0.01825 0.01896 0.01958 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02275 0.02282 0.02293 Eigenvalues --- 0.02303 0.02312 0.02319 0.02330 0.02577 Eigenvalues --- 0.02594 0.02690 0.03475 0.03849 0.04748 Eigenvalues --- 0.04841 0.04970 0.05375 0.05453 0.05594 Eigenvalues --- 0.05698 0.05927 0.06013 0.06534 0.06923 Eigenvalues --- 0.07567 0.08291 0.08476 0.09621 0.12767 Eigenvalues --- 0.14883 0.15531 0.15848 0.15898 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16018 Eigenvalues --- 0.16023 0.16084 0.16167 0.16619 0.17188 Eigenvalues --- 0.19201 0.19472 0.20914 0.22048 0.22238 Eigenvalues --- 0.22853 0.22891 0.23173 0.23664 0.24039 Eigenvalues --- 0.24348 0.24638 0.24887 0.24996 0.25034 Eigenvalues --- 0.25260 0.25627 0.25839 0.26552 0.26675 Eigenvalues --- 0.29526 0.30005 0.30556 0.31271 0.32592 Eigenvalues --- 0.33750 0.34183 0.34854 0.34956 0.35006 Eigenvalues --- 0.35070 0.35126 0.35373 0.35847 0.35950 Eigenvalues --- 0.35987 0.36005 0.36044 0.36061 0.36184 Eigenvalues --- 0.36405 0.36495 0.36635 0.37216 0.38501 Eigenvalues --- 0.39322 0.40471 0.41733 0.42434 0.42918 Eigenvalues --- 0.43253 0.43929 0.46106 0.46287 0.46855 Eigenvalues --- 0.47085 0.47327 0.47628 0.48072 0.48351 Eigenvalues --- 0.48838 0.49467 0.50655 0.52238 0.52844 Eigenvalues --- 0.53512 0.53749 0.54609 0.55786 0.60184 Eigenvalues --- 0.63533 0.67436 1.29223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.17626637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88649483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 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D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.575915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902445 8.102868 6.706422 2 9 0 -1.699277 11.030197 3.033316 3 9 0 2.320432 9.171554 -0.074987 4 8 0 1.177583 8.315605 4.491145 5 7 0 1.079839 11.286286 4.981160 6 7 0 2.365003 11.070280 5.328384 7 7 0 2.159998 13.023981 4.212442 8 7 0 -0.480229 7.326223 6.511742 9 7 0 3.576369 4.014604 12.029184 10 6 0 2.968604 12.139595 4.846970 11 6 0 0.978621 12.447407 4.314599 12 6 0 0.046886 10.313646 5.240528 13 6 0 0.063546 9.133607 4.239016 14 6 0 -1.257828 8.318821 4.395547 15 6 0 -1.261724 7.089071 3.486859 16 6 0 -1.427505 7.895022 5.824003 17 6 0 -2.170447 7.374836 8.072031 18 6 0 -0.877060 7.027928 7.795431 19 6 0 2.820373 4.524956 11.313520 20 6 0 0.069204 6.385527 8.712604 21 6 0 -0.208791 6.272122 10.078868 22 6 0 0.686812 5.661118 10.934424 23 6 0 1.889667 5.153233 10.432867 24 6 0 2.180765 5.263846 9.070542 25 6 0 1.275261 5.874587 8.223254 26 6 0 0.192235 9.629927 2.811446 27 6 0 1.221018 9.172601 1.994431 28 6 0 1.316973 9.629081 0.693062 29 6 0 0.422665 10.534034 0.153053 30 6 0 -0.605855 11.000350 0.960013 31 6 0 -0.699051 10.542221 2.258824 32 1 0 4.029076 12.289090 4.964814 33 1 0 0.039492 12.822856 3.943743 34 1 0 0.993769 7.855472 5.327940 35 1 0 -2.085066 8.974376 4.124950 36 1 0 -2.727325 7.232075 8.981705 37 1 0 -1.126508 6.675017 10.482833 38 1 0 0.465380 5.580083 11.988528 39 1 0 3.109689 4.870411 8.684139 40 1 0 1.494094 5.955028 7.169074 41 1 0 1.937962 8.466337 2.381128 42 1 0 0.532951 10.865633 -0.868449 43 1 0 -1.330832 11.713251 0.596397 44 1 0 -0.907592 10.831388 5.208786 45 1 0 0.198767 9.920687 6.242959 46 1 0 -0.410922 6.452191 3.721431 47 1 0 -2.176946 6.517095 3.627401 48 1 0 -1.196986 7.386888 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848564 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647509 4.215518 4.784173 0.000000 5 N 5.382311 3.403404 5.619234 3.012410 0.000000 6 N 6.200849 4.667688 5.727440 3.114348 1.348655 7 N 7.487698 4.501057 5.766193 4.817844 2.185693 8 N 2.551119 5.225413 7.391478 2.794643 4.523118 9 N 9.328490 12.568874 13.216749 9.004155 10.429989 10 C 7.363555 5.129251 5.784035 4.237601 2.076915 11 C 6.297500 3.289576 5.639162 4.140355 1.342665 12 C 3.966729 2.904189 5.893055 2.414999 1.442322 13 C 3.993447 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753043 3.991193 5.464002 2.909156 5.033136 16 C 1.731274 4.206080 7.104551 2.956330 4.300910 17 C 1.711941 6.242781 9.474709 4.991704 5.951243 18 C 2.538429 6.274705 8.761425 4.098534 5.466552 19 C 8.171747 11.458934 12.310114 7.975750 9.425701 20 C 3.975516 7.546840 9.489559 4.772256 6.241995 21 C 4.688368 8.631374 10.858382 6.109052 7.265607 22 C 6.059778 9.846214 11.670433 6.985915 8.199899 23 C 6.749154 10.108045 11.258217 6.768436 8.245682 24 C 6.283958 9.206173 9.946376 5.593790 7.362396 25 C 4.971845 7.897065 8.990171 4.460577 6.311565 26 C 5.203825 2.363852 3.615359 2.349413 2.870370 27 C 6.352176 3.613594 2.343332 2.640058 3.661714 28 C 7.502887 4.066654 1.343935 4.021204 4.603297 29 C 7.740385 3.611749 2.347312 4.930554 4.930352 30 C 6.833077 2.344152 3.602621 4.780941 4.369548 31 C 5.530508 1.355880 4.054957 3.669173 3.336045 32 H 8.282732 6.174911 6.167503 4.913650 3.115106 33 H 6.210127 2.658161 5.889387 4.680834 2.125935 34 H 4.140278 4.753595 5.716969 0.972490 3.449370 35 H 2.844579 2.359427 6.089890 3.348575 4.011813 36 H 2.442511 7.132036 10.548228 6.048759 6.850948 37 H 4.410668 8.648176 11.383394 6.625760 7.510005 38 H 6.753320 10.704451 12.722746 8.012557 9.057677 39 H 7.106750 9.643698 9.790048 5.760521 7.680872 40 H 4.914958 7.284191 7.969021 3.583826 5.777619 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764331 4.498188 2.587387 5.970212 5.890158 43 H 7.268923 2.557516 4.499190 5.745015 5.021929 44 H 3.696914 2.323566 6.410418 3.345464 2.051494 45 H 3.624470 3.890423 6.706647 2.569674 2.057495 46 H 4.224049 4.805361 5.409993 2.566733 5.213229 47 H 3.538558 4.577028 6.401580 3.903019 5.931652 48 H 4.648392 3.725022 4.678875 3.271175 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849086 6.687453 0.000000 9 N 9.805646 12.011513 7.606903 0.000000 10 C 1.318912 1.355953 6.150972 10.861355 0.000000 11 C 2.201429 1.318532 5.760399 11.720719 2.082834 12 C 2.440057 3.587216 3.289154 9.910652 3.467768 13 C 3.199082 4.419369 2.954253 9.961467 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691606 6.888962 3.133191 10.287409 6.727061 16 C 4.971017 6.463244 1.301480 8.865702 6.188438 17 C 6.461750 8.097038 2.300805 7.744424 7.714518 18 C 5.739155 7.616705 1.376340 6.843816 7.043557 19 C 8.880906 11.094811 6.465148 1.159381 9.991044 20 C 6.218565 8.288061 2.455724 5.377841 7.513916 21 C 7.225914 9.252769 3.729504 4.819497 8.479141 22 C 7.968880 10.078049 4.867718 3.501293 9.177926 23 C 7.828993 10.035709 5.070850 2.586439 9.009750 24 C 6.910309 9.155396 4.228681 3.501696 8.107723 25 C 6.046738 8.245194 2.849257 4.820761 7.315533 26 C 3.623605 4.165871 4.410380 11.311539 4.260283 27 C 4.003140 4.542508 5.168119 11.526009 4.471474 28 C 4.966048 4.962063 6.510770 12.850481 5.126940 29 C 5.553763 5.069201 7.179010 13.910114 5.576063 30 C 5.283328 4.724756 6.658580 13.741113 5.402136 31 C 4.369150 4.260272 5.336463 12.503956 4.764640 32 H 2.094474 2.144663 6.881633 10.889325 1.077422 33 H 3.224400 2.146904 6.089146 12.468727 3.140440 34 H 3.495035 5.414602 1.963202 8.144247 4.741836 35 H 5.064007 5.867497 3.314918 10.914581 6.006621 36 H 7.349175 8.954216 3.340512 7.705570 8.580407 37 H 7.620849 9.509379 4.075698 5.620147 8.854067 38 H 8.837892 10.897287 5.825664 3.482906 10.014748 39 H 7.089007 9.347657 4.861876 3.484181 8.220997 40 H 5.505671 7.691241 2.492029 5.632210 6.768693 41 H 3.955906 4.916821 4.920313 10.751152 4.542622 42 H 6.465217 5.755102 8.247495 14.918040 6.342034 43 H 6.038568 5.194197 7.413558 14.630734 6.060881 44 H 3.283482 3.900035 3.763843 10.634485 4.106971 45 H 2.617363 4.195219 2.695278 8.931428 3.813703 46 H 5.622704 7.073835 2.924819 9.532003 6.710782 47 H 6.652378 7.841615 3.442813 10.485850 7.718583 48 H 5.881075 6.795664 4.132941 11.228251 6.762013 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438654 1.547836 0.000000 14 C 4.696113 2.528952 1.560259 0.000000 15 C 5.866520 3.896883 2.549942 1.529056 0.000000 16 C 5.365813 2.892060 2.503899 1.499627 2.477757 17 C 7.054495 4.644414 4.772422 3.903910 4.683081 18 C 6.703021 4.263467 4.238716 3.656582 4.326141 19 C 10.730432 8.836425 8.881912 8.881637 9.192106 20 C 7.544261 5.242703 5.250235 4.912801 5.438267 21 C 8.530585 6.309424 6.508927 6.131035 6.725374 22 C 9.484774 7.380784 7.568033 7.321333 7.829563 23 C 9.563899 7.548913 7.585637 7.508455 7.869292 24 C 8.698717 6.687521 6.542271 6.558381 6.808795 25 C 7.652943 5.487332 5.288063 5.200207 5.508602 26 C 3.288779 2.527655 1.516856 2.516160 3.004352 27 C 4.020732 3.635618 2.525752 3.555134 3.568255 28 C 4.601410 4.770870 3.793463 4.696252 4.572376 29 C 4.613952 5.106092 4.334196 5.072473 5.081259 30 C 3.982184 4.384112 3.832061 4.406650 4.702469 31 C 3.266578 3.082082 2.546941 3.133900 3.707952 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824507 3.701124 4.708874 5.897303 34 H 4.702441 2.635688 1.919557 2.480673 3.010680 35 H 4.635092 2.753793 2.157521 1.089632 2.153933 36 H 7.919318 5.584687 5.822189 4.936930 5.688741 37 H 8.706271 6.488316 6.815141 6.306694 7.009520 38 H 10.310806 8.253318 8.534866 8.253695 8.805583 39 H 9.002510 7.132183 6.871168 7.025578 7.144468 40 H 7.110887 4.981089 4.553577 4.566512 4.737012 41 H 4.528527 3.894212 2.722211 3.780572 3.654790 42 H 5.437336 6.153093 5.413544 6.115783 6.037548 43 H 4.438196 5.042316 4.676273 5.095197 5.453677 44 H 2.639865 1.086321 2.183123 2.664023 4.134656 45 H 3.272775 1.087361 2.157213 2.846151 4.212739 46 H 6.182660 4.174695 2.771823 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818006 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964652 4.392499 3.763927 2.446766 2.417166 23 C 6.305764 5.195536 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709261 1.398247 26 C 3.835226 6.192049 5.723103 10.259294 6.735350 27 C 4.828302 7.188270 6.530938 10.535842 7.363987 28 C 6.071711 8.467166 7.875495 11.878823 8.740173 29 C 6.522820 8.911508 8.508113 12.900156 9.518453 30 C 5.828942 8.134685 7.910539 12.683252 9.047373 31 C 4.499867 6.781645 6.560180 11.427219 7.714894 32 H 7.058351 8.499340 7.730614 10.101922 8.036080 33 H 5.474578 7.183837 7.018316 11.441244 8.011374 34 H 2.471884 4.215840 3.205205 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718735 2.721930 4.570632 2.155747 38 H 6.851520 5.050511 4.634702 2.667381 3.396670 39 H 6.157498 5.875939 4.619400 2.667712 3.397195 40 H 3.756132 4.032375 2.676903 4.580454 2.144324 41 H 4.848315 7.103294 6.269613 9.803100 6.921677 42 H 7.580029 9.971270 9.580132 13.922531 10.586926 43 H 6.474263 8.684003 8.601410 13.555840 9.809055 44 H 3.044839 4.662696 4.599780 9.536068 5.744263 45 H 2.631274 3.929382 3.454798 7.854764 4.314312 46 H 2.745179 4.782774 4.140800 8.473212 5.014656 47 H 2.699149 4.526644 4.395808 9.381804 5.560737 48 H 3.427842 5.713702 5.375102 10.150657 6.475180 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000452 7.886267 6.675567 27 C 8.707196 9.619739 9.370678 8.140690 7.048268 28 C 10.084170 11.001242 10.734290 9.485968 8.414378 29 C 10.820556 11.834400 11.695284 10.506541 9.357644 30 C 10.279461 11.387153 11.408390 10.317626 9.086623 31 C 8.923407 10.050464 10.127074 9.085928 7.826822 32 H 8.961974 9.525597 9.241057 8.344299 7.703687 33 H 8.978503 10.028915 10.215429 9.381245 8.253471 34 H 5.150191 6.028439 5.845084 4.704525 3.519373 35 H 6.802332 8.064113 8.377914 7.511606 6.139754 36 H 2.910033 4.235250 5.267264 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287239 9.088097 8.706864 7.420456 6.425479 42 H 11.895137 12.900328 12.735460 11.527309 10.398107 43 H 10.990092 12.148004 12.254044 11.213263 9.952420 44 H 6.707677 7.877611 8.207139 7.446384 6.198528 45 H 5.309645 6.355467 6.568340 5.797388 4.631558 46 H 6.363198 7.338807 7.212723 6.061517 4.841823 47 H 6.749450 7.894707 8.044366 7.084353 5.783806 48 H 7.780928 8.868500 8.852826 7.736645 6.467098 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140962 5.140123 5.716556 6.264141 6.259542 33 H 3.391197 4.303508 4.732767 4.444643 3.555368 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235028 8.256940 9.529092 9.938333 9.113072 37 H 8.325910 9.154331 10.513644 11.135363 10.472043 38 H 10.034674 10.647025 12.029428 12.830507 12.335111 39 H 8.102658 8.174846 9.471857 10.586602 10.537720 40 H 5.847105 6.099530 7.447735 8.446288 8.271486 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360041 3.611978 4.716913 5.485401 5.324394 47 H 3.996064 4.611340 5.522886 5.913109 5.448198 48 H 2.664158 3.039033 3.795494 4.215034 3.949996 31 32 33 34 35 31 C 0.000000 32 H 5.720937 0.000000 33 H 2.930135 4.152623 0.000000 34 H 4.416303 5.385343 5.244192 0.000000 35 H 2.803854 7.005386 4.399701 3.489750 0.000000 36 H 7.763253 9.346538 8.018302 5.252158 5.199633 37 H 9.097929 9.409910 9.050701 5.697541 6.828511 38 H 10.983890 10.346172 10.833176 7.058329 8.936545 39 H 9.378731 8.349578 9.753914 4.965056 8.038296 40 H 7.068435 7.169745 7.725651 2.692913 5.585117 41 H 3.358287 5.065731 5.002520 3.154102 4.414043 42 H 3.376724 6.948099 5.218373 6.904250 5.946840 43 H 2.129348 6.938535 3.783349 6.532513 4.530010 44 H 2.971428 5.153165 2.542291 3.533476 2.451456 45 H 4.131067 4.681266 3.705988 2.394661 3.255359 46 H 4.353226 7.438345 6.390435 2.554060 3.054014 47 H 4.500979 8.580170 6.691433 3.838817 2.508830 48 H 3.199621 7.596612 5.773579 3.653536 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176547 8.845193 10.139087 7.350617 5.424768 42 H 10.993529 12.213381 13.901203 11.568673 9.467819 43 H 9.609606 11.098070 13.062265 11.487134 9.183540 44 H 5.522807 6.718551 8.684823 7.984352 5.778383 45 H 4.826114 5.501569 7.205795 6.319661 4.273407 46 H 5.800381 6.802814 8.359029 6.286907 3.970201 47 H 5.429797 6.937241 8.818635 7.498712 5.131851 48 H 6.718276 8.072712 9.857307 7.990364 5.624811 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478133 7.181694 6.118547 1.767179 0.000000 46 H 3.372010 6.437109 6.187958 4.651481 4.331315 47 H 4.720721 6.816597 6.074778 4.767092 4.906078 48 H 3.316142 5.104177 4.705437 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971119269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572613183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000014 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1354 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2714. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2397 2136. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005427 0.000002053 2 9 0.000002777 0.000004168 0.000001936 3 9 -0.000002547 -0.000002205 -0.000001175 4 8 -0.000001053 -0.000001250 -0.000000571 5 7 0.000004573 -0.000001224 0.000000123 6 7 0.000004495 -0.000003593 -0.000000734 7 7 0.000007055 -0.000002993 -0.000000035 8 7 -0.000001417 0.000001144 0.000000334 9 7 -0.000003629 -0.000007186 -0.000003256 10 6 0.000005923 -0.000004462 -0.000001021 11 6 0.000006162 -0.000000705 0.000000447 12 6 0.000002941 0.000000479 0.000000572 13 6 0.000000357 0.000000755 0.000000325 14 6 -0.000001070 0.000003047 0.000001035 15 6 -0.000003830 0.000003287 0.000000758 16 6 -0.000000897 0.000002998 0.000000998 17 6 -0.000000259 0.000003780 0.000001389 18 6 -0.000001072 0.000001595 0.000000465 19 6 -0.000002914 -0.000005891 -0.000002379 20 6 -0.000001597 -0.000000281 -0.000000289 21 6 -0.000000888 -0.000000096 -0.000000237 22 6 -0.000001494 -0.000001815 -0.000000892 23 6 -0.000002703 -0.000003844 -0.000001856 24 6 -0.000003348 -0.000004081 -0.000002125 25 6 -0.000002871 -0.000002283 -0.000001249 26 6 0.000000155 0.000000894 0.000000345 27 6 -0.000001120 -0.000000778 -0.000000477 28 6 -0.000001253 -0.000000612 -0.000000374 29 6 0.000000014 0.000001083 0.000000398 30 6 0.000001402 0.000002680 0.000001178 31 6 0.000001415 0.000002581 0.000001149 32 1 0.000006275 -0.000006397 -0.000001599 33 1 0.000006545 0.000000852 0.000001206 34 1 -0.000001268 -0.000001113 -0.000000615 35 1 -0.000000114 0.000004582 0.000001710 36 1 0.000000091 0.000004579 0.000001729 37 1 0.000000110 0.000001428 0.000000549 38 1 -0.000000815 -0.000001739 -0.000000734 39 1 -0.000004258 -0.000005666 -0.000002693 40 1 -0.000003389 -0.000002459 -0.000001351 41 1 -0.000002154 -0.000002101 -0.000001081 42 1 -0.000000092 0.000001119 0.000000426 43 1 0.000002372 0.000004062 0.000001856 44 1 0.000003873 0.000002240 0.000001343 45 1 0.000002997 0.000000052 0.000000447 46 1 -0.000004804 0.000001713 0.000000017 47 1 -0.000004757 0.000004838 0.000001202 48 1 -0.000004005 0.000003393 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007186 RMS 0.000002682 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 0.000000045 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 89 DE= 1.91D-11 DEPred=-4.58D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00237 0.00281 0.00355 0.00696 Eigenvalues --- 0.00844 0.01138 0.01371 0.01690 0.01776 Eigenvalues --- 0.01829 0.01899 0.01961 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02236 0.02242 Eigenvalues --- 0.02252 0.02257 0.02275 0.02282 0.02292 Eigenvalues --- 0.02303 0.02312 0.02319 0.02330 0.02559 Eigenvalues --- 0.02596 0.02700 0.03473 0.03847 0.04745 Eigenvalues --- 0.04843 0.04990 0.05383 0.05458 0.05593 Eigenvalues --- 0.05697 0.05930 0.06034 0.06531 0.07001 Eigenvalues --- 0.07563 0.08270 0.08491 0.09616 0.12765 Eigenvalues --- 0.14821 0.15557 0.15827 0.15901 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16014 Eigenvalues --- 0.16022 0.16081 0.16166 0.16612 0.17178 Eigenvalues --- 0.19232 0.19456 0.20940 0.22050 0.22281 Eigenvalues --- 0.22858 0.22927 0.23159 0.23658 0.24057 Eigenvalues --- 0.24354 0.24667 0.24897 0.24997 0.25047 Eigenvalues --- 0.25295 0.25635 0.25818 0.26522 0.26678 Eigenvalues --- 0.29524 0.29999 0.30574 0.31273 0.32587 Eigenvalues --- 0.33744 0.34184 0.34862 0.34958 0.35001 Eigenvalues --- 0.35067 0.35124 0.35372 0.35846 0.35950 Eigenvalues --- 0.35988 0.36006 0.36047 0.36059 0.36185 Eigenvalues --- 0.36406 0.36495 0.36654 0.37226 0.38547 Eigenvalues --- 0.39287 0.40415 0.41717 0.42439 0.42936 Eigenvalues --- 0.43269 0.43933 0.46107 0.46276 0.46872 Eigenvalues --- 0.47025 0.47331 0.47627 0.48087 0.48342 Eigenvalues --- 0.48840 0.49426 0.50665 0.52271 0.52844 Eigenvalues --- 0.53533 0.53756 0.54598 0.55835 0.60203 Eigenvalues --- 0.63579 0.67529 1.29235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.28832166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80612345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 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2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 0.00000 0.00000 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-0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.223224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902438 8.102875 6.706418 2 9 0 -1.699272 11.030189 3.033324 3 9 0 2.320450 9.171579 -0.074983 4 8 0 1.177588 8.315591 4.491140 5 7 0 1.079827 11.286284 4.981158 6 7 0 2.365003 11.070279 5.328339 7 7 0 2.159949 13.024009 4.212456 8 7 0 -0.480229 7.326207 6.511735 9 7 0 3.576357 4.014599 12.029192 10 6 0 2.968581 12.139611 4.846935 11 6 0 0.978580 12.447422 4.314632 12 6 0 0.046889 10.313629 5.240532 13 6 0 0.063553 9.133595 4.239014 14 6 0 -1.257822 8.318807 4.395540 15 6 0 -1.261712 7.089058 3.486852 16 6 0 -1.427503 7.895010 5.823995 17 6 0 -2.170441 7.374847 8.072030 18 6 0 -0.877059 7.027926 7.795427 19 6 0 2.820363 4.524951 11.313526 20 6 0 0.069204 6.385525 8.712603 21 6 0 -0.208769 6.272175 10.078876 22 6 0 0.686831 5.661171 10.934435 23 6 0 1.889660 5.153229 10.432870 24 6 0 2.180735 5.263788 9.070535 25 6 0 1.275234 5.874530 8.223245 26 6 0 0.192243 9.629925 2.811447 27 6 0 1.221030 9.172607 1.994432 28 6 0 1.316987 9.629098 0.693067 29 6 0 0.422680 10.534054 0.153063 30 6 0 -0.605843 11.000361 0.960024 31 6 0 -0.699042 10.542221 2.258831 32 1 0 4.029056 12.289113 4.964751 33 1 0 0.039437 12.822871 3.943811 34 1 0 0.993774 7.855456 5.327934 35 1 0 -2.085059 8.974362 4.124940 36 1 0 -2.727317 7.232095 8.981707 37 1 0 -1.126464 6.675116 10.482845 38 1 0 0.465419 5.580179 11.988545 39 1 0 3.109639 4.870310 8.684127 40 1 0 1.494048 5.954931 7.169058 41 1 0 1.937974 8.466342 2.381125 42 1 0 0.532969 10.865662 -0.868436 43 1 0 -1.330820 11.713265 0.596412 44 1 0 -0.907595 10.831361 5.208800 45 1 0 0.198783 9.920667 6.242960 46 1 0 -0.410915 6.452175 3.721432 47 1 0 -2.176937 6.517084 3.627384 48 1 0 -1.196963 7.386874 2.441872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848545 0.000000 3 F 8.626012 5.410560 0.000000 4 O 4.647506 4.215518 4.784175 0.000000 5 N 5.382290 3.403385 5.619225 3.012422 0.000000 6 N 6.200848 4.667658 5.727385 3.114347 1.348655 7 N 7.487667 4.501028 5.766204 4.817872 2.185693 8 N 2.551119 5.225408 7.391485 2.794646 4.523123 9 N 9.328489 12.568866 13.216762 9.004157 10.429997 10 C 7.363544 5.129216 5.783993 4.237614 2.076915 11 C 6.297461 3.289558 5.639192 4.140384 1.342665 12 C 3.966710 2.904187 5.893052 2.415000 1.442322 13 C 3.993440 2.856275 4.868840 1.404910 2.493524 14 C 2.844564 3.066285 5.789372 2.437288 3.822757 15 C 3.753053 3.991198 5.464014 2.909152 5.033137 16 C 1.731274 4.206073 7.104557 2.956331 4.300908 17 C 1.711941 6.242763 9.474713 4.991701 5.951225 18 C 2.538428 6.274693 8.761431 4.098533 5.466546 19 C 8.171746 11.458925 12.310126 7.975751 9.425708 20 C 3.975515 7.546828 9.489567 4.772255 6.241993 21 C 4.688368 8.631344 10.858377 6.109037 7.265569 22 C 6.059777 9.846187 11.670431 6.985903 8.199868 23 C 6.749152 10.108034 11.258228 6.768437 8.245687 24 C 6.283957 9.206180 9.946400 5.593806 7.362436 25 C 4.971843 7.897074 8.990195 4.460597 6.311607 26 C 5.203819 2.363852 3.615359 2.349414 2.870362 27 C 6.352175 3.613595 2.343332 2.640060 3.661708 28 C 7.502885 4.066654 1.343935 4.021205 4.603285 29 C 7.740381 3.611749 2.347312 4.930555 4.930334 30 C 6.833068 2.344152 3.602620 4.780942 4.369526 31 C 5.530497 1.355880 4.054957 3.669173 3.336027 32 H 8.282729 6.174871 6.167437 4.913659 3.115106 33 H 6.210071 2.658158 5.889454 4.680868 2.125936 34 H 4.140278 4.753594 5.716972 0.972490 3.449382 35 H 2.844578 2.359424 6.089890 3.348574 4.011808 36 H 2.442512 7.132016 10.548231 6.048755 6.850926 37 H 4.410667 8.648129 11.383378 6.625734 7.509937 38 H 6.753320 10.704414 12.722737 8.012537 9.057627 39 H 7.106749 9.643719 9.790085 5.760549 7.680940 40 H 4.914955 7.284217 7.969059 3.583868 5.777699 41 H 6.501527 4.497581 2.583818 2.247904 3.930478 42 H 8.764327 4.498189 2.587387 5.970214 5.890139 43 H 7.268911 2.557516 4.499190 5.745016 5.021905 44 H 3.696876 2.323571 6.410422 3.345463 2.051493 45 H 3.624463 3.890426 6.706639 2.569669 2.057497 46 H 4.224055 4.805368 5.410016 2.566732 5.213236 47 H 3.538577 4.577029 6.401591 3.903017 5.931651 48 H 4.648403 3.725033 4.678881 3.271163 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849108 6.687463 0.000000 9 N 9.805683 12.011537 7.606903 0.000000 10 C 1.318912 1.355953 6.150993 10.861400 0.000000 11 C 2.201430 1.318532 5.760401 11.720724 2.082834 12 C 2.440058 3.587216 3.289149 9.910642 3.467768 13 C 3.199070 4.419378 2.954253 9.961465 4.224322 14 C 4.643875 5.818385 2.463369 10.008403 5.715312 15 C 5.691595 6.888970 3.133189 10.287408 6.727057 16 C 4.971027 6.463242 1.301480 8.865702 6.188444 17 C 6.461758 8.097013 2.300805 7.744423 7.714517 18 C 5.739173 7.616699 1.376340 6.843815 7.043570 19 C 8.880942 11.094833 6.465148 1.159381 9.991087 20 C 6.218590 8.288064 2.455724 5.377841 7.513940 21 C 7.225905 9.252728 3.729500 4.819497 8.479125 22 C 7.968878 10.078019 4.867715 3.501293 9.177921 23 C 7.829027 10.035725 5.070849 2.586439 9.009788 24 C 6.910378 9.155457 4.228683 3.501697 8.107802 25 C 6.046808 8.245253 2.849260 4.820762 7.315609 26 C 3.623569 4.165873 4.410381 11.311539 4.260257 27 C 4.003095 4.542520 5.168124 11.526015 4.471446 28 C 4.965993 4.962066 6.510775 12.850489 5.126896 29 C 5.553705 5.069186 7.179013 13.910118 5.576008 30 C 5.283275 4.724729 6.658580 13.741112 5.402081 31 C 4.369108 4.260252 5.336461 12.503953 4.764599 32 H 2.094475 2.144663 6.881660 10.889391 1.077422 33 H 3.224400 2.146904 6.089138 12.468714 3.140440 34 H 3.495047 5.414628 1.963205 8.144247 4.741857 35 H 5.064000 5.867486 3.314918 10.914581 6.006610 36 H 7.349182 8.954183 3.340512 7.705566 8.580403 37 H 7.620809 9.509297 4.075691 5.620148 8.854015 38 H 8.837871 10.897230 5.825660 3.482905 10.014718 39 H 7.089105 9.347757 4.861880 3.484182 8.221112 40 H 5.505778 7.691344 2.492036 5.632211 6.768809 41 H 3.955870 4.916845 4.920320 10.751162 4.542607 42 H 6.465156 5.755083 8.247499 14.918045 6.341973 43 H 6.038516 5.194159 7.413557 14.630731 6.060823 44 H 3.283485 3.900030 3.763825 10.634463 4.106971 45 H 2.617374 4.195218 2.695277 8.931412 3.813710 46 H 5.622700 7.073856 2.924812 9.531998 6.710788 47 H 6.652372 7.841617 3.442815 10.485856 7.718580 48 H 5.881051 6.795668 4.132937 11.228247 6.761997 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438668 1.547836 0.000000 14 C 4.696116 2.528952 1.560260 0.000000 15 C 5.866532 3.896882 2.549943 1.529056 0.000000 16 C 5.365805 2.892054 2.503898 1.499627 2.477758 17 C 7.054459 4.644392 4.772414 3.903910 4.683089 18 C 6.703004 4.263451 4.238711 3.656582 4.326143 19 C 10.730434 8.836414 8.881910 8.881636 9.192105 20 C 7.544249 5.242688 5.250230 4.912800 5.438269 21 C 8.530532 6.309381 6.508907 6.131030 6.725382 22 C 9.484730 7.380747 7.568016 7.321329 7.829570 23 C 9.563898 7.548901 7.585633 7.508454 7.869291 24 C 8.698758 6.687535 6.542283 6.558384 6.808786 25 C 7.652984 5.487350 5.288078 5.200210 5.508592 26 C 3.288796 2.527654 1.516856 2.516162 3.004357 27 C 4.020761 3.635616 2.525752 3.555137 3.568263 28 C 4.601435 4.770867 3.793463 4.696255 4.572388 29 C 4.613963 5.106089 4.334196 5.072476 5.081272 30 C 3.982183 4.384109 3.832060 4.406652 4.702481 31 C 3.266577 3.082079 2.546940 3.133901 3.707961 32 H 3.122998 4.453790 5.119492 6.636144 7.564191 33 H 1.077247 2.824506 3.701147 4.708879 5.897323 34 H 4.702463 2.635687 1.919557 2.480673 3.010676 35 H 4.635085 2.753795 2.157522 1.089632 2.153933 36 H 7.919273 5.584663 5.822181 4.936931 5.688751 37 H 8.706180 6.488250 6.815107 6.306684 7.009533 38 H 10.310737 8.253267 8.534840 8.253689 8.805594 39 H 9.002584 7.132216 6.871192 7.025584 7.144454 40 H 7.110969 4.981137 4.553611 4.566519 4.736992 41 H 4.528563 3.894211 2.722211 3.780575 3.654796 42 H 5.437346 6.153089 5.413544 6.115787 6.037562 43 H 4.438184 5.042312 4.676272 5.095198 5.453688 44 H 2.639857 1.086321 2.183122 2.664016 4.134651 45 H 3.272770 1.087361 2.157213 2.846158 4.212741 46 H 6.182682 4.174695 2.771826 2.157773 1.088348 47 H 6.752667 4.686300 3.498574 2.163571 1.088366 48 H 5.818020 4.236220 2.805290 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598282 5.684437 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714119 3.015207 2.496379 3.708475 1.398863 22 C 5.964649 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195534 4.257384 1.427059 2.791403 24 C 5.521117 4.938250 3.753423 2.446632 2.417638 25 C 4.140474 3.761183 2.479055 3.709262 1.398247 26 C 3.835225 6.192043 5.723099 10.259294 6.735348 27 C 4.828306 7.188270 6.530940 10.535848 7.363990 28 C 6.071714 8.467166 7.875497 11.878830 8.740177 29 C 6.522821 8.911504 8.508113 12.900160 9.518453 30 C 5.828941 8.134676 7.910534 12.683250 9.047369 31 C 4.499864 6.781634 6.560173 11.427216 7.714888 32 H 7.058362 8.499351 7.730639 10.101984 8.036117 33 H 5.474561 7.183782 7.018283 11.441229 8.011347 34 H 2.471886 4.215840 3.205206 7.089146 3.804144 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598694 2.934216 37 H 4.825313 2.718739 2.721928 4.570633 2.155746 38 H 6.851516 5.050513 4.634701 2.667381 3.396670 39 H 6.157501 5.875936 4.619400 2.667712 3.397195 40 H 3.756136 4.032369 2.676902 4.580455 2.144324 41 H 4.848320 7.103298 6.269618 9.803109 6.921684 42 H 7.580030 9.971267 9.580132 13.922535 10.586927 43 H 6.474260 8.683991 8.601402 13.555836 9.809048 44 H 3.044819 4.662655 4.599749 9.536045 5.744234 45 H 2.631277 3.929367 3.454785 7.854748 4.314296 46 H 2.745177 4.782778 4.140799 8.473207 5.014653 47 H 2.699154 4.526663 4.395819 9.381811 5.560746 48 H 3.427843 5.713710 5.375103 10.150653 6.475179 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015661 9.054201 9.000451 7.886282 6.675583 27 C 8.707185 9.619730 9.370683 8.140709 7.048288 28 C 10.084159 11.001234 10.734296 9.485988 8.414399 29 C 10.820540 11.834388 11.695286 10.506558 9.357662 30 C 10.279440 11.387135 11.408388 10.317640 9.086638 31 C 8.923384 10.050443 10.127069 9.085940 7.826835 32 H 8.961974 9.525608 9.241113 8.344396 7.703778 33 H 8.978432 10.028853 10.215411 9.381269 8.253496 34 H 5.150178 6.028428 5.845084 4.704539 3.519391 35 H 6.802326 8.064108 8.377913 7.511609 6.139758 36 H 2.910036 4.235252 5.267260 5.288771 4.294026 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386336 3.862118 3.384037 2.136547 1.079655 41 H 8.287233 9.088093 8.706873 7.420478 6.425502 42 H 11.895123 12.900316 12.735463 11.527328 10.398126 43 H 10.990067 12.147982 12.254038 11.213275 9.952433 44 H 6.707620 7.877560 8.207114 7.446385 6.198531 45 H 5.309599 6.355425 6.568323 5.797399 4.631576 46 H 6.363203 7.338811 7.212718 6.061503 4.841807 47 H 6.749475 7.894728 8.044373 7.084345 5.783796 48 H 7.780932 8.868503 8.852822 7.736635 6.467087 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140927 5.140079 5.716492 6.264066 6.259474 33 H 3.391240 4.303565 4.732828 4.444697 3.555407 34 H 3.181808 3.591486 4.973155 5.854940 5.614967 35 H 2.709453 3.938095 4.876510 4.949464 4.038496 36 H 7.235021 8.256939 9.529091 9.938328 9.113061 37 H 8.325877 9.154308 10.513621 11.135333 10.472007 38 H 10.034650 10.647009 12.029412 12.830485 12.335083 39 H 8.102685 8.174878 9.471890 10.586633 10.537747 40 H 5.847140 6.099568 7.447772 8.446323 8.271518 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196984 5.175524 5.236268 4.262830 45 H 3.443814 4.433348 5.668925 6.124804 5.451842 46 H 3.360054 3.611997 4.716935 5.485423 5.324413 47 H 3.996067 4.611347 5.522894 5.913118 5.448204 48 H 2.664161 3.039035 3.795502 4.215048 3.950011 31 32 33 34 35 31 C 0.000000 32 H 5.720887 0.000000 33 H 2.930167 4.152623 0.000000 34 H 4.416303 5.385365 5.244213 0.000000 35 H 2.803853 7.005374 4.399695 3.489751 0.000000 36 H 7.763240 9.346547 8.018235 5.252157 5.199632 37 H 9.097890 9.409873 9.050590 5.697519 6.828499 38 H 10.983860 10.346158 10.833088 7.058313 8.936538 39 H 9.378756 8.349714 9.753972 4.965079 8.038304 40 H 7.068466 7.169874 7.725717 2.692955 5.585125 41 H 3.358287 5.065701 5.002577 3.154105 4.414043 42 H 3.376724 6.948015 5.218426 6.904251 5.946839 43 H 2.129348 6.938462 3.783373 6.532513 4.530008 44 H 2.971433 5.153166 2.542279 3.533470 2.451453 45 H 4.131066 4.681276 3.705977 2.394656 3.255371 46 H 4.353240 7.438348 6.390464 2.554055 3.054014 47 H 4.500983 8.580164 6.691442 3.838818 2.508828 48 H 3.199632 7.596587 5.773610 3.653526 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264149 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303700 4.943408 4.291270 0.000000 40 H 4.768308 4.285666 4.942265 2.466166 0.000000 41 H 8.176551 8.845176 10.139077 7.350651 5.424809 42 H 10.993525 12.213353 13.901182 11.568705 9.467854 43 H 9.609592 11.098030 13.062233 11.487160 9.183570 44 H 5.522764 6.718469 8.684758 7.984372 5.778414 45 H 4.826097 5.501500 7.205739 6.319690 4.273456 46 H 5.800387 6.802825 8.359037 6.286887 3.970171 47 H 5.429819 6.937277 8.818665 7.498693 5.131822 48 H 6.718287 8.072721 9.857314 7.990348 5.624792 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245735 4.714976 0.000000 45 H 4.478126 7.181689 6.118546 1.767180 0.000000 46 H 3.372027 6.437132 6.187975 4.651475 4.331313 47 H 4.720727 6.816607 6.074785 4.767084 4.906084 48 H 3.316139 5.104192 4.705454 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389283 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5978438592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5579932347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000038 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3443 3302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000067 0.000005373 0.000002099 2 9 0.000002851 0.000004099 0.000001918 3 9 -0.000002518 -0.000002237 -0.000001179 4 8 -0.000000792 -0.000001281 -0.000000701 5 7 0.000004453 -0.000001155 0.000000253 6 7 0.000004272 -0.000003552 -0.000000802 7 7 0.000007205 -0.000002900 -0.000000303 8 7 -0.000001376 0.000001207 0.000000189 9 7 -0.000003488 -0.000007299 -0.000003151 10 6 0.000005964 -0.000004339 -0.000000813 11 6 0.000006090 -0.000001210 0.000000411 12 6 0.000003074 0.000000729 0.000000659 13 6 -0.000000084 0.000000785 0.000000308 14 6 -0.000000965 0.000003131 0.000000933 15 6 -0.000003882 0.000003228 0.000000664 16 6 -0.000000841 0.000003079 0.000001100 17 6 -0.000000266 0.000003839 0.000001420 18 6 -0.000001089 0.000001586 0.000000515 19 6 -0.000003297 -0.000005596 -0.000002716 20 6 -0.000001622 -0.000000296 -0.000000396 21 6 -0.000000887 -0.000000116 -0.000000102 22 6 -0.000001437 -0.000001925 -0.000000851 23 6 -0.000002541 -0.000003944 -0.000001811 24 6 -0.000003277 -0.000004079 -0.000001950 25 6 -0.000002845 -0.000002278 -0.000001237 26 6 0.000000230 0.000000806 0.000000367 27 6 -0.000001223 -0.000000746 -0.000000352 28 6 -0.000001242 -0.000000580 -0.000000490 29 6 0.000000019 0.000001042 0.000000448 30 6 0.000001288 0.000002728 0.000001288 31 6 0.000001397 0.000002562 0.000001103 32 1 0.000006321 -0.000006412 -0.000001561 33 1 0.000006605 0.000000953 0.000001209 34 1 -0.000001311 -0.000001194 -0.000000540 35 1 -0.000000059 0.000004528 0.000001724 36 1 0.000000039 0.000004574 0.000001733 37 1 0.000000091 0.000001347 0.000000543 38 1 -0.000000851 -0.000001756 -0.000000797 39 1 -0.000004292 -0.000005614 -0.000002700 40 1 -0.000003356 -0.000002427 -0.000001385 41 1 -0.000002143 -0.000002128 -0.000001069 42 1 -0.000000089 0.000001122 0.000000391 43 1 0.000002391 0.000004054 0.000001835 44 1 0.000003968 0.000002263 0.000001425 45 1 0.000002971 0.000000037 0.000000368 46 1 -0.000004779 0.000001719 0.000000024 47 1 -0.000004734 0.000004881 0.000001225 48 1 -0.000004012 0.000003394 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007299 RMS 0.000002682 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 0.000000060 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 90 DE= -1.68D-11 DEPred=-2.22D-11 R= 7.57D-01 Trust test= 7.57D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00230 0.00307 0.00348 0.00689 Eigenvalues --- 0.00850 0.01138 0.01374 0.01689 0.01772 Eigenvalues --- 0.01822 0.01895 0.01961 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02252 0.02257 0.02275 0.02282 0.02293 Eigenvalues --- 0.02304 0.02312 0.02319 0.02330 0.02578 Eigenvalues --- 0.02595 0.02697 0.03478 0.03848 0.04749 Eigenvalues --- 0.04841 0.04973 0.05378 0.05454 0.05593 Eigenvalues --- 0.05698 0.05922 0.06009 0.06537 0.06944 Eigenvalues --- 0.07573 0.08287 0.08473 0.09618 0.12767 Eigenvalues --- 0.14868 0.15529 0.15848 0.15899 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16022 0.16084 0.16167 0.16627 0.17180 Eigenvalues --- 0.19191 0.19477 0.20925 0.22048 0.22242 Eigenvalues --- 0.22859 0.22889 0.23171 0.23659 0.24041 Eigenvalues --- 0.24346 0.24647 0.24894 0.24995 0.25035 Eigenvalues --- 0.25272 0.25633 0.25839 0.26536 0.26698 Eigenvalues --- 0.29523 0.30007 0.30561 0.31247 0.32608 Eigenvalues --- 0.33762 0.34206 0.34857 0.34957 0.35007 Eigenvalues --- 0.35071 0.35129 0.35372 0.35848 0.35950 Eigenvalues --- 0.35988 0.36006 0.36047 0.36061 0.36183 Eigenvalues --- 0.36406 0.36494 0.36647 0.37236 0.38502 Eigenvalues --- 0.39309 0.40481 0.41679 0.42445 0.42925 Eigenvalues --- 0.43268 0.43948 0.46107 0.46280 0.46867 Eigenvalues --- 0.47108 0.47331 0.47628 0.48075 0.48349 Eigenvalues --- 0.48839 0.49465 0.50661 0.52243 0.52853 Eigenvalues --- 0.53513 0.53745 0.54598 0.55783 0.60180 Eigenvalues --- 0.63530 0.67426 1.29210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.07383108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88495779D-03 Quartic linear search produced a step of -0.28713. Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 -0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 -0.00000 0.00000 0.00000 2.64316 R38 2.04120 -0.00000 -0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 -0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 -0.00000 0.00000 1.87821 A17 1.88541 0.00000 -0.00000 0.00000 -0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 0.00000 1.93254 A19 1.89598 0.00000 -0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 -0.00000 -0.00000 0.00000 -0.00000 1.91379 A22 1.92782 -0.00000 0.00000 -0.00000 0.00000 1.92782 A23 1.86726 0.00000 -0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 -0.00000 0.00000 1.93951 A26 1.91467 -0.00000 -0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 -0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 -0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 0.00000 -0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 -0.00000 -0.00000 -0.00000 1.91831 A34 1.92631 -0.00000 -0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 -0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 0.00000 -0.00000 0.00000 0.00000 2.15073 A41 2.14659 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 -0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 -0.00000 -0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 0.00000 2.08999 A55 2.09994 -0.00000 -0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 -0.00000 0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 -0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 0.00000 -0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 0.00000 -0.00000 0.00000 0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 -0.00000 0.00000 0.00000 2.09037 A71 2.10342 0.00000 -0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 -0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 -0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 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3.07613 D10 -0.00819 -0.00000 -0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13737 -0.00000 0.00000 -0.00000 0.00000 -3.13737 D12 -3.07208 0.00000 0.00000 0.00000 0.00000 -3.07208 D13 0.08193 0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34926 -0.00000 -0.00001 0.00000 -0.00000 -1.34926 D15 2.79538 -0.00000 -0.00001 0.00000 -0.00000 2.79538 D16 0.74829 -0.00000 -0.00001 0.00000 -0.00000 0.74829 D17 1.70620 -0.00000 -0.00001 0.00000 -0.00001 1.70620 D18 -0.43234 -0.00000 -0.00001 0.00000 -0.00001 -0.43235 D19 -2.47943 -0.00000 -0.00001 0.00000 -0.00001 -2.47944 D20 -0.00284 -0.00000 -0.00000 -0.00000 -0.00000 -0.00285 D21 3.13052 -0.00000 -0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 -0.00000 0.00000 -3.13505 D24 0.00591 -0.00000 -0.00000 -0.00000 -0.00000 0.00591 D25 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D26 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D27 -3.13874 0.00000 0.00000 0.00000 0.00001 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-0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 -0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 -0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 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 0.000011 0.000004 NO Predicted change in Energy=-1.435286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902439 8.102875 6.706421 2 9 0 -1.699272 11.030191 3.033321 3 9 0 2.320447 9.171567 -0.074982 4 8 0 1.177588 8.315598 4.491145 5 7 0 1.079829 11.286290 4.981155 6 7 0 2.365003 11.070286 5.328341 7 7 0 2.159957 13.024008 4.212443 8 7 0 -0.480228 7.326215 6.511740 9 7 0 3.576358 4.014590 12.029186 10 6 0 2.968585 12.139615 4.846933 11 6 0 0.978586 12.447423 4.314620 12 6 0 0.046889 10.313639 5.240531 13 6 0 0.063552 9.133601 4.239017 14 6 0 -1.257822 8.318813 4.395545 15 6 0 -1.261712 7.089063 3.486859 16 6 0 -1.427502 7.895018 5.824001 17 6 0 -2.170444 7.374844 8.072032 18 6 0 -0.877059 7.027928 7.795431 19 6 0 2.820363 4.524944 11.313522 20 6 0 0.069203 6.385524 8.712604 21 6 0 -0.208776 6.272155 10.078875 22 6 0 0.686824 5.661149 10.934431 23 6 0 1.889660 5.153224 10.432868 24 6 0 2.180742 5.263801 9.070536 25 6 0 1.275241 5.874545 8.223248 26 6 0 0.192243 9.629926 2.811448 27 6 0 1.221028 9.172605 1.994434 28 6 0 1.316985 9.629090 0.693067 29 6 0 0.422678 10.534043 0.153061 30 6 0 -0.605845 11.000355 0.960020 31 6 0 -0.699043 10.542220 2.258829 32 1 0 4.029059 12.289116 4.964752 33 1 0 0.039445 12.822872 3.943793 34 1 0 0.993773 7.855464 5.327940 35 1 0 -2.085060 8.974367 4.124944 36 1 0 -2.727321 7.232088 8.981707 37 1 0 -1.126478 6.675083 10.482844 38 1 0 0.465405 5.580142 11.988540 39 1 0 3.109652 4.870336 8.684129 40 1 0 1.494060 5.954960 7.169063 41 1 0 1.937973 8.466340 2.381130 42 1 0 0.532966 10.865647 -0.868440 43 1 0 -1.330822 11.713257 0.596406 44 1 0 -0.907594 10.831371 5.208797 45 1 0 0.198782 9.920679 6.242961 46 1 0 -0.410916 6.452180 3.721440 47 1 0 -2.176938 6.517089 3.627392 48 1 0 -1.196963 7.386877 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647507 4.215517 4.784174 0.000000 5 N 5.382299 3.403387 5.619226 3.012421 0.000000 6 N 6.200854 4.667661 5.727392 3.114347 1.348655 7 N 7.487678 4.501031 5.766200 4.817867 2.185693 8 N 2.551119 5.225409 7.391482 2.794645 4.523125 9 N 9.328489 12.568871 13.216755 9.004156 10.430006 10 C 7.363551 5.129220 5.783998 4.237612 2.076915 11 C 6.297473 3.289559 5.639186 4.140379 1.342665 12 C 3.966717 2.904187 5.893052 2.415000 1.442322 13 C 3.993443 2.856274 4.868840 1.404911 2.493523 14 C 2.844564 3.066284 5.789370 2.437288 3.822757 15 C 3.753050 3.991196 5.464009 2.909152 5.033136 16 C 1.731274 4.206074 7.104554 2.956330 4.300910 17 C 1.711941 6.242770 9.474711 4.991702 5.951236 18 C 2.538429 6.274698 8.761428 4.098533 5.466554 19 C 8.171747 11.458930 12.310119 7.975751 9.425717 20 C 3.975516 7.546833 9.489563 4.772256 6.242002 21 C 4.688369 8.631356 10.858377 6.109041 7.265590 22 C 6.059778 9.846198 11.670430 6.985907 8.199889 23 C 6.749153 10.108040 11.258222 6.768436 8.245696 24 C 6.283957 9.206179 9.946389 5.593801 7.362434 25 C 4.971843 7.897072 8.990185 4.460590 6.311603 26 C 5.203821 2.363852 3.615359 2.349414 2.870362 27 C 6.352175 3.613594 2.343332 2.640059 3.661708 28 C 7.502886 4.066654 1.343935 4.021204 4.603287 29 C 7.740382 3.611749 2.347312 4.930554 4.930336 30 C 6.833071 2.344152 3.602621 4.780941 4.369529 31 C 5.530501 1.355880 4.054957 3.669173 3.336029 32 H 8.282734 6.174876 6.167445 4.913658 3.115106 33 H 6.210086 2.658158 5.889444 4.680864 2.125936 34 H 4.140277 4.753594 5.716970 0.972490 3.449382 35 H 2.844580 2.359424 6.089889 3.348575 4.011808 36 H 2.442512 7.132025 10.548230 6.048757 6.850939 37 H 4.410669 8.648147 11.383383 6.625742 7.509967 38 H 6.753321 10.704429 12.722738 8.012544 9.057654 39 H 7.106749 9.643712 9.790069 5.760540 7.680929 40 H 4.914955 7.284209 7.969044 3.583854 5.777682 41 H 6.501526 4.497581 2.583818 2.247903 3.930478 42 H 8.764328 4.498189 2.587387 5.970213 5.890141 43 H 7.268915 2.557516 4.499190 5.745015 5.021908 44 H 3.696887 2.323570 6.410422 3.345463 2.051493 45 H 3.624470 3.890426 6.706640 2.569670 2.057496 46 H 4.224050 4.805367 5.410012 2.566733 5.213235 47 H 3.538572 4.577026 6.401585 3.903018 5.931651 48 H 4.648400 3.725030 4.678875 3.271163 5.180456 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849107 6.687465 0.000000 9 N 9.805689 12.011548 7.606902 0.000000 10 C 1.318912 1.355953 6.150992 10.861407 0.000000 11 C 2.201429 1.318532 5.760403 11.720735 2.082834 12 C 2.440057 3.587216 3.289152 9.910651 3.467768 13 C 3.199071 4.419376 2.954253 9.961466 4.224322 14 C 4.643875 5.818384 2.463369 10.008402 5.715312 15 C 5.691596 6.888967 3.133188 10.287403 6.727057 16 C 4.971027 6.463244 1.301480 8.865701 6.188444 17 C 6.461765 8.097027 2.300805 7.744424 7.714526 18 C 5.739178 7.616708 1.376340 6.843815 7.043576 19 C 8.880948 11.094843 6.465148 1.159381 9.991094 20 C 6.218595 8.288074 2.455724 5.377841 7.513946 21 C 7.225923 9.252752 3.729501 4.819497 8.479146 22 C 7.968896 10.078043 4.867716 3.501293 9.177940 23 C 7.829033 10.035735 5.070849 2.586439 9.009795 24 C 6.910372 9.155453 4.228682 3.501697 8.107795 25 C 6.046800 8.245247 2.849259 4.820761 7.315600 26 C 3.623573 4.165871 4.410381 11.311539 4.260260 27 C 4.003100 4.542517 5.168121 11.526011 4.471449 28 C 4.966000 4.962063 6.510772 12.850485 5.126901 29 C 5.553712 5.069186 7.179011 13.910116 5.576015 30 C 5.283282 4.724731 6.658579 13.741112 5.402088 31 C 4.369113 4.260254 5.336462 12.503955 4.764604 32 H 2.094475 2.144663 6.881658 10.889396 1.077422 33 H 3.224400 2.146904 6.089142 12.468728 3.140440 34 H 3.495047 5.414625 1.963203 8.144247 4.741856 35 H 5.064001 5.867487 3.314918 10.914581 6.006612 36 H 7.349191 8.954200 3.340512 7.705568 8.580415 37 H 7.620836 9.509333 4.075693 5.620148 8.854046 38 H 8.837895 10.897262 5.825661 3.482906 10.014746 39 H 7.089089 9.347741 4.861878 3.484181 8.221094 40 H 5.505757 7.691323 2.492033 5.632210 6.768786 41 H 3.955874 4.916840 4.920317 10.751156 4.542608 42 H 6.465164 5.755084 8.247497 14.918042 6.341981 43 H 6.038522 5.194163 7.413557 14.630733 6.060830 44 H 3.283484 3.900031 3.763831 10.634474 4.106971 45 H 2.617372 4.195218 2.695281 8.931423 3.813709 46 H 5.622700 7.073852 2.924810 9.531990 6.710787 47 H 6.652372 7.841615 3.442815 10.485850 7.718580 48 H 5.881052 6.795664 4.132936 11.228240 6.761996 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438665 1.547836 0.000000 14 C 4.696115 2.528953 1.560260 0.000000 15 C 5.866528 3.896883 2.549942 1.529056 0.000000 16 C 5.365807 2.892057 2.503898 1.499627 2.477757 17 C 7.054474 4.644403 4.772418 3.903910 4.683084 18 C 6.703014 4.263460 4.238713 3.656582 4.326140 19 C 10.730445 8.836423 8.881911 8.881636 9.192100 20 C 7.544260 5.242697 5.250233 4.912800 5.438264 21 C 8.530557 6.309399 6.508915 6.131031 6.725376 22 C 9.484754 7.380764 7.568023 7.321330 7.829564 23 C 9.563909 7.548910 7.585635 7.508453 7.869286 24 C 8.698756 6.687535 6.542280 6.558382 6.808783 25 C 7.652980 5.487349 5.288074 5.200208 5.508590 26 C 3.288792 2.527654 1.516856 2.516161 3.004355 27 C 4.020756 3.635616 2.525752 3.555136 3.568260 28 C 4.601430 4.770867 3.793463 4.696253 4.572383 29 C 4.613961 5.106090 4.334195 5.072474 5.081267 30 C 3.982182 4.384110 3.832060 4.406651 4.702477 31 C 3.266576 3.082079 2.546940 3.133900 3.707958 32 H 3.122998 4.453790 5.119493 6.636144 7.564191 33 H 1.077247 2.824507 3.701143 4.708878 5.897319 34 H 4.702461 2.635689 1.919557 2.480672 3.010675 35 H 4.635086 2.753795 2.157522 1.089632 2.153933 36 H 7.919292 5.584675 5.822185 4.936931 5.688745 37 H 8.706216 6.488275 6.815119 6.306688 7.009527 38 H 10.310769 8.253288 8.534850 8.253691 8.805587 39 H 9.002572 7.132211 6.871184 7.025580 7.144452 40 H 7.110952 4.981126 4.553601 4.566515 4.736992 41 H 4.528557 3.894211 2.722211 3.780574 3.654794 42 H 5.437344 6.153090 5.413543 6.115785 6.037557 43 H 4.438185 5.042313 4.676272 5.095197 5.453684 44 H 2.639859 1.086321 2.183122 2.664017 4.134652 45 H 3.272771 1.087361 2.157213 2.846158 4.212742 46 H 6.182679 4.174695 2.771827 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163571 1.088366 48 H 5.818015 4.236219 2.805289 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496379 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938251 3.753423 2.446632 2.417638 25 C 4.140473 3.761183 2.479055 3.709262 1.398247 26 C 3.835225 6.192045 5.723101 10.259294 6.735349 27 C 4.828304 7.188270 6.530939 10.535844 7.363989 28 C 6.071712 8.467166 7.875496 11.878826 8.740175 29 C 6.522820 8.911506 8.508113 12.900158 9.518453 30 C 5.828941 8.134680 7.910536 12.683251 9.047371 31 C 4.499865 6.781639 6.560176 11.427218 7.714891 32 H 7.058361 8.499358 7.730642 10.101989 8.036121 33 H 5.474565 7.183800 7.018296 11.441242 8.011361 34 H 2.471885 4.215840 3.205205 7.089146 3.804143 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718739 2.721929 4.570632 2.155747 38 H 6.851517 5.050513 4.634702 2.667381 3.396670 39 H 6.157500 5.875937 4.619399 2.667712 3.397195 40 H 3.756134 4.032371 2.676902 4.580455 2.144324 41 H 4.848318 7.103296 6.269616 9.803103 6.921681 42 H 7.580029 9.971268 9.580132 13.922533 10.586926 43 H 6.474260 8.683996 8.601405 13.555839 9.809051 44 H 3.044824 4.662669 4.599760 9.536056 5.744246 45 H 2.631280 3.929378 3.454795 7.854759 4.314308 46 H 2.745175 4.782771 4.140794 8.473199 5.014646 47 H 2.699154 4.526656 4.395815 9.381805 5.560741 48 H 3.427843 5.713706 5.375100 10.150647 6.475175 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000451 7.886277 6.675578 27 C 8.707188 9.619732 9.370680 8.140701 7.048280 28 C 10.084162 11.001236 10.734293 9.485980 8.414390 29 C 10.820546 11.834392 11.695285 10.506551 9.357655 30 C 10.279448 11.387142 11.408389 10.317635 9.086632 31 C 8.923393 10.050451 10.127072 9.085936 7.826831 32 H 8.961992 9.525626 9.241118 8.344386 7.703767 33 H 8.978459 10.028879 10.215424 9.381269 8.253495 34 H 5.150182 6.028431 5.845084 4.704534 3.519385 35 H 6.802329 8.064110 8.377914 7.511608 6.139757 36 H 2.910036 4.235252 5.267262 5.288773 4.294028 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287234 9.088093 8.706868 7.420468 6.425492 42 H 11.895127 12.900320 12.735461 11.527320 10.398118 43 H 10.990077 12.147991 12.254041 11.213271 9.952429 44 H 6.707641 7.877580 8.207125 7.446388 6.198533 45 H 5.309620 6.355445 6.568335 5.797402 4.631577 46 H 6.363194 7.338801 7.212711 6.061498 4.841803 47 H 6.749465 7.894719 8.044368 7.084344 5.783796 48 H 7.780927 8.868497 8.852816 7.736630 6.467083 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140931 5.140084 5.716500 6.264076 6.259483 33 H 3.391233 4.303556 4.732819 4.444689 3.555400 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949464 4.038496 36 H 7.235024 8.256940 9.529091 9.938330 9.113066 37 H 8.325889 9.154315 10.513628 11.135344 10.472020 38 H 10.034659 10.647014 12.029417 12.830492 12.335094 39 H 8.102676 8.174866 9.471877 10.586621 10.537738 40 H 5.847128 6.099554 7.447758 8.446310 8.271507 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896752 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175524 5.236268 4.262830 45 H 3.443815 4.433349 5.668926 6.124804 5.451843 46 H 3.360052 3.611994 4.716931 5.485419 5.324409 47 H 3.996064 4.611343 5.522889 5.913112 5.448199 48 H 2.664158 3.039031 3.795496 4.215042 3.950006 31 32 33 34 35 31 C 0.000000 32 H 5.720893 0.000000 33 H 2.930161 4.152623 0.000000 34 H 4.416303 5.385363 5.244212 0.000000 35 H 2.803853 7.005375 4.399696 3.489750 0.000000 36 H 7.763246 9.346557 8.018257 5.252157 5.199634 37 H 9.097905 9.409902 9.050628 5.697525 6.828505 38 H 10.983872 10.346185 10.833122 7.058318 8.936542 39 H 9.378748 8.349692 9.753963 4.965072 8.038300 40 H 7.068455 7.169849 7.725703 2.692942 5.585121 41 H 3.358287 5.065704 5.002569 3.154104 4.414042 42 H 3.376724 6.948026 5.218418 6.904250 5.946838 43 H 2.129348 6.938472 3.783369 6.532513 4.530008 44 H 2.971433 5.153166 2.542281 3.533471 2.451454 45 H 4.131067 4.681274 3.705980 2.394659 3.255370 46 H 4.353237 7.438347 6.390460 2.554054 3.054014 47 H 4.500979 8.580164 6.691439 3.838817 2.508827 48 H 3.199628 7.596587 5.773603 3.653525 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176550 8.845181 10.139079 7.350637 5.424794 42 H 10.993527 12.213363 13.901190 11.568693 9.467841 43 H 9.609598 11.098045 13.062245 11.487151 9.183559 44 H 5.522780 6.718498 8.684783 7.984369 5.778406 45 H 4.826110 5.501529 7.205764 6.319686 4.273446 46 H 5.800379 6.802815 8.359026 6.286884 3.970172 47 H 5.429810 6.937265 8.818653 7.498695 5.131827 48 H 6.718282 8.072716 9.857307 7.990344 5.624790 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245735 4.714976 0.000000 45 H 4.478127 7.181690 6.118546 1.767180 0.000000 46 H 3.372025 6.437127 6.187972 4.651477 4.331314 47 H 4.720724 6.816600 6.074779 4.767085 4.906085 48 H 3.316135 5.104185 4.705449 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389282 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5975551722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5577045503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000016 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1212 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1212 314. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000101 0.000005377 0.000002068 2 9 0.000002778 0.000004161 0.000001946 3 9 -0.000002584 -0.000002191 -0.000001136 4 8 -0.000000975 -0.000001220 -0.000000570 5 7 0.000004521 -0.000001144 0.000000191 6 7 0.000004480 -0.000003555 -0.000000631 7 7 0.000006987 -0.000002913 -0.000000098 8 7 -0.000001365 0.000001142 0.000000216 9 7 -0.000003506 -0.000007270 -0.000003145 10 6 0.000005917 -0.000004535 -0.000000985 11 6 0.000006229 -0.000000850 0.000000311 12 6 0.000003038 0.000000559 0.000000591 13 6 0.000000172 0.000000693 0.000000296 14 6 -0.000000991 0.000003070 0.000001037 15 6 -0.000003859 0.000003215 0.000000709 16 6 -0.000000959 0.000003038 0.000001012 17 6 -0.000000246 0.000003848 0.000001407 18 6 -0.000001139 0.000001566 0.000000513 19 6 -0.000003342 -0.000005598 -0.000002779 20 6 -0.000001596 -0.000000265 -0.000000324 21 6 -0.000000889 -0.000000164 -0.000000138 22 6 -0.000001297 -0.000001913 -0.000000917 23 6 -0.000002548 -0.000003940 -0.000001756 24 6 -0.000003351 -0.000004127 -0.000001877 25 6 -0.000002777 -0.000002272 -0.000001226 26 6 0.000000220 0.000000867 0.000000338 27 6 -0.000001164 -0.000000756 -0.000000464 28 6 -0.000001195 -0.000000629 -0.000000471 29 6 0.000000008 0.000001068 0.000000452 30 6 0.000001351 0.000002712 0.000001186 31 6 0.000001399 0.000002570 0.000001100 32 1 0.000006294 -0.000006409 -0.000001577 33 1 0.000006573 0.000000878 0.000001217 34 1 -0.000001275 -0.000001134 -0.000000605 35 1 -0.000000068 0.000004582 0.000001729 36 1 0.000000075 0.000004597 0.000001746 37 1 0.000000081 0.000001419 0.000000543 38 1 -0.000000835 -0.000001723 -0.000000794 39 1 -0.000004315 -0.000005633 -0.000002703 40 1 -0.000003395 -0.000002452 -0.000001387 41 1 -0.000002158 -0.000002110 -0.000001079 42 1 -0.000000087 0.000001121 0.000000412 43 1 0.000002386 0.000004059 0.000001846 44 1 0.000003912 0.000002269 0.000001399 45 1 0.000002971 0.000000000 0.000000411 46 1 -0.000004805 0.000001732 0.000000002 47 1 -0.000004748 0.000004855 0.000001228 48 1 -0.000004025 0.000003407 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007270 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000034 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 91 DE= 2.32D-11 DEPred=-1.44D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00235 0.00279 0.00347 0.00694 Eigenvalues --- 0.00845 0.01136 0.01376 0.01690 0.01775 Eigenvalues --- 0.01828 0.01898 0.01963 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02236 0.02242 Eigenvalues --- 0.02252 0.02257 0.02275 0.02282 0.02292 Eigenvalues --- 0.02304 0.02312 0.02319 0.02330 0.02555 Eigenvalues --- 0.02597 0.02701 0.03478 0.03844 0.04746 Eigenvalues --- 0.04841 0.04988 0.05385 0.05453 0.05591 Eigenvalues --- 0.05697 0.05924 0.06013 0.06530 0.07002 Eigenvalues --- 0.07561 0.08264 0.08490 0.09613 0.12759 Eigenvalues --- 0.14772 0.15559 0.15831 0.15901 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16015 Eigenvalues --- 0.16023 0.16084 0.16167 0.16613 0.17175 Eigenvalues --- 0.19213 0.19460 0.20905 0.22049 0.22284 Eigenvalues --- 0.22860 0.22926 0.23161 0.23657 0.24059 Eigenvalues --- 0.24353 0.24673 0.24903 0.24996 0.25045 Eigenvalues --- 0.25296 0.25649 0.25818 0.26535 0.26698 Eigenvalues --- 0.29513 0.29999 0.30565 0.31237 0.32592 Eigenvalues --- 0.33753 0.34195 0.34861 0.34958 0.35000 Eigenvalues --- 0.35066 0.35124 0.35372 0.35846 0.35950 Eigenvalues --- 0.35988 0.36004 0.36045 0.36058 0.36179 Eigenvalues --- 0.36406 0.36494 0.36654 0.37237 0.38547 Eigenvalues --- 0.39284 0.40403 0.41700 0.42443 0.42936 Eigenvalues --- 0.43279 0.43957 0.46111 0.46276 0.46874 Eigenvalues --- 0.47007 0.47324 0.47628 0.48085 0.48350 Eigenvalues --- 0.48840 0.49412 0.50656 0.52264 0.52860 Eigenvalues --- 0.53512 0.53759 0.54589 0.55836 0.60206 Eigenvalues --- 0.63585 0.67511 1.29203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.76241202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02650933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87821 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.748852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102888 6.706425 2 9 0 -1.699281 11.030184 3.033312 3 9 0 2.320452 9.171573 -0.074978 4 8 0 1.177588 8.315606 4.491148 5 7 0 1.079822 11.286291 4.981163 6 7 0 2.364989 11.070292 5.328381 7 7 0 2.159964 13.024000 4.212453 8 7 0 -0.480230 7.326210 6.511736 9 7 0 3.576361 4.014584 12.029176 10 6 0 2.968580 12.139615 4.846972 11 6 0 0.978593 12.447415 4.314611 12 6 0 0.046878 10.313641 5.240529 13 6 0 0.063548 9.133603 4.239016 14 6 0 -1.257823 8.318810 4.395542 15 6 0 -1.261707 7.089058 3.486857 16 6 0 -1.427503 7.895016 5.823998 17 6 0 -2.170437 7.374858 8.072036 18 6 0 -0.877057 7.027931 7.795429 19 6 0 2.820366 4.524940 11.313513 20 6 0 0.069206 6.385526 8.712602 21 6 0 -0.208763 6.272174 10.078875 22 6 0 0.686837 5.661165 10.934430 23 6 0 1.889663 5.153222 10.432861 24 6 0 2.180734 5.263782 9.070526 25 6 0 1.275233 5.874529 8.223240 26 6 0 0.192240 9.629926 2.811446 27 6 0 1.221029 9.172608 1.994435 28 6 0 1.316987 9.629092 0.693068 29 6 0 0.422677 10.534041 0.153058 30 6 0 -0.605850 11.000349 0.960013 31 6 0 -0.699049 10.542216 2.258823 32 1 0 4.029051 12.289119 4.964812 33 1 0 0.039459 12.822858 3.943759 34 1 0 0.993771 7.855468 5.327940 35 1 0 -2.085063 8.974361 4.124939 36 1 0 -2.727311 7.232110 8.981714 37 1 0 -1.126457 6.675116 10.482848 38 1 0 0.465427 5.580172 11.988541 39 1 0 3.109637 4.870302 8.684115 40 1 0 1.494044 5.954931 7.169052 41 1 0 1.937976 8.466348 2.381134 42 1 0 0.532966 10.865644 -0.868444 43 1 0 -1.330829 11.713248 0.596397 44 1 0 -0.907605 10.831375 5.208787 45 1 0 0.198762 9.920682 6.242960 46 1 0 -0.410907 6.452181 3.721438 47 1 0 -2.176930 6.517081 3.627391 48 1 0 -1.196960 7.386873 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848546 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382281 3.403400 5.619231 3.012414 0.000000 6 N 6.200826 4.667681 5.727426 3.114350 1.348655 7 N 7.487665 4.501050 5.766196 4.817852 2.185693 8 N 2.551119 5.225413 7.391480 2.794645 4.523124 9 N 9.328489 12.568875 13.216747 9.004154 10.430001 10 C 7.363528 5.129242 5.784024 4.237606 2.076915 11 C 6.297465 3.289571 5.639168 4.140363 1.342665 12 C 3.966702 2.904189 5.893053 2.414999 1.442322 13 C 3.993437 2.856275 4.868840 1.404910 2.493523 14 C 2.844565 3.066285 5.789370 2.437289 3.822758 15 C 3.753059 3.991196 5.464010 2.909154 5.033137 16 C 1.731274 4.206076 7.104554 2.956330 4.300906 17 C 1.711941 6.242767 9.474709 4.991697 5.951217 18 C 2.538428 6.274699 8.761426 4.098530 5.466543 19 C 8.171746 11.458934 12.310112 7.975748 9.425711 20 C 3.975516 7.546836 9.489559 4.772253 6.241993 21 C 4.688369 8.631354 10.858369 6.109033 7.265569 22 C 6.059778 9.846197 11.670422 6.985899 8.199870 23 C 6.749153 10.108043 11.258216 6.768433 8.245689 24 C 6.283956 9.206187 9.946387 5.593804 7.362439 25 C 4.971843 7.897080 8.990184 4.460595 6.311610 26 C 5.203817 2.363852 3.615359 2.349414 2.870369 27 C 6.352173 3.613595 2.343332 2.640059 3.661712 28 C 7.502885 4.066654 1.343935 4.021205 4.603294 29 C 7.740381 3.611749 2.347312 4.930555 4.930347 30 C 6.833069 2.344152 3.602620 4.780941 4.369542 31 C 5.530497 1.355880 4.054957 3.669173 3.336040 32 H 8.282707 6.174901 6.167486 4.913655 3.115106 33 H 6.210087 2.658159 5.889403 4.680843 2.125935 34 H 4.140273 4.753596 5.716969 0.972490 3.449377 35 H 2.844579 2.359425 6.089890 3.348575 4.011812 36 H 2.442512 7.132020 10.548228 6.048751 6.850917 37 H 4.410669 8.648140 11.383373 6.625730 7.509936 38 H 6.753321 10.704426 12.722727 8.012533 9.057628 39 H 7.106748 9.643724 9.790069 5.760548 7.680945 40 H 4.914954 7.284221 7.969047 3.583867 5.777702 41 H 6.501524 4.497581 2.583818 2.247904 3.930478 42 H 8.764327 4.498188 2.587387 5.970213 5.890152 43 H 7.268912 2.557516 4.499190 5.745016 5.021922 44 H 3.696878 2.323568 6.410419 3.345464 2.051494 45 H 3.624444 3.890425 6.706644 2.569672 2.057495 46 H 4.224060 4.805366 5.410009 2.566734 5.213233 47 H 3.538585 4.577028 6.401587 3.903019 5.931652 48 H 4.648407 3.725029 4.678879 3.271168 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849098 6.687461 0.000000 9 N 9.805667 12.011532 7.606901 0.000000 10 C 1.318912 1.355953 6.150983 10.861381 0.000000 11 C 2.201430 1.318532 5.760404 11.720732 2.082834 12 C 2.440057 3.587216 3.289157 9.910656 3.467768 13 C 3.199080 4.419372 2.954255 9.961466 4.224326 14 C 4.643879 5.818385 2.463368 10.008400 5.715315 15 C 5.691604 6.888966 3.133183 10.287396 6.727062 16 C 4.971017 6.463240 1.301480 8.865700 6.188437 17 C 6.461731 8.097009 2.300805 7.744423 7.714496 18 C 5.739152 7.616696 1.376340 6.843815 7.043553 19 C 8.880925 11.094828 6.465147 1.159381 9.991067 20 C 6.218570 8.288060 2.455723 5.377841 7.513921 21 C 7.225880 9.252726 3.729500 4.819497 8.479103 22 C 7.968854 10.078016 4.867715 3.501292 9.177898 23 C 7.829009 10.035721 5.070848 2.586439 9.009768 24 C 6.910366 9.155451 4.228682 3.501696 8.107786 25 C 6.046795 8.245247 2.849259 4.820761 7.315594 26 C 3.623597 4.165872 4.410382 11.311538 4.260278 27 C 4.003129 4.542512 5.168121 11.526007 4.471468 28 C 4.966034 4.962064 6.510772 12.850479 5.126929 29 C 5.553748 5.069197 7.179011 13.910113 5.576049 30 C 5.283314 4.724749 6.658581 13.741112 5.402122 31 C 4.369140 4.260268 5.336463 12.503956 4.764630 32 H 2.094474 2.144663 6.881646 10.889357 1.077422 33 H 3.224400 2.146904 6.089148 12.468734 3.140440 34 H 3.495044 5.414613 1.963203 8.144245 4.741847 35 H 5.064006 5.867494 3.314919 10.914581 6.006619 36 H 7.349150 8.954178 3.340512 7.705568 8.580378 37 H 7.620780 9.509297 4.075692 5.620148 8.853992 38 H 8.837845 10.897228 5.825660 3.482905 10.014694 39 H 7.089099 9.347749 4.861878 3.484181 8.221099 40 H 5.505773 7.691337 2.492034 5.632210 6.768798 41 H 3.955898 4.916828 4.920315 10.751150 4.542619 42 H 6.465201 5.755096 8.247497 14.918038 6.342018 43 H 6.038554 5.194186 7.413559 14.630734 6.060866 44 H 3.283482 3.900034 3.763842 10.634486 4.106971 45 H 2.617365 4.195218 2.695283 8.931431 3.813704 46 H 5.622705 7.073844 2.924806 9.531983 6.710787 47 H 6.652377 7.841616 3.442807 10.485839 7.718584 48 H 5.881069 6.795667 4.132933 11.228234 6.762009 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438658 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866524 3.896883 2.549943 1.529056 0.000000 16 C 5.365807 2.892055 2.503897 1.499627 2.477758 17 C 7.054464 4.644390 4.772412 3.903911 4.683091 18 C 6.703009 4.263456 4.238711 3.656581 4.326140 19 C 10.730442 8.836427 8.881911 8.881634 9.192093 20 C 7.544256 5.242697 5.250232 4.912799 5.438262 21 C 8.530543 6.309390 6.508909 6.131030 6.725377 22 C 9.484741 7.380758 7.568018 7.321328 7.829563 23 C 9.563906 7.548914 7.585635 7.508452 7.869280 24 C 8.698762 6.687548 6.542285 6.558381 6.808774 25 C 7.652987 5.487362 5.288080 5.200207 5.508581 26 C 3.288783 2.527655 1.516856 2.516161 3.004356 27 C 4.020740 3.635617 2.525752 3.555136 3.568261 28 C 4.601416 4.770869 3.793463 4.696254 4.572384 29 C 4.613954 5.106091 4.334196 5.072475 5.081267 30 C 3.982183 4.384112 3.832061 4.406651 4.702476 31 C 3.266578 3.082081 2.546941 3.133900 3.707958 32 H 3.122998 4.453789 5.119499 6.636148 7.564199 33 H 1.077247 2.824506 3.701129 4.708874 5.897309 34 H 4.702451 2.635690 1.919557 2.480671 3.010674 35 H 4.635091 2.753794 2.157522 1.089632 2.153933 36 H 7.919279 5.584660 5.822179 4.936931 5.688753 37 H 8.706194 6.488257 6.815109 6.306685 7.009531 38 H 10.310751 8.253277 8.534842 8.253688 8.805587 39 H 9.002586 7.132231 6.871193 7.025580 7.144440 40 H 7.110969 4.981149 4.553613 4.566515 4.736979 41 H 4.528537 3.894212 2.722211 3.780574 3.654794 42 H 5.437337 6.153091 5.413544 6.115785 6.037557 43 H 4.438192 5.042315 4.676273 5.095198 5.453684 44 H 2.639863 1.086321 2.183123 2.664020 4.134654 45 H 3.272774 1.087361 2.157213 2.846153 4.212738 46 H 6.182669 4.174695 2.771826 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236220 2.805291 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496379 3.708475 1.398863 22 C 5.964649 4.392501 3.763926 2.446765 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521116 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192042 5.723099 10.259293 6.735348 27 C 4.828304 7.188267 6.530937 10.535840 7.363986 28 C 6.071712 8.467164 7.875494 11.878821 8.740172 29 C 6.522820 8.911504 8.508111 12.900155 9.518451 30 C 5.828941 8.134678 7.910535 12.683251 9.047371 31 C 4.499865 6.781636 6.560175 11.427219 7.714891 32 H 7.058351 8.499321 7.730613 10.101950 8.036088 33 H 5.474569 7.183802 7.018300 11.441249 8.011366 34 H 2.471884 4.215835 3.205202 7.089144 3.804141 35 H 2.117586 4.259727 4.326704 9.774261 5.691185 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825315 2.718740 2.721929 4.570632 2.155746 38 H 6.851517 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756134 4.032369 2.676901 4.580455 2.144324 41 H 4.848317 7.103293 6.269613 9.803097 6.921676 42 H 7.580029 9.971266 9.580130 13.922529 10.586924 43 H 6.474261 8.683994 8.601405 13.555840 9.809052 44 H 3.044829 4.662666 4.599765 9.536068 5.744254 45 H 2.631271 3.929356 3.454787 7.854766 4.314307 46 H 2.745177 4.782780 4.140796 8.473193 5.014645 47 H 2.699153 4.526664 4.395814 9.381794 5.560737 48 H 3.427843 5.713711 5.375101 10.150641 6.475173 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015662 9.054201 9.000450 7.886280 6.675582 27 C 8.707181 9.619725 9.370676 8.140702 7.048282 28 C 10.084156 11.001229 10.734289 9.485979 8.414391 29 C 10.820540 11.834386 11.695282 10.506553 9.357657 30 C 10.279444 11.387138 11.408389 10.317639 9.086637 31 C 8.923388 10.050448 10.127072 9.085941 7.826836 32 H 8.961938 9.525571 9.241080 8.344370 7.703754 33 H 8.978459 10.028879 10.215431 9.381281 8.253507 34 H 5.150174 6.028425 5.845082 4.704537 3.519389 35 H 6.802328 8.064110 8.377913 7.511608 6.139757 36 H 2.910038 4.235253 5.267262 5.288772 4.294027 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287226 9.088084 8.706862 7.420467 6.425492 42 H 11.895122 12.900314 12.735458 11.527321 10.398120 43 H 10.990074 12.147988 12.254042 11.213276 9.952433 44 H 6.707642 7.877583 8.207136 7.446406 6.198551 45 H 5.309608 6.355438 6.568340 5.797419 4.631593 46 H 6.363196 7.338801 7.212705 6.061488 4.841794 47 H 6.749467 7.894718 8.044359 7.084329 5.783781 48 H 7.780928 8.868497 8.852812 7.736623 6.467077 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140954 5.140113 5.716540 6.264122 6.259525 33 H 3.391207 4.303521 4.732781 4.444655 3.555376 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038496 36 H 7.235020 8.256936 9.529089 9.938328 9.113063 37 H 8.325879 9.154305 10.513619 11.135335 10.472012 38 H 10.034651 10.647004 12.029407 12.830484 12.335088 39 H 8.102683 8.174870 9.471880 10.586625 10.537745 40 H 5.847137 6.099561 7.447763 8.446316 8.271515 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360050 3.611991 4.716928 5.485416 5.324406 47 H 3.996066 4.611344 5.522891 5.913114 5.448201 48 H 2.664160 3.039034 3.795499 4.215043 3.950005 31 32 33 34 35 31 C 0.000000 32 H 5.720925 0.000000 33 H 2.930142 4.152623 0.000000 34 H 4.416303 5.385354 5.244200 0.000000 35 H 2.803853 7.005383 4.399699 3.489750 0.000000 36 H 7.763242 9.346511 8.018259 5.252152 5.199633 37 H 9.097897 9.409835 9.050622 5.697515 6.828503 38 H 10.983866 10.346118 10.833119 7.058310 8.936541 39 H 9.378756 8.349693 9.753979 4.965079 8.038301 40 H 7.068465 7.169858 7.725720 2.692955 5.585122 41 H 3.358287 5.065725 5.002534 3.154102 4.414043 42 H 3.376724 6.948076 5.218384 6.904250 5.946839 43 H 2.129348 6.938516 3.783353 6.532513 4.530009 44 H 2.971430 5.153165 2.542288 3.533476 2.451456 45 H 4.131067 4.681268 3.705986 2.394662 3.255363 46 H 4.353235 7.438350 6.390445 2.554053 3.054014 47 H 4.500981 8.580170 6.691435 3.838814 2.508828 48 H 3.199627 7.596606 5.773588 3.653526 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264150 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303702 4.943408 4.291269 0.000000 40 H 4.768309 4.285667 4.942264 2.466166 0.000000 41 H 8.176546 8.845170 10.139068 7.350640 5.424799 42 H 10.993525 12.213354 13.901181 11.568696 9.467846 43 H 9.609595 11.098038 13.062240 11.487159 9.183568 44 H 5.522773 6.718490 8.684781 7.984392 5.778431 45 H 4.826085 5.501504 7.205751 6.319712 4.273474 46 H 5.800390 6.802821 8.359028 6.286870 3.970156 47 H 5.429821 6.937273 8.818655 7.498674 5.131805 48 H 6.718289 8.072719 9.857308 7.990335 5.624780 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245730 4.714972 0.000000 45 H 4.478130 7.181692 6.118547 1.767179 0.000000 46 H 3.372022 6.437124 6.187969 4.651479 4.331312 47 H 4.720725 6.816603 6.074781 4.767089 4.906079 48 H 3.316140 5.104186 4.705448 4.427654 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5976277194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5577771012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000000 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1212 314. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000074 0.000005406 0.000002030 2 9 0.000002810 0.000004142 0.000001933 3 9 -0.000002510 -0.000002232 -0.000001204 4 8 -0.000000953 -0.000001255 -0.000000662 5 7 0.000004581 -0.000001085 0.000000104 6 7 0.000004450 -0.000003594 -0.000000807 7 7 0.000006997 -0.000002922 -0.000000258 8 7 -0.000001452 0.000001213 0.000000305 9 7 -0.000003582 -0.000007227 -0.000003222 10 6 0.000005971 -0.000004535 -0.000000794 11 6 0.000006114 -0.000000920 0.000000500 12 6 0.000002945 0.000000511 0.000000596 13 6 0.000000226 0.000000752 0.000000307 14 6 -0.000001061 0.000003045 0.000001014 15 6 -0.000003854 0.000003303 0.000000728 16 6 -0.000000825 0.000003028 0.000001066 17 6 -0.000000265 0.000003800 0.000001384 18 6 -0.000001030 0.000001580 0.000000470 19 6 -0.000003075 -0.000005766 -0.000002522 20 6 -0.000001605 -0.000000291 -0.000000347 21 6 -0.000000894 -0.000000115 -0.000000174 22 6 -0.000001444 -0.000001881 -0.000000904 23 6 -0.000002632 -0.000003894 -0.000001840 24 6 -0.000003325 -0.000004062 -0.000002019 25 6 -0.000002833 -0.000002281 -0.000001234 26 6 0.000000207 0.000000846 0.000000371 27 6 -0.000001158 -0.000000765 -0.000000416 28 6 -0.000001276 -0.000000609 -0.000000320 29 6 0.000000034 0.000001060 0.000000362 30 6 0.000001360 0.000002709 0.000001211 31 6 0.000001393 0.000002585 0.000001184 32 1 0.000006327 -0.000006369 -0.000001590 33 1 0.000006600 0.000000878 0.000001220 34 1 -0.000001285 -0.000001137 -0.000000571 35 1 -0.000000110 0.000004583 0.000001711 36 1 0.000000058 0.000004572 0.000001743 37 1 0.000000087 0.000001376 0.000000543 38 1 -0.000000844 -0.000001761 -0.000000760 39 1 -0.000004278 -0.000005624 -0.000002697 40 1 -0.000003370 -0.000002432 -0.000001356 41 1 -0.000002161 -0.000002099 -0.000001090 42 1 -0.000000099 0.000001122 0.000000410 43 1 0.000002372 0.000004060 0.000001851 44 1 0.000003865 0.000002267 0.000001357 45 1 0.000003001 0.000000068 0.000000407 46 1 -0.000004788 0.000001714 0.000000020 47 1 -0.000004749 0.000004840 0.000001206 48 1 -0.000004016 0.000003392 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007227 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000031 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 92 DE= -7.00D-11 DEPred=-5.75D-12 R= 1.22D+01 Trust test= 1.22D+01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00230 0.00299 0.00343 0.00686 Eigenvalues --- 0.00846 0.01139 0.01376 0.01690 0.01774 Eigenvalues --- 0.01824 0.01897 0.01962 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02252 0.02257 0.02275 0.02282 0.02293 Eigenvalues --- 0.02305 0.02312 0.02319 0.02330 0.02582 Eigenvalues --- 0.02598 0.02703 0.03480 0.03858 0.04749 Eigenvalues --- 0.04843 0.04981 0.05384 0.05459 0.05594 Eigenvalues --- 0.05698 0.05937 0.06023 0.06541 0.07004 Eigenvalues --- 0.07570 0.08276 0.08498 0.09620 0.12772 Eigenvalues --- 0.14876 0.15567 0.15851 0.15898 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16019 Eigenvalues --- 0.16022 0.16086 0.16166 0.16643 0.17183 Eigenvalues --- 0.19206 0.19476 0.20950 0.22048 0.22265 Eigenvalues --- 0.22870 0.22899 0.23166 0.23656 0.24042 Eigenvalues --- 0.24355 0.24663 0.24897 0.24996 0.25042 Eigenvalues --- 0.25277 0.25628 0.25826 0.26546 0.26698 Eigenvalues --- 0.29543 0.29996 0.30578 0.31273 0.32610 Eigenvalues --- 0.33767 0.34181 0.34865 0.34961 0.35005 Eigenvalues --- 0.35070 0.35128 0.35373 0.35848 0.35950 Eigenvalues --- 0.35987 0.36005 0.36047 0.36059 0.36186 Eigenvalues --- 0.36407 0.36495 0.36651 0.37241 0.38529 Eigenvalues --- 0.39325 0.40443 0.41744 0.42436 0.42930 Eigenvalues --- 0.43278 0.43952 0.46107 0.46272 0.46873 Eigenvalues --- 0.47071 0.47326 0.47630 0.48079 0.48355 Eigenvalues --- 0.48840 0.49470 0.50677 0.52256 0.52912 Eigenvalues --- 0.53567 0.53739 0.54589 0.55824 0.60196 Eigenvalues --- 0.63546 0.67443 1.29229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.15594550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83147090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 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1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 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-0.00940 D103 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 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 0.000033 0.000004 NO Predicted change in Energy=-1.147489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902445 8.102865 6.706419 2 9 0 -1.699271 11.030198 3.033323 3 9 0 2.320433 9.171559 -0.074989 4 8 0 1.177585 8.315596 4.491141 5 7 0 1.079840 11.286284 4.981156 6 7 0 2.365010 11.070274 5.328354 7 7 0 2.159982 13.023991 4.212442 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576365 4.014609 12.029191 10 6 0 2.968601 12.139597 4.846944 11 6 0 0.978608 12.447413 4.314613 12 6 0 0.046892 10.313639 5.240530 13 6 0 0.063550 9.133602 4.239015 14 6 0 -1.257826 8.318818 4.395546 15 6 0 -1.261724 7.089069 3.486857 16 6 0 -1.427504 7.895019 5.824002 17 6 0 -2.170448 7.374834 8.072029 18 6 0 -0.877061 7.027926 7.795430 19 6 0 2.820369 4.524959 11.313526 20 6 0 0.069203 6.385526 8.712605 21 6 0 -0.208792 6.272126 10.078869 22 6 0 0.686810 5.661124 10.934427 23 6 0 1.889664 5.153234 10.432871 24 6 0 2.180761 5.263842 9.070545 25 6 0 1.275258 5.874582 8.223256 26 6 0 0.192238 9.629926 2.811446 27 6 0 1.221020 9.172601 1.994430 28 6 0 1.316975 9.629085 0.693062 29 6 0 0.422669 10.534042 0.153058 30 6 0 -0.605850 11.000357 0.960019 31 6 0 -0.699046 10.542223 2.258828 32 1 0 4.029075 12.289093 4.964771 33 1 0 0.039472 12.822865 3.943778 34 1 0 0.993771 7.855464 5.327937 35 1 0 -2.085063 8.974375 4.124949 36 1 0 -2.727327 7.232073 8.981703 37 1 0 -1.126509 6.675024 10.482834 38 1 0 0.465379 5.580093 11.988531 39 1 0 3.109685 4.870405 8.684143 40 1 0 1.494091 5.955020 7.169075 41 1 0 1.937963 8.466334 2.381124 42 1 0 0.532956 10.865645 -0.868444 43 1 0 -1.330825 11.713261 0.596407 44 1 0 -0.907588 10.831378 5.208795 45 1 0 0.198782 9.920678 6.242960 46 1 0 -0.410925 6.452186 3.721430 47 1 0 -2.176948 6.517095 3.627397 48 1 0 -1.196983 7.386886 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848560 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784173 0.000000 5 N 5.382312 3.403394 5.619229 3.012417 0.000000 6 N 6.200860 4.667671 5.727410 3.114347 1.348655 7 N 7.487695 4.501041 5.766198 4.817858 2.185693 8 N 2.551119 5.225409 7.391481 2.794644 4.523119 9 N 9.328490 12.568869 13.216757 9.004157 10.429990 10 C 7.363561 5.129231 5.784012 4.237607 2.076915 11 C 6.297492 3.289565 5.639178 4.140370 1.342665 12 C 3.966730 2.904187 5.893053 2.415000 1.442322 13 C 3.993448 2.856275 4.868839 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753042 3.991195 5.464006 2.909154 5.033136 16 C 1.731274 4.206077 7.104553 2.956331 4.300911 17 C 1.711941 6.242776 9.474711 4.991705 5.951244 18 C 2.538429 6.274701 8.761428 4.098535 5.466554 19 C 8.171747 11.458928 12.310122 7.975752 9.425702 20 C 3.975516 7.546835 9.489564 4.772257 6.241997 21 C 4.688368 8.631367 10.858385 6.109053 7.265606 22 C 6.059778 9.846206 11.670438 6.985916 8.199898 23 C 6.749154 10.108039 11.258224 6.768437 8.245684 24 C 6.283958 9.206170 9.946384 5.593792 7.362400 25 C 4.971845 7.897063 8.990179 4.460580 6.311570 26 C 5.203825 2.363852 3.615359 2.349413 2.870366 27 C 6.352176 3.613594 2.343332 2.640059 3.661710 28 C 7.502887 4.066654 1.343935 4.021204 4.603291 29 C 7.740384 3.611749 2.347312 4.930554 4.930343 30 C 6.833076 2.344152 3.602621 4.780941 4.369536 31 C 5.530506 1.355880 4.054957 3.669173 3.336035 32 H 8.282742 6.174889 6.167467 4.913654 3.115106 33 H 6.210110 2.658159 5.889424 4.680853 2.125935 34 H 4.140280 4.753594 5.716970 0.972490 3.449376 35 H 2.844579 2.359426 6.089889 3.348575 4.011810 36 H 2.442511 7.132031 10.548230 6.048761 6.850950 37 H 4.410667 8.648167 11.383396 6.625761 7.510003 38 H 6.753319 10.704443 12.722750 8.012558 9.057675 39 H 7.106751 9.643696 9.790058 5.760523 7.680878 40 H 4.914958 7.284191 7.969030 3.583829 5.777627 41 H 6.501526 4.497581 2.583818 2.247903 3.930478 42 H 8.764330 4.498189 2.587387 5.970213 5.890148 43 H 7.268920 2.557517 4.499190 5.745015 5.021916 44 H 3.696907 2.323568 6.410421 3.345464 2.051493 45 H 3.624479 3.890424 6.706643 2.569672 2.057496 46 H 4.224047 4.805363 5.410000 2.566732 5.213232 47 H 3.538557 4.577029 6.401584 3.903018 5.931651 48 H 4.648391 3.725026 4.678877 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849096 6.687457 0.000000 9 N 9.805662 12.011522 7.606903 0.000000 10 C 1.318912 1.355953 6.150981 10.861375 0.000000 11 C 2.201430 1.318532 5.760398 11.720718 2.082834 12 C 2.440057 3.587216 3.289150 9.910645 3.467768 13 C 3.199075 4.419374 2.954252 9.961466 4.224323 14 C 4.643876 5.818384 2.463370 10.008404 5.715313 15 C 5.691600 6.888965 3.133193 10.287413 6.727058 16 C 4.971024 6.463244 1.301480 8.865702 6.188442 17 C 6.461766 8.097037 2.300805 7.744424 7.714530 18 C 5.739170 7.616707 1.376340 6.843816 7.043569 19 C 8.880922 11.094820 6.465149 1.159381 9.991064 20 C 6.218581 8.288066 2.455724 5.377842 7.513932 21 C 7.225931 9.252769 3.729503 4.819497 8.479156 22 C 7.968897 10.078052 4.867718 3.501292 9.177943 23 C 7.829010 10.035716 5.070850 2.586439 9.009769 24 C 6.910325 9.155408 4.228682 3.501697 8.107743 25 C 6.046754 8.245205 2.849258 4.820761 7.315552 26 C 3.623585 4.165871 4.410380 11.311539 4.260269 27 C 4.003115 4.542514 5.168121 11.526013 4.471459 28 C 4.966018 4.962064 6.510772 12.850486 5.126916 29 C 5.553731 5.069192 7.179011 13.910117 5.576033 30 C 5.283299 4.724741 6.658579 13.741112 5.402106 31 C 4.369127 4.260261 5.336462 12.503954 4.764618 32 H 2.094474 2.144663 6.881645 10.889355 1.077422 33 H 3.224400 2.146904 6.089140 12.468717 3.140440 34 H 3.495040 5.414614 1.963203 8.144248 4.741846 35 H 5.064003 5.867491 3.314918 10.914581 6.006615 36 H 7.349193 8.954214 3.340512 7.705569 8.580420 37 H 7.620865 9.509375 4.075697 5.620147 8.854080 38 H 8.837910 10.897286 5.825664 3.482905 10.014763 39 H 7.089023 9.347674 4.861877 3.484182 8.221019 40 H 5.505687 7.691257 2.492031 5.632210 6.768712 41 H 3.955887 4.916834 4.920316 10.751159 4.542614 42 H 6.465184 5.755092 8.247497 14.918044 6.342002 43 H 6.038540 5.194176 7.413557 14.630732 6.060850 44 H 3.283483 3.900033 3.763832 10.634471 4.106971 45 H 2.617369 4.195218 2.695275 8.931416 3.813707 46 H 5.622700 7.073844 2.924821 9.532007 6.710783 47 H 6.652374 7.841615 3.442816 10.485857 7.718581 48 H 5.881063 6.795665 4.132942 11.228255 6.762004 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438661 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866525 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477758 17 C 7.054487 4.644412 4.772422 3.903910 4.683081 18 C 6.703017 4.263463 4.238715 3.656582 4.326142 19 C 10.730430 8.836417 8.881911 8.881638 9.192110 20 C 7.544258 5.242697 5.250234 4.912802 5.438269 21 C 8.530577 6.309416 6.508925 6.131034 6.725376 22 C 9.484767 7.380776 7.568031 7.321333 7.829566 23 C 9.563898 7.548906 7.585635 7.508455 7.869295 24 C 8.698721 6.687515 6.542271 6.558382 6.808798 25 C 7.652947 5.487328 5.288064 5.200208 5.508604 26 C 3.288787 2.527654 1.516856 2.516161 3.004354 27 C 4.020747 3.635617 2.525752 3.555135 3.568258 28 C 4.601423 4.770868 3.793463 4.696252 4.572380 29 C 4.613958 5.106091 4.334195 5.072474 5.081263 30 C 3.982183 4.384111 3.832060 4.406651 4.702473 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119496 6.636145 7.564194 33 H 1.077247 2.824507 3.701136 4.708877 5.897314 34 H 4.702452 2.635687 1.919557 2.480673 3.010679 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919309 5.584686 5.822189 4.936930 5.688740 37 H 8.706258 6.488308 6.815138 6.306693 7.009522 38 H 10.310796 8.253309 8.534863 8.253694 8.805586 39 H 9.002518 7.132179 6.871168 7.025580 7.144471 40 H 7.110896 4.981088 4.553579 4.566514 4.737015 41 H 4.528546 3.894212 2.722211 3.780572 3.654792 42 H 5.437341 6.153091 5.413544 6.115784 6.037553 43 H 4.438189 5.042314 4.676272 5.095198 5.453681 44 H 2.639861 1.086321 2.183123 2.664020 4.134654 45 H 3.272772 1.087361 2.157213 2.846155 4.212741 46 H 6.182670 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163571 1.088366 48 H 5.818013 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828304 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467167 7.875497 11.878827 8.740176 29 C 6.522820 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047372 31 C 4.499866 6.781643 6.560178 11.427217 7.714893 32 H 7.058358 8.499358 7.730633 10.101952 8.036103 33 H 5.474571 7.183819 7.018303 11.441233 8.011363 34 H 2.471885 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032374 2.676903 4.580454 2.144324 41 H 4.848317 7.103296 6.269616 9.803106 6.921682 42 H 7.580029 9.971269 9.580133 13.922534 10.586927 43 H 6.474262 8.684000 8.601408 13.555838 9.809053 44 H 3.044831 4.662684 4.599768 9.536054 5.744250 45 H 2.631278 3.929385 3.454796 7.854753 4.314306 46 H 2.745179 4.782773 4.140801 8.473216 5.014658 47 H 2.699150 4.526645 4.395811 9.381810 5.560741 48 H 3.427843 5.713702 5.375103 10.150660 6.475181 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015677 9.054215 9.000452 7.886269 6.675569 27 C 8.707197 9.619740 9.370682 8.140695 7.048272 28 C 10.084171 11.001244 10.734294 9.485973 8.414383 29 C 10.820555 11.834400 11.695286 10.506545 9.357648 30 C 10.279458 11.387151 11.408389 10.317628 9.086624 31 C 8.923403 10.050460 10.127072 9.085928 7.826822 32 H 8.961998 9.525624 9.241086 8.344327 7.703712 33 H 8.978484 10.028897 10.215419 9.381242 8.253469 34 H 5.150192 6.028440 5.845085 4.704526 3.519375 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910033 4.235250 5.267264 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287243 9.088101 8.706870 7.420462 6.425485 42 H 11.895136 12.900328 12.735462 11.527314 10.398111 43 H 10.990087 12.147999 12.254041 11.213263 9.952421 44 H 6.707661 7.877594 8.207125 7.446373 6.198517 45 H 5.309638 6.355458 6.568330 5.797379 4.631552 46 H 6.363200 7.338810 7.212726 6.061521 4.841825 47 H 6.749455 7.894712 8.044372 7.084359 5.783811 48 H 7.780929 8.868503 8.852828 7.736648 6.467100 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140943 5.140099 5.716522 6.264100 6.259505 33 H 3.391220 4.303539 4.732800 4.444673 3.555389 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529092 9.938332 9.113070 37 H 8.325907 9.154331 10.513644 11.135360 10.472038 38 H 10.034672 10.647026 12.029429 12.830505 12.335107 39 H 8.102661 8.174853 9.471865 10.586608 10.537723 40 H 5.847109 6.099537 7.447742 8.446294 8.271491 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175522 5.236265 4.262827 45 H 3.443815 4.433351 5.668928 6.124806 5.451844 46 H 3.360045 3.611984 4.716920 5.485408 5.324401 47 H 3.996065 4.611342 5.522889 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215039 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720910 0.000000 33 H 2.930152 4.152623 0.000000 34 H 4.416303 5.385353 5.244203 0.000000 35 H 2.803854 7.005379 4.399699 3.489750 0.000000 36 H 7.763250 9.346559 8.018280 5.252160 5.199632 37 H 9.097924 9.409932 9.050675 5.697542 6.828509 38 H 10.983885 10.346198 10.833153 7.058330 8.936544 39 H 9.378733 8.349607 9.753917 4.965057 8.038297 40 H 7.068437 7.169769 7.725656 2.692916 5.585118 41 H 3.358287 5.065714 5.002551 3.154103 4.414042 42 H 3.376724 6.948054 5.218402 6.904250 5.946839 43 H 2.129348 6.938495 3.783362 6.532513 4.530009 44 H 2.971431 5.153166 2.542285 3.533472 2.451455 45 H 4.131067 4.681271 3.705983 2.394658 3.255365 46 H 4.353231 7.438344 6.390450 2.554059 3.054014 47 H 4.500981 8.580166 6.691439 3.838818 2.508829 48 H 3.199625 7.596598 5.773595 3.653533 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264137 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768317 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845195 10.139091 7.350625 5.424776 42 H 10.993529 12.213379 13.901202 11.568680 9.467826 43 H 9.609602 11.098064 13.062259 11.487136 9.183543 44 H 5.522796 6.718533 8.684806 7.984343 5.778376 45 H 4.826119 5.501563 7.205786 6.319652 4.273402 46 H 5.800380 6.802815 8.359032 6.286911 3.970203 47 H 5.429797 6.937245 8.818641 7.498717 5.131855 48 H 6.718276 8.072713 9.857309 7.990367 5.624813 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714974 0.000000 45 H 4.478129 7.181692 6.118547 1.767179 0.000000 46 H 3.372015 6.437116 6.187964 4.651478 4.331315 47 H 4.720722 6.816601 6.074781 4.767088 4.906081 48 H 3.316141 5.104182 4.705444 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973286573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574780420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000012 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1338 257. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000256 0.000005388 0.000002068 2 9 0.000002814 0.000004146 0.000001907 3 9 -0.000002496 -0.000002221 -0.000001219 4 8 -0.000001087 -0.000001279 -0.000000503 5 7 0.000004335 -0.000001403 0.000000177 6 7 0.000004311 -0.000003468 -0.000000654 7 7 0.000007239 -0.000002962 -0.000000081 8 7 -0.000001355 0.000001203 0.000000101 9 7 -0.000003629 -0.000007186 -0.000003280 10 6 0.000005968 -0.000004336 -0.000001098 11 6 0.000006290 -0.000000892 0.000000494 12 6 0.000003039 0.000000526 0.000000580 13 6 0.000000314 0.000000963 0.000000257 14 6 -0.000001054 0.000003040 0.000001098 15 6 -0.000003855 0.000003276 0.000000748 16 6 -0.000001063 0.000003028 0.000000882 17 6 -0.000000297 0.000003826 0.000001401 18 6 -0.000001251 0.000001541 0.000000692 19 6 -0.000002938 -0.000005887 -0.000002374 20 6 -0.000001601 -0.000000265 -0.000000301 21 6 -0.000000851 -0.000000135 -0.000000137 22 6 -0.000001448 -0.000001824 -0.000000915 23 6 -0.000002760 -0.000003809 -0.000001856 24 6 -0.000003363 -0.000004102 -0.000002088 25 6 -0.000002782 -0.000002327 -0.000001254 26 6 0.000000086 0.000000949 0.000000274 27 6 -0.000001245 -0.000000746 -0.000000334 28 6 -0.000001242 -0.000000622 -0.000000414 29 6 -0.000000022 0.000001131 0.000000373 30 6 0.000001329 0.000002659 0.000001333 31 6 0.000001573 0.000002427 0.000001135 32 1 0.000006257 -0.000006391 -0.000001578 33 1 0.000006519 0.000000869 0.000001165 34 1 -0.000001218 -0.000001113 -0.000000648 35 1 -0.000000073 0.000004542 0.000001733 36 1 0.000000116 0.000004571 0.000001729 37 1 0.000000101 0.000001456 0.000000549 38 1 -0.000000808 -0.000001730 -0.000000764 39 1 -0.000004262 -0.000005670 -0.000002699 40 1 -0.000003391 -0.000002454 -0.000001394 41 1 -0.000002128 -0.000002102 -0.000001084 42 1 -0.000000079 0.000001116 0.000000403 43 1 0.000002367 0.000004066 0.000001837 44 1 0.000003956 0.000002218 0.000001370 45 1 0.000002993 0.000000059 0.000000394 46 1 -0.000004816 0.000001714 0.000000005 47 1 -0.000004745 0.000004835 0.000001198 48 1 -0.000004002 0.000003377 0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007239 RMS 0.000002683 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 0.000000059 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 93 DE= 5.82D-11 DEPred=-1.15D-11 R=-5.07D+00 Trust test=-5.07D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00231 0.00287 0.00354 0.00689 Eigenvalues --- 0.00843 0.01134 0.01372 0.01690 0.01772 Eigenvalues --- 0.01826 0.01895 0.01962 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02237 0.02242 Eigenvalues --- 0.02252 0.02257 0.02275 0.02282 0.02293 Eigenvalues --- 0.02305 0.02312 0.02319 0.02330 0.02555 Eigenvalues --- 0.02597 0.02699 0.03479 0.03842 0.04747 Eigenvalues --- 0.04843 0.04984 0.05381 0.05451 0.05592 Eigenvalues --- 0.05697 0.05917 0.06007 0.06527 0.06953 Eigenvalues --- 0.07565 0.08262 0.08476 0.09613 0.12757 Eigenvalues --- 0.14789 0.15539 0.15833 0.15899 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16014 Eigenvalues --- 0.16022 0.16082 0.16166 0.16615 0.17189 Eigenvalues --- 0.19215 0.19464 0.20900 0.22049 0.22262 Eigenvalues --- 0.22866 0.22899 0.23180 0.23656 0.24053 Eigenvalues --- 0.24357 0.24662 0.24896 0.24995 0.25048 Eigenvalues --- 0.25284 0.25627 0.25821 0.26524 0.26706 Eigenvalues --- 0.29505 0.29998 0.30545 0.31245 0.32562 Eigenvalues --- 0.33766 0.34200 0.34852 0.34956 0.34999 Eigenvalues --- 0.35063 0.35123 0.35370 0.35846 0.35950 Eigenvalues --- 0.35988 0.36006 0.36046 0.36057 0.36181 Eigenvalues --- 0.36406 0.36494 0.36649 0.37237 0.38543 Eigenvalues --- 0.39301 0.40426 0.41709 0.42442 0.42934 Eigenvalues --- 0.43241 0.43903 0.46107 0.46271 0.46864 Eigenvalues --- 0.47042 0.47330 0.47628 0.48086 0.48352 Eigenvalues --- 0.48841 0.49437 0.50654 0.52248 0.52829 Eigenvalues --- 0.53500 0.53744 0.54607 0.55825 0.60190 Eigenvalues --- 0.63543 0.67521 1.29220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.16783952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20904166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98932 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13299 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 0.00001 0.00001 -3.12075 D5 1.24163 -0.00000 0.00000 0.00001 0.00001 1.24163 D6 -0.85336 0.00000 0.00000 0.00001 0.00001 -0.85335 D7 -2.93646 -0.00000 0.00000 0.00001 0.00001 -2.93645 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D11 -3.13736 0.00000 0.00000 -0.00000 -0.00000 -3.13737 D12 -3.07208 -0.00000 0.00000 -0.00000 -0.00000 -3.07208 D13 0.08193 -0.00000 0.00000 -0.00000 -0.00000 0.08193 D14 -1.34927 -0.00000 0.00000 -0.00002 -0.00002 -1.34929 D15 2.79537 -0.00000 0.00000 -0.00002 -0.00002 2.79535 D16 0.74828 -0.00000 0.00000 -0.00002 -0.00002 0.74826 D17 1.70619 -0.00000 0.00000 -0.00002 -0.00002 1.70617 D18 -0.43236 -0.00000 0.00000 -0.00002 -0.00002 -0.43238 D19 -2.47945 -0.00000 0.00000 -0.00002 -0.00002 -2.47946 D20 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00284 D21 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D24 0.00591 0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D26 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D27 -3.13873 -0.00000 0.00000 -0.00001 -0.00001 -3.13874 D28 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D29 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3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.677279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902428 8.102901 6.706429 2 9 0 -1.699290 11.030174 3.033302 3 9 0 2.320465 9.171580 -0.074970 4 8 0 1.177590 8.315617 4.491154 5 7 0 1.079811 11.286299 4.981166 6 7 0 2.364974 11.070309 5.328402 7 7 0 2.159956 13.024006 4.212456 8 7 0 -0.480228 7.326208 6.511734 9 7 0 3.576356 4.014557 12.029165 10 6 0 2.968567 12.139630 4.846992 11 6 0 0.978585 12.447418 4.314603 12 6 0 0.046867 10.313648 5.240526 13 6 0 0.063547 9.133607 4.239016 14 6 0 -1.257821 8.318807 4.395541 15 6 0 -1.261696 7.089054 3.486859 16 6 0 -1.427501 7.895017 5.823998 17 6 0 -2.170430 7.374872 8.072041 18 6 0 -0.877053 7.027936 7.795431 19 6 0 2.820363 4.524919 11.313505 20 6 0 0.069209 6.385527 8.712601 21 6 0 -0.208745 6.272202 10.078880 22 6 0 0.686854 5.661187 10.934433 23 6 0 1.889662 5.153209 10.432855 24 6 0 2.180718 5.263742 9.070515 25 6 0 1.275219 5.874496 8.223231 26 6 0 0.192240 9.629928 2.811446 27 6 0 1.221035 9.172614 1.994440 28 6 0 1.316995 9.629094 0.693071 29 6 0 0.422680 10.534036 0.153055 30 6 0 -0.605852 11.000339 0.960007 31 6 0 -0.699053 10.542210 2.258817 32 1 0 4.029036 12.289139 4.964846 33 1 0 0.039455 12.822853 3.943736 34 1 0 0.993774 7.855479 5.327946 35 1 0 -2.085063 8.974354 4.124935 36 1 0 -2.727301 7.232128 8.981721 37 1 0 -1.126424 6.675173 10.482858 38 1 0 0.465456 5.580215 11.988548 39 1 0 3.109606 4.870236 8.684097 40 1 0 1.494017 5.954878 7.169039 41 1 0 1.937986 8.466360 2.381143 42 1 0 0.532970 10.865636 -0.868446 43 1 0 -1.330835 11.713232 0.596386 44 1 0 -0.907617 10.831379 5.208776 45 1 0 0.198745 9.920691 6.242960 46 1 0 -0.410893 6.452181 3.721444 47 1 0 -2.176916 6.517072 3.627392 48 1 0 -1.196948 7.386867 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848539 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647498 4.215518 4.784174 0.000000 5 N 5.382265 3.403406 5.619232 3.012411 0.000000 6 N 6.200805 4.667691 5.727441 3.114352 1.348655 7 N 7.487650 4.501061 5.766192 4.817846 2.185693 8 N 2.551119 5.225416 7.391479 2.794644 4.523128 9 N 9.328489 12.568885 13.216740 9.004155 10.430017 10 C 7.363509 5.129255 5.784036 4.237604 2.076915 11 C 6.297453 3.289579 5.639159 4.140356 1.342665 12 C 3.966687 2.904189 5.893053 2.414999 1.442322 13 C 3.993430 2.856275 4.868840 1.404910 2.493523 14 C 2.844565 3.066284 5.789371 2.437289 3.822759 15 C 3.753068 3.991194 5.464011 2.909155 5.033137 16 C 1.731274 4.206075 7.104554 2.956328 4.300904 17 C 1.711941 6.242763 9.474707 4.991692 5.951204 18 C 2.538428 6.274699 8.761423 4.098527 5.466539 19 C 8.171746 11.458942 12.310106 7.975749 9.425725 20 C 3.975515 7.546839 9.489555 4.772251 6.241995 21 C 4.688370 8.631349 10.858359 6.109022 7.265551 22 C 6.059779 9.846196 11.670411 6.985890 8.199859 23 C 6.749152 10.108050 11.258210 6.768433 8.245700 24 C 6.283955 9.206201 9.946387 5.593814 7.362470 25 C 4.971841 7.897093 8.990185 4.460605 6.311639 26 C 5.203813 2.363852 3.615359 2.349413 2.870371 27 C 6.352171 3.613594 2.343332 2.640059 3.661713 28 C 7.502883 4.066654 1.343935 4.021205 4.603296 29 C 7.740378 3.611749 2.347312 4.930554 4.930352 30 C 6.833065 2.344152 3.602620 4.780941 4.369548 31 C 5.530492 1.355880 4.054957 3.669172 3.336046 32 H 8.282686 6.174915 6.167506 4.913655 3.115106 33 H 6.210080 2.658161 5.889380 4.680832 2.125935 34 H 4.140268 4.753596 5.716969 0.972490 3.449375 35 H 2.844578 2.359424 6.089892 3.348575 4.011813 36 H 2.442513 7.132016 10.548226 6.048745 6.850901 37 H 4.410671 8.648127 11.383357 6.625712 7.509898 38 H 6.753323 10.704420 12.722713 8.012520 9.057606 39 H 7.106746 9.643745 9.790075 5.760565 7.680992 40 H 4.914950 7.284241 7.969056 3.583892 5.777751 41 H 6.501523 4.497581 2.583818 2.247904 3.930476 42 H 8.764325 4.498188 2.587387 5.970213 5.890157 43 H 7.268908 2.557516 4.499190 5.745015 5.021930 44 H 3.696867 2.323565 6.410415 3.345464 2.051494 45 H 3.624422 3.890423 6.706646 2.569674 2.057495 46 H 4.224069 4.805364 5.410010 2.566735 5.213232 47 H 3.538600 4.577025 6.401589 3.903020 5.931652 48 H 4.648415 3.725026 4.678880 3.271168 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849097 6.687463 0.000000 9 N 9.805677 12.011549 7.606901 0.000000 10 C 1.318912 1.355953 6.150983 10.861391 0.000000 11 C 2.201429 1.318531 5.760409 11.720751 2.082834 12 C 2.440057 3.587216 3.289163 9.910673 3.467768 13 C 3.199084 4.419371 2.954256 9.961471 4.224328 14 C 4.643881 5.818386 2.463367 10.008399 5.715317 15 C 5.691608 6.888966 3.133178 10.287384 6.727065 16 C 4.971012 6.463238 1.301480 8.865700 6.188432 17 C 6.461709 8.096996 2.300805 7.744423 7.714476 18 C 5.739141 7.616691 1.376340 6.843815 7.043542 19 C 8.880932 11.094842 6.465147 1.159381 9.991074 20 C 6.218563 8.288060 2.455723 5.377841 7.513915 21 C 7.225849 9.252704 3.729499 4.819497 8.479072 22 C 7.968831 10.078001 4.867714 3.501293 9.177874 23 C 7.829012 10.035730 5.070847 2.586439 9.009771 24 C 6.910396 9.155483 4.228683 3.501697 8.107816 25 C 6.046823 8.245276 2.849260 4.820761 7.315621 26 C 3.623608 4.165874 4.410382 11.311541 4.260287 27 C 4.003142 4.542509 5.168120 11.526005 4.471477 28 C 4.966050 4.962064 6.510771 12.850477 5.126942 29 C 5.553765 5.069202 7.179011 13.910113 5.576066 30 C 5.283330 4.724759 6.658581 13.741116 5.402139 31 C 4.369153 4.260275 5.336464 12.503961 4.764644 32 H 2.094475 2.144663 6.881643 10.889363 1.077422 33 H 3.224400 2.146905 6.089154 12.468757 3.140440 34 H 3.495042 5.414608 1.963203 8.144245 4.741843 35 H 5.064009 5.867498 3.314919 10.914581 6.006623 36 H 7.349125 8.954163 3.340512 7.705567 8.580354 37 H 7.620728 9.509255 4.075689 5.620149 8.853938 38 H 8.837807 10.897200 5.825659 3.482905 10.014655 39 H 7.089151 9.347801 4.861879 3.484181 8.221153 40 H 5.505828 7.691387 2.492035 5.632211 6.768852 41 H 3.955908 4.916820 4.920314 10.751145 4.542623 42 H 6.465219 5.755103 8.247496 14.918038 6.342037 43 H 6.038571 5.194200 7.413559 14.630740 6.060885 44 H 3.283481 3.900035 3.763852 10.634508 4.106971 45 H 2.617362 4.195219 2.695290 8.931453 3.813703 46 H 5.622709 7.073842 2.924799 9.531967 6.710789 47 H 6.652380 7.841617 3.442801 10.485824 7.718587 48 H 5.881076 6.795667 4.132928 11.228222 6.762015 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866522 3.896882 2.549943 1.529056 0.000000 16 C 5.365806 2.892053 2.503896 1.499626 2.477758 17 C 7.054456 4.644381 4.772408 3.903911 4.683095 18 C 6.703009 4.263456 4.238710 3.656581 4.326139 19 C 10.730459 8.836443 8.881916 8.881632 9.192082 20 C 7.544261 5.242703 5.250232 4.912799 5.438257 21 C 8.530529 6.309381 6.508901 6.131027 6.725377 22 C 9.484734 7.380755 7.568012 7.321326 7.829560 23 C 9.563919 7.548927 7.585638 7.508450 7.869270 24 C 8.698793 6.687576 6.542297 6.558380 6.808758 25 C 7.653016 5.487389 5.288092 5.200207 5.508566 26 C 3.288779 2.527655 1.516856 2.516162 3.004355 27 C 4.020731 3.635617 2.525752 3.555137 3.568262 28 C 4.601408 4.770868 3.793463 4.696254 4.572384 29 C 4.613951 5.106091 4.334196 5.072475 5.081266 30 C 3.982185 4.384112 3.832060 4.406651 4.702474 31 C 3.266580 3.082081 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119503 6.636151 7.564204 33 H 1.077247 2.824506 3.701122 4.708872 5.897303 34 H 4.702446 2.635692 1.919558 2.480672 3.010674 35 H 4.635093 2.753793 2.157522 1.089632 2.153933 36 H 7.919270 5.584649 5.822174 4.936932 5.688759 37 H 8.706161 6.488232 6.815093 6.306681 7.009536 38 H 10.310732 8.253266 8.534833 8.253686 8.805587 39 H 9.002633 7.132271 6.871212 7.025580 7.144419 40 H 7.111016 4.981192 4.553636 4.566516 4.736957 41 H 4.528525 3.894211 2.722211 3.780575 3.654797 42 H 5.437335 6.153092 5.413544 6.115785 6.037556 43 H 4.438197 5.042315 4.676272 5.095197 5.453681 44 H 2.639865 1.086321 2.183122 2.664022 4.134654 45 H 3.272775 1.087361 2.157213 2.846151 4.212737 46 H 6.182665 4.174695 2.771826 2.157773 1.088348 47 H 6.752663 4.686299 3.498574 2.163571 1.088366 48 H 5.818009 4.236220 2.805291 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530830 1.466050 4.218461 0.000000 21 C 4.714119 3.015210 2.496379 3.708475 1.398863 22 C 5.964648 4.392502 3.763926 2.446766 2.417165 23 C 6.305763 5.195534 4.257384 1.427059 2.791403 24 C 5.521116 4.938249 3.753422 2.446632 2.417638 25 C 4.140473 3.761181 2.479054 3.709262 1.398247 26 C 3.835224 6.192038 5.723098 10.259295 6.735347 27 C 4.828303 7.188264 6.530935 10.535838 7.363983 28 C 6.071712 8.467162 7.875492 11.878818 8.740169 29 C 6.522820 8.911501 8.508110 12.900155 9.518450 30 C 5.828940 8.134675 7.910534 12.683254 9.047371 31 C 4.499864 6.781633 6.560174 11.427223 7.714892 32 H 7.058346 8.499297 7.730600 10.101954 8.036078 33 H 5.474570 7.183800 7.018304 11.441270 8.011375 34 H 2.471882 4.215830 3.205199 7.089144 3.804138 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478523 1.076104 2.207351 6.598695 2.934216 37 H 4.825313 2.718744 2.721928 4.570633 2.155746 38 H 6.851516 5.050517 4.634702 2.667381 3.396670 39 H 6.157500 5.875934 4.619399 2.667712 3.397195 40 H 3.756134 4.032365 2.676900 4.580456 2.144323 41 H 4.848317 7.103291 6.269610 9.803093 6.921673 42 H 7.580029 9.971264 9.580129 13.922528 10.586922 43 H 6.474260 8.683991 8.601404 13.555845 9.809053 44 H 3.044832 4.662662 4.599771 9.536088 5.744265 45 H 2.631266 3.929341 3.454785 7.854786 4.314313 46 H 2.745177 4.782784 4.140793 8.473178 5.014638 47 H 2.699154 4.526673 4.395813 9.381780 5.560731 48 H 3.427843 5.713715 5.375099 10.150630 6.475168 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782683 2.421525 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015653 9.054195 9.000451 7.886289 6.675591 27 C 8.707171 9.619716 9.370674 8.140707 7.048287 28 C 10.084146 11.001220 10.734285 9.485983 8.414395 29 C 10.820532 11.834379 11.695282 10.506558 9.357663 30 C 10.279437 11.387133 11.408391 10.317648 9.086645 31 C 8.923382 10.050443 10.127076 9.085951 7.826846 32 H 8.961901 9.525539 9.241079 8.344399 7.703780 33 H 8.978453 10.028880 10.215448 9.381312 8.253536 34 H 5.150164 6.028417 5.845081 4.704546 3.519400 35 H 6.802327 8.064109 8.377914 7.511610 6.139759 36 H 2.910041 4.235255 5.267261 5.288769 4.294023 37 H 1.080610 2.126043 3.378704 3.863164 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862950 3.399903 2.150928 1.080277 2.141475 40 H 3.386336 3.862119 3.384037 2.136548 1.079655 41 H 8.287215 9.088074 8.706858 7.420470 6.425496 42 H 11.895114 12.900307 12.735456 11.527326 10.398125 43 H 10.990068 12.147984 12.254045 11.213286 9.952443 44 H 6.707639 7.877586 8.207154 7.446436 6.198580 45 H 5.309596 6.355434 6.568357 5.797453 4.631627 46 H 6.363195 7.338796 7.212692 6.061468 4.841774 47 H 6.749471 7.894717 8.044346 7.084306 5.783759 48 H 7.780927 8.868493 8.852802 7.736608 6.467063 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140966 5.140127 5.716560 6.264145 6.259547 33 H 3.391194 4.303502 4.732760 4.444637 3.555364 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709454 3.938096 4.876512 4.949465 4.038496 36 H 7.235016 8.256933 9.529087 9.938325 9.113060 37 H 8.325864 9.154290 10.513604 11.135320 10.471998 38 H 10.034641 10.646992 12.029395 12.830474 12.335079 39 H 8.102698 8.174881 9.471889 10.586637 10.537759 40 H 5.847155 6.099575 7.447775 8.446329 8.271530 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196977 5.175517 5.236260 4.262822 45 H 3.443816 4.433353 5.668930 6.124808 5.451844 46 H 3.360050 3.611992 4.716928 5.485415 5.324405 47 H 3.996066 4.611346 5.522892 5.913113 5.448199 48 H 2.664160 3.039036 3.795499 4.215041 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720942 0.000000 33 H 2.930133 4.152623 0.000000 34 H 4.416303 5.385350 5.244194 0.000000 35 H 2.803853 7.005388 4.399699 3.489750 0.000000 36 H 7.763238 9.346483 8.018257 5.252146 5.199634 37 H 9.097882 9.409774 9.050600 5.697497 6.828500 38 H 10.983858 10.346070 10.833111 7.058297 8.936539 39 H 9.378773 8.349749 9.754023 4.965095 8.038304 40 H 7.068482 7.169913 7.725763 2.692981 5.585125 41 H 3.358286 5.065733 5.002514 3.154102 4.414045 42 H 3.376724 6.948103 5.218367 6.904250 5.946840 43 H 2.129348 6.938540 3.783346 6.532513 4.530008 44 H 2.971427 5.153165 2.542291 3.533479 2.451455 45 H 4.131067 4.681266 3.705988 2.394666 3.255359 46 H 4.353234 7.438353 6.390437 2.554053 3.054014 47 H 4.500979 8.580174 6.691431 3.838814 2.508828 48 H 3.199625 7.596614 5.773579 3.653526 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264160 0.000000 38 H 4.686525 2.449513 0.000000 39 H 6.303697 4.943408 4.291269 0.000000 40 H 4.768303 4.285666 4.942265 2.466167 0.000000 41 H 8.176543 8.845153 10.139053 7.350648 5.424813 42 H 10.993523 12.213340 13.901170 11.568706 9.467857 43 H 9.609592 11.098025 13.062232 11.487175 9.183583 44 H 5.522768 6.718472 8.684777 7.984432 5.778472 45 H 4.826068 5.501473 7.205738 6.319760 4.273527 46 H 5.800395 6.802825 8.359027 6.286843 3.970127 47 H 5.429832 6.937287 8.818660 7.498644 5.131771 48 H 6.718294 8.072722 9.857306 7.990315 5.624761 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245727 4.714968 0.000000 45 H 4.478132 7.181694 6.118547 1.767179 0.000000 46 H 3.372025 6.437123 6.187967 4.651480 4.331312 47 H 4.720728 6.816601 6.074778 4.767090 4.906076 48 H 3.316143 5.104185 4.705444 4.427652 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5975537447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5577031289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000015 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2724 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2750 392. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 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 -0.000000062 0.000005408 0.000002086 2 9 0.000002790 0.000004177 0.000001938 3 9 -0.000002547 -0.000002221 -0.000001166 4 8 -0.000000753 -0.000001200 -0.000000710 5 7 0.000004810 -0.000000980 0.000000141 6 7 0.000004525 -0.000003651 -0.000000789 7 7 0.000006986 -0.000002885 -0.000000180 8 7 -0.000001470 0.000001183 0.000000326 9 7 -0.000003601 -0.000007219 -0.000003236 10 6 0.000005856 -0.000004596 -0.000000788 11 6 0.000005955 -0.000001016 0.000000334 12 6 0.000002950 0.000000564 0.000000636 13 6 0.000000024 0.000000590 0.000000372 14 6 -0.000000951 0.000003171 0.000000965 15 6 -0.000003895 0.000003292 0.000000738 16 6 -0.000000716 0.000002912 0.000001298 17 6 -0.000000346 0.000003793 0.000001375 18 6 -0.000000905 0.000001656 0.000000260 19 6 -0.000003074 -0.000005734 -0.000002532 20 6 -0.000001577 -0.000000319 -0.000000348 21 6 -0.000000953 -0.000000097 -0.000000183 22 6 -0.000001515 -0.000001886 -0.000000872 23 6 -0.000002543 -0.000003941 -0.000001861 24 6 -0.000003312 -0.000004036 -0.000002040 25 6 -0.000002847 -0.000002258 -0.000001264 26 6 0.000000344 0.000000745 0.000000446 27 6 -0.000001014 -0.000000836 -0.000000531 28 6 -0.000001339 -0.000000559 -0.000000353 29 6 0.000000133 0.000000997 0.000000390 30 6 0.000001380 0.000002745 0.000001110 31 6 0.000001162 0.000002757 0.000001117 32 1 0.000006336 -0.000006392 -0.000001594 33 1 0.000006595 0.000000949 0.000001237 34 1 -0.000001374 -0.000001191 -0.000000533 35 1 -0.000000119 0.000004585 0.000001691 36 1 0.000000030 0.000004603 0.000001765 37 1 0.000000097 0.000001325 0.000000552 38 1 -0.000000864 -0.000001771 -0.000000725 39 1 -0.000004264 -0.000005607 -0.000002697 40 1 -0.000003350 -0.000002428 -0.000001321 41 1 -0.000002194 -0.000002089 -0.000001083 42 1 -0.000000108 0.000001122 0.000000428 43 1 0.000002379 0.000004054 0.000001864 44 1 0.000003836 0.000002278 0.000001368 45 1 0.000003009 0.000000037 0.000000414 46 1 -0.000004762 0.000001717 0.000000035 47 1 -0.000004730 0.000004861 0.000001215 48 1 -0.000004012 0.000003390 0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007219 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000072 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 94 DE= 3.64D-12 DEPred=-3.68D-11 R=-9.89D-02 Trust test=-9.89D-02 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00232 0.00316 0.00349 0.00686 Eigenvalues --- 0.00850 0.01142 0.01388 0.01689 0.01775 Eigenvalues --- 0.01826 0.01901 0.01962 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02253 0.02257 0.02275 0.02282 0.02294 Eigenvalues --- 0.02307 0.02312 0.02320 0.02331 0.02574 Eigenvalues --- 0.02596 0.02700 0.03480 0.03866 0.04752 Eigenvalues --- 0.04847 0.04976 0.05384 0.05459 0.05592 Eigenvalues --- 0.05698 0.05935 0.06018 0.06540 0.07001 Eigenvalues --- 0.07579 0.08310 0.08502 0.09614 0.12770 Eigenvalues --- 0.14827 0.15562 0.15863 0.15898 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16018 Eigenvalues --- 0.16022 0.16084 0.16167 0.16640 0.17192 Eigenvalues --- 0.19201 0.19478 0.20932 0.22048 0.22260 Eigenvalues --- 0.22875 0.22900 0.23161 0.23669 0.24045 Eigenvalues --- 0.24350 0.24662 0.24897 0.24997 0.25036 Eigenvalues --- 0.25270 0.25628 0.25839 0.26569 0.26695 Eigenvalues --- 0.29552 0.30000 0.30611 0.31287 0.32579 Eigenvalues --- 0.33784 0.34210 0.34873 0.34962 0.35004 Eigenvalues --- 0.35073 0.35130 0.35374 0.35849 0.35950 Eigenvalues --- 0.35988 0.36006 0.36048 0.36059 0.36186 Eigenvalues --- 0.36406 0.36495 0.36659 0.37235 0.38528 Eigenvalues --- 0.39317 0.40444 0.41688 0.42443 0.42925 Eigenvalues --- 0.43285 0.43948 0.46103 0.46263 0.46883 Eigenvalues --- 0.47111 0.47333 0.47637 0.48084 0.48350 Eigenvalues --- 0.48840 0.49458 0.50740 0.52269 0.52887 Eigenvalues --- 0.53561 0.53750 0.54596 0.55799 0.60204 Eigenvalues --- 0.63564 0.67422 1.29243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.07195796D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49573 0.50427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 -0.00000 0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 0.00000 2.61223 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.861106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902437 8.102885 6.706426 2 9 0 -1.699281 11.030187 3.033311 3 9 0 2.320447 9.171564 -0.074980 4 8 0 1.177587 8.315609 4.491149 5 7 0 1.079826 11.286292 4.981162 6 7 0 2.364991 11.070293 5.328387 7 7 0 2.159976 13.023994 4.212447 8 7 0 -0.480229 7.326216 6.511738 9 7 0 3.576363 4.014583 12.029175 10 6 0 2.968586 12.139612 4.846975 11 6 0 0.978603 12.447413 4.314603 12 6 0 0.046878 10.313646 5.240528 13 6 0 0.063547 9.133606 4.239016 14 6 0 -1.257825 8.318814 4.395545 15 6 0 -1.261711 7.089063 3.486860 16 6 0 -1.427503 7.895020 5.824001 17 6 0 -2.170439 7.374854 8.072036 18 6 0 -0.877057 7.027932 7.795431 19 6 0 2.820368 4.524939 11.313513 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208772 6.272155 10.078873 22 6 0 0.686829 5.661147 10.934428 23 6 0 1.889664 5.153222 10.432862 24 6 0 2.180744 5.263801 9.070530 25 6 0 1.275242 5.874547 8.223244 26 6 0 0.192238 9.629927 2.811446 27 6 0 1.221026 9.172606 1.994435 28 6 0 1.316983 9.629086 0.693066 29 6 0 0.422673 10.534035 0.153055 30 6 0 -0.605852 11.000346 0.960011 31 6 0 -0.699051 10.542216 2.258821 32 1 0 4.029058 12.289114 4.964821 33 1 0 0.039471 12.822856 3.943745 34 1 0 0.993771 7.855473 5.327942 35 1 0 -2.085064 8.974366 4.124943 36 1 0 -2.727314 7.232103 8.981713 37 1 0 -1.126473 6.675083 10.482844 38 1 0 0.465412 5.580138 11.988536 39 1 0 3.109653 4.870336 8.684121 40 1 0 1.494061 5.954964 7.169059 41 1 0 1.937972 8.466346 2.381134 42 1 0 0.532961 10.865635 -0.868447 43 1 0 -1.330831 11.713244 0.596393 44 1 0 -0.907603 10.831383 5.208784 45 1 0 0.198760 9.920688 6.242959 46 1 0 -0.410910 6.452186 3.721438 47 1 0 -2.176933 6.517084 3.627398 48 1 0 -1.196968 7.386877 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647504 4.215518 4.784174 0.000000 5 N 5.382289 3.403403 5.619233 3.012412 0.000000 6 N 6.200830 4.667686 5.727436 3.114350 1.348655 7 N 7.487674 4.501055 5.766194 4.817847 2.185693 8 N 2.551119 5.225414 7.391479 2.794644 4.523123 9 N 9.328490 12.568879 13.216745 9.004155 10.430002 10 C 7.363534 5.129249 5.784032 4.237604 2.076915 11 C 6.297476 3.289574 5.639163 4.140357 1.342665 12 C 3.966709 2.904189 5.893054 2.414999 1.442322 13 C 3.993439 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753055 3.991195 5.464007 2.909156 5.033137 16 C 1.731274 4.206078 7.104553 2.956329 4.300907 17 C 1.711941 6.242772 9.474708 4.991698 5.951225 18 C 2.538429 6.274703 8.761425 4.098531 5.466547 19 C 8.171747 11.458937 12.310111 7.975749 9.425713 20 C 3.975516 7.546839 9.489558 4.772254 6.241996 21 C 4.688369 8.631364 10.858372 6.109039 7.265584 22 C 6.059778 9.846206 11.670424 6.985905 8.199883 23 C 6.749153 10.108047 11.258214 6.768434 8.245691 24 C 6.283957 9.206184 9.946380 5.593800 7.362429 25 C 4.971843 7.897077 8.990177 4.460589 6.311597 26 C 5.203819 2.363852 3.615359 2.349413 2.870370 27 C 6.352173 3.613594 2.343332 2.640059 3.661713 28 C 7.502885 4.066654 1.343935 4.021204 4.603296 29 C 7.740382 3.611749 2.347312 4.930554 4.930351 30 C 6.833071 2.344152 3.602621 4.780941 4.369546 31 C 5.530500 1.355880 4.054957 3.669173 3.336044 32 H 8.282712 6.174908 6.167500 4.913653 3.115106 33 H 6.210101 2.658159 5.889391 4.680836 2.125935 34 H 4.140273 4.753596 5.716969 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132026 10.548227 6.048753 6.850926 37 H 4.410669 8.648156 11.383379 6.625740 7.509961 38 H 6.753321 10.704438 12.722732 8.012541 9.057648 39 H 7.106749 9.643717 9.790059 5.760539 7.680925 40 H 4.914955 7.284212 7.969036 3.583854 5.777676 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764328 4.498188 2.587387 5.970213 5.890156 43 H 7.268916 2.557516 4.499190 5.745015 5.021927 44 H 3.696890 2.323567 6.410418 3.345464 2.051494 45 H 3.624449 3.890424 6.706646 2.569673 2.057495 46 H 4.224058 4.805363 5.410001 2.566734 5.213231 47 H 3.538578 4.577028 6.401585 3.903019 5.931652 48 H 4.648403 3.725026 4.678878 3.271171 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849094 6.687459 0.000000 9 N 9.805663 12.011531 7.606902 0.000000 10 C 1.318912 1.355953 6.150979 10.861376 0.000000 11 C 2.201429 1.318532 5.760404 11.720734 2.082834 12 C 2.440057 3.587216 3.289158 9.910661 3.467768 13 C 3.199082 4.419371 2.954255 9.961469 4.224327 14 C 4.643880 5.818385 2.463368 10.008401 5.715315 15 C 5.691606 6.888964 3.133185 10.287397 6.727063 16 C 4.971016 6.463241 1.301480 8.865701 6.188436 17 C 6.461733 8.097018 2.300805 7.744424 7.714500 18 C 5.739152 7.616699 1.376340 6.843816 7.043553 19 C 8.880921 11.094827 6.465148 1.159381 9.991062 20 C 6.218567 8.288062 2.455724 5.377841 7.513919 21 C 7.225890 9.252743 3.729502 4.819498 8.479116 22 C 7.968863 10.078031 4.867716 3.501293 9.177908 23 C 7.829005 10.035720 5.070848 2.586439 9.009764 24 C 6.910349 9.155436 4.228682 3.501697 8.107767 25 C 6.046777 8.245231 2.849258 4.820761 7.315575 26 C 3.623603 4.165872 4.410381 11.311540 4.260283 27 C 4.003137 4.542510 5.168120 11.526007 4.471474 28 C 4.966044 4.962064 6.510771 12.850479 5.126938 29 C 5.553759 5.069200 7.179011 13.910114 5.576060 30 C 5.283324 4.724754 6.658581 13.741114 5.402132 31 C 4.369147 4.260271 5.336464 12.503958 4.764638 32 H 2.094474 2.144663 6.881641 10.889348 1.077422 33 H 3.224400 2.146904 6.089149 12.468740 3.140440 34 H 3.495041 5.414608 1.963202 8.144246 4.741843 35 H 5.064008 5.867496 3.314919 10.914581 6.006620 36 H 7.349154 8.954190 3.340512 7.705569 8.580384 37 H 7.620801 9.509327 4.075694 5.620148 8.854016 38 H 8.837861 10.897252 5.825662 3.482906 10.014712 39 H 7.089072 9.347722 4.861877 3.484182 8.221068 40 H 5.505741 7.691306 2.492032 5.632211 6.768764 41 H 3.955905 4.916824 4.920314 10.751149 4.542623 42 H 6.465213 5.755101 8.247496 14.918039 6.342030 43 H 6.038564 5.194194 7.413559 14.630737 6.060877 44 H 3.283482 3.900035 3.763846 10.634493 4.106971 45 H 2.617363 4.195218 2.695284 8.931437 3.813703 46 H 5.622705 7.073839 2.924809 9.531986 6.710785 47 H 6.652378 7.841616 3.442807 10.485838 7.718585 48 H 5.881074 6.795666 4.132935 11.228237 6.762013 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477758 17 C 7.054475 4.644398 4.772415 3.903911 4.683087 18 C 6.703015 4.263462 4.238713 3.656582 4.326139 19 C 10.730444 8.836432 8.881914 8.881635 9.192095 20 C 7.544261 5.242702 5.250234 4.912800 5.438262 21 C 8.530561 6.309405 6.508916 6.131032 6.725374 22 C 9.484757 7.380771 7.568024 7.321330 7.829561 23 C 9.563909 7.548918 7.585637 7.508452 7.869281 24 C 8.698751 6.687543 6.542281 6.558380 6.808778 25 C 7.652975 5.487355 5.288075 5.200207 5.508586 26 C 3.288780 2.527655 1.516856 2.516161 3.004354 27 C 4.020734 3.635617 2.525752 3.555135 3.568258 28 C 4.601412 4.770869 3.793463 4.696253 4.572381 29 C 4.613952 5.106092 4.334196 5.072474 5.081263 30 C 3.982183 4.384112 3.832061 4.406651 4.702473 31 C 3.266578 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119501 6.636149 7.564201 33 H 1.077247 2.824506 3.701125 4.708873 5.897304 34 H 4.702446 2.635690 1.919557 2.480671 3.010675 35 H 4.635092 2.753793 2.157522 1.089632 2.153933 36 H 7.919293 5.584669 5.822182 4.936931 5.688749 37 H 8.706224 6.488280 6.815121 6.306689 7.009527 38 H 10.310775 8.253295 8.534852 8.253691 8.805584 39 H 9.002564 7.132219 6.871186 7.025579 7.144446 40 H 7.110943 4.981132 4.553602 4.566513 4.736987 41 H 4.528530 3.894212 2.722211 3.780573 3.654793 42 H 5.437336 6.153092 5.413544 6.115785 6.037553 43 H 4.438194 5.042315 4.676273 5.095197 5.453680 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212738 46 H 6.182663 4.174695 2.771825 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818008 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192044 5.723100 10.259294 6.735349 27 C 4.828303 7.188267 6.530937 10.535840 7.363986 28 C 6.071712 8.467164 7.875494 11.878821 8.740171 29 C 6.522820 8.911505 8.508112 12.900156 9.518452 30 C 5.828942 8.134681 7.910537 12.683253 9.047372 31 C 4.499866 6.781639 6.560177 11.427221 7.714893 32 H 7.058350 8.499323 7.730611 10.101942 8.036084 33 H 5.474572 7.183816 7.018309 11.441254 8.011373 34 H 2.471883 4.215836 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667713 3.397195 40 H 3.756133 4.032371 2.676902 4.580455 2.144324 41 H 4.848316 7.103292 6.269612 9.803097 6.921675 42 H 7.580029 9.971267 9.580131 13.922529 10.586924 43 H 6.474262 8.683997 8.601407 13.555842 9.809054 44 H 3.044834 4.662677 4.599773 9.536075 5.744261 45 H 2.631271 3.929363 3.454792 7.854772 4.314312 46 H 2.745178 4.782778 4.140797 8.473196 5.014647 47 H 2.699151 4.526657 4.395810 9.381793 5.560734 48 H 3.427843 5.713708 5.375101 10.150644 6.475174 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054207 9.000451 7.886276 6.675577 27 C 8.707185 9.619729 9.370676 8.140697 7.048276 28 C 10.084160 11.001233 10.734288 9.485974 8.414385 29 C 10.820546 11.834392 11.695283 10.506548 9.357652 30 C 10.279451 11.387145 11.408390 10.317635 9.086632 31 C 8.923396 10.050455 10.127075 9.085937 7.826832 32 H 8.961948 9.525578 9.241073 8.344347 7.703732 33 H 8.978480 10.028898 10.215436 9.381273 8.253498 34 H 5.150179 6.028430 5.845083 4.704533 3.519384 35 H 6.802330 8.064111 8.377914 7.511607 6.139756 36 H 2.910036 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287229 9.088087 8.706861 7.420461 6.425486 42 H 11.895127 12.900319 12.735458 11.527316 10.398115 43 H 10.990082 12.147996 12.254044 11.213272 9.952429 44 H 6.707659 7.877598 8.207143 7.446404 6.198548 45 H 5.309624 6.355452 6.568346 5.797414 4.631586 46 H 6.363195 7.338801 7.212708 6.061495 4.841800 47 H 6.749458 7.894710 8.044357 7.084332 5.783785 48 H 7.780927 8.868496 8.852814 7.736628 6.467082 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140961 5.140122 5.716553 6.264136 6.259538 33 H 3.391199 4.303510 4.732770 4.444646 3.555369 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256937 9.529089 9.938329 9.113066 37 H 8.325891 9.154314 10.513628 11.135345 10.472025 38 H 10.034660 10.647011 12.029414 12.830493 12.335098 39 H 8.102674 8.174860 9.471870 10.586616 10.537736 40 H 5.847126 6.099549 7.447752 8.446305 8.271505 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360046 3.611985 4.716921 5.485409 5.324400 47 H 3.996065 4.611343 5.522889 5.913112 5.448200 48 H 2.664160 3.039034 3.795497 4.215039 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720934 0.000000 33 H 2.930136 4.152623 0.000000 34 H 4.416303 5.385350 5.244195 0.000000 35 H 2.803854 7.005385 4.399699 3.489749 0.000000 36 H 7.763246 9.346515 8.018276 5.252153 5.199633 37 H 9.097910 9.409857 9.050655 5.697523 6.828507 38 H 10.983876 10.346135 10.833146 7.058316 8.936543 39 H 9.378749 8.349657 9.753961 4.965072 8.038299 40 H 7.068455 7.169821 7.725699 2.692942 5.585120 41 H 3.358287 5.065731 5.002523 3.154102 4.414043 42 H 3.376724 6.948093 5.218375 6.904250 5.946840 43 H 2.129348 6.938530 3.783349 6.532513 4.530009 44 H 2.971429 5.153165 2.542290 3.533477 2.451456 45 H 4.131067 4.681267 3.705987 2.394663 3.255360 46 H 4.353231 7.438349 6.390438 2.554055 3.054014 47 H 4.500980 8.580171 6.691433 3.838814 2.508829 48 H 3.199624 7.596611 5.773582 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264146 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176546 8.845177 10.139073 7.350630 5.424787 42 H 10.993526 12.213364 13.901189 11.568687 9.467835 43 H 9.609599 11.098051 13.062251 11.487151 9.183558 44 H 5.522786 6.718515 8.684802 7.984384 5.778419 45 H 4.826093 5.501529 7.205770 6.319701 4.273456 46 H 5.800388 6.802818 8.359026 6.286878 3.970168 47 H 5.429813 6.937260 8.818645 7.498681 5.131816 48 H 6.718285 8.072716 9.857306 7.990341 5.624788 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714971 0.000000 45 H 4.478132 7.181694 6.118547 1.767179 0.000000 46 H 3.372017 6.437117 6.187963 4.651480 4.331313 47 H 4.720724 6.816600 6.074780 4.767090 4.906077 48 H 3.316142 5.104182 4.705442 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973445066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574938932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000016 -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 1363 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000054 0.000005432 0.000002028 2 9 0.000002793 0.000004148 0.000001934 3 9 -0.000002518 -0.000002223 -0.000001193 4 8 -0.000001021 -0.000001266 -0.000000611 5 7 0.000004506 -0.000001218 0.000000127 6 7 0.000004412 -0.000003559 -0.000000760 7 7 0.000007108 -0.000002950 -0.000000181 8 7 -0.000001437 0.000001163 0.000000370 9 7 -0.000003525 -0.000007262 -0.000003168 10 6 0.000005954 -0.000004447 -0.000000910 11 6 0.000006145 -0.000000855 0.000000499 12 6 0.000002966 0.000000531 0.000000597 13 6 0.000000324 0.000000825 0.000000323 14 6 -0.000001075 0.000003036 0.000001006 15 6 -0.000003835 0.000003263 0.000000722 16 6 -0.000000874 0.000003023 0.000001018 17 6 -0.000000176 0.000003766 0.000001392 18 6 -0.000001060 0.000001580 0.000000470 19 6 -0.000003232 -0.000005671 -0.000002671 20 6 -0.000001635 -0.000000258 -0.000000355 21 6 -0.000000843 -0.000000126 -0.000000194 22 6 -0.000001346 -0.000001902 -0.000000908 23 6 -0.000002642 -0.000003885 -0.000001793 24 6 -0.000003347 -0.000004095 -0.000001961 25 6 -0.000002845 -0.000002302 -0.000001204 26 6 0.000000134 0.000000897 0.000000340 27 6 -0.000001177 -0.000000753 -0.000000417 28 6 -0.000001270 -0.000000595 -0.000000383 29 6 0.000000006 0.000001079 0.000000400 30 6 0.000001375 0.000002681 0.000001226 31 6 0.000001477 0.000002521 0.000001148 32 1 0.000006296 -0.000006386 -0.000001586 33 1 0.000006569 0.000000864 0.000001200 34 1 -0.000001261 -0.000001128 -0.000000600 35 1 -0.000000107 0.000004575 0.000001716 36 1 0.000000066 0.000004574 0.000001741 37 1 0.000000082 0.000001417 0.000000552 38 1 -0.000000830 -0.000001739 -0.000000789 39 1 -0.000004291 -0.000005636 -0.000002695 40 1 -0.000003379 -0.000002446 -0.000001368 41 1 -0.000002144 -0.000002110 -0.000001082 42 1 -0.000000092 0.000001117 0.000000418 43 1 0.000002371 0.000004062 0.000001847 44 1 0.000003909 0.000002240 0.000001362 45 1 0.000002986 0.000000062 0.000000411 46 1 -0.000004805 0.000001719 0.000000017 47 1 -0.000004754 0.000004842 0.000001207 48 1 -0.000004011 0.000003394 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007262 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000018 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 95 DE= -3.46D-11 DEPred=-3.86D-11 R= 8.95D-01 Trust test= 8.95D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00230 0.00278 0.00348 0.00688 Eigenvalues --- 0.00846 0.01137 0.01379 0.01689 0.01772 Eigenvalues --- 0.01826 0.01897 0.01963 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02242 Eigenvalues --- 0.02252 0.02257 0.02275 0.02282 0.02293 Eigenvalues --- 0.02306 0.02312 0.02320 0.02331 0.02563 Eigenvalues --- 0.02598 0.02700 0.03480 0.03837 0.04749 Eigenvalues --- 0.04840 0.04987 0.05386 0.05455 0.05592 Eigenvalues --- 0.05698 0.05930 0.06013 0.06526 0.06959 Eigenvalues --- 0.07563 0.08243 0.08475 0.09615 0.12762 Eigenvalues --- 0.14806 0.15541 0.15846 0.15901 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16021 0.16082 0.16168 0.16628 0.17188 Eigenvalues --- 0.19212 0.19460 0.20955 0.22048 0.22271 Eigenvalues --- 0.22846 0.22913 0.23152 0.23656 0.24067 Eigenvalues --- 0.24370 0.24666 0.24895 0.24996 0.25048 Eigenvalues --- 0.25303 0.25641 0.25811 0.26540 0.26723 Eigenvalues --- 0.29503 0.29999 0.30568 0.31250 0.32565 Eigenvalues --- 0.33765 0.34198 0.34856 0.34953 0.34999 Eigenvalues --- 0.35060 0.35120 0.35368 0.35847 0.35950 Eigenvalues --- 0.35988 0.36005 0.36048 0.36054 0.36182 Eigenvalues --- 0.36407 0.36495 0.36657 0.37258 0.38547 Eigenvalues --- 0.39338 0.40442 0.41661 0.42453 0.42937 Eigenvalues --- 0.43260 0.43928 0.46109 0.46265 0.46873 Eigenvalues --- 0.47023 0.47327 0.47633 0.48101 0.48352 Eigenvalues --- 0.48843 0.49441 0.50704 0.52274 0.52857 Eigenvalues --- 0.53529 0.53734 0.54602 0.55833 0.60190 Eigenvalues --- 0.63542 0.67537 1.29180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.05337934D-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= 2.13653259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 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3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.822938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902433 8.102892 6.706427 2 9 0 -1.699285 11.030182 3.033307 3 9 0 2.320454 9.171570 -0.074976 4 8 0 1.177589 8.315613 4.491151 5 7 0 1.079820 11.286296 4.981163 6 7 0 2.364984 11.070300 5.328392 7 7 0 2.159967 13.024000 4.212450 8 7 0 -0.480228 7.326213 6.511737 9 7 0 3.576358 4.014570 12.029171 10 6 0 2.968578 12.139621 4.846981 11 6 0 0.978595 12.447415 4.314603 12 6 0 0.046874 10.313647 5.240527 13 6 0 0.063548 9.133607 4.239016 14 6 0 -1.257822 8.318812 4.395543 15 6 0 -1.261704 7.089059 3.486860 16 6 0 -1.427502 7.895019 5.824000 17 6 0 -2.170435 7.374862 8.072038 18 6 0 -0.877055 7.027934 7.795431 19 6 0 2.820365 4.524929 11.313510 20 6 0 0.069207 6.385526 8.712602 21 6 0 -0.208761 6.272174 10.078876 22 6 0 0.686838 5.661163 10.934430 23 6 0 1.889662 5.153215 10.432859 24 6 0 2.180733 5.263776 9.070524 25 6 0 1.275233 5.874526 8.223239 26 6 0 0.192239 9.629927 2.811446 27 6 0 1.221030 9.172609 1.994437 28 6 0 1.316987 9.629089 0.693068 29 6 0 0.422675 10.534035 0.153055 30 6 0 -0.605853 11.000343 0.960009 31 6 0 -0.699051 10.542214 2.258820 32 1 0 4.029048 12.289126 4.964829 33 1 0 0.039463 12.822855 3.943742 34 1 0 0.993773 7.855475 5.327943 35 1 0 -2.085063 8.974361 4.124940 36 1 0 -2.727308 7.232114 8.981717 37 1 0 -1.126453 6.675119 10.482850 38 1 0 0.465429 5.580169 11.988541 39 1 0 3.109634 4.870294 8.684112 40 1 0 1.494043 5.954928 7.169051 41 1 0 1.937978 8.466351 2.381138 42 1 0 0.532964 10.865635 -0.868447 43 1 0 -1.330833 11.713239 0.596390 44 1 0 -0.907608 10.831381 5.208781 45 1 0 0.198755 9.920690 6.242959 46 1 0 -0.410902 6.452185 3.721441 47 1 0 -2.176925 6.517079 3.627396 48 1 0 -1.196959 7.386872 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848547 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382279 3.403404 5.619233 3.012412 0.000000 6 N 6.200820 4.667687 5.727438 3.114351 1.348655 7 N 7.487664 4.501056 5.766195 4.817847 2.185693 8 N 2.551119 5.225415 7.391479 2.794645 4.523126 9 N 9.328489 12.568882 13.216744 9.004156 10.430010 10 C 7.363524 5.129250 5.784035 4.237604 2.076915 11 C 6.297466 3.289575 5.639163 4.140357 1.342665 12 C 3.966700 2.904189 5.893054 2.414999 1.442322 13 C 3.993436 2.856275 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789370 2.437289 3.822758 15 C 3.753060 3.991195 5.464008 2.909155 5.033137 16 C 1.731274 4.206077 7.104553 2.956329 4.300906 17 C 1.711941 6.242769 9.474708 4.991696 5.951216 18 C 2.538429 6.274702 8.761424 4.098530 5.466544 19 C 8.171746 11.458940 12.310110 7.975750 9.425720 20 C 3.975516 7.546839 9.489557 4.772253 6.241996 21 C 4.688369 8.631358 10.858367 6.109033 7.265572 22 C 6.059778 9.846202 11.670419 6.985899 8.199875 23 C 6.749153 10.108049 11.258213 6.768435 8.245696 24 C 6.283956 9.206192 9.946384 5.593806 7.362447 25 C 4.971842 7.897084 8.990181 4.460596 6.311616 26 C 5.203817 2.363852 3.615359 2.349414 2.870370 27 C 6.352172 3.613594 2.343332 2.640059 3.661713 28 C 7.502884 4.066654 1.343935 4.021204 4.603296 29 C 7.740380 3.611749 2.347312 4.930554 4.930351 30 C 6.833068 2.344152 3.602620 4.780941 4.369547 31 C 5.530497 1.355880 4.054957 3.669173 3.336044 32 H 8.282702 6.174910 6.167503 4.913654 3.115106 33 H 6.210091 2.658159 5.889388 4.680835 2.125935 34 H 4.140271 4.753596 5.716969 0.972490 3.449375 35 H 2.844579 2.359425 6.089890 3.348575 4.011813 36 H 2.442512 7.132022 10.548227 6.048750 6.850916 37 H 4.410670 8.648144 11.383370 6.625729 7.509937 38 H 6.753321 10.704431 12.722725 8.012533 9.057633 39 H 7.106748 9.643729 9.790066 5.760551 7.680954 40 H 4.914953 7.284224 7.969044 3.583870 5.777708 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890157 43 H 7.268912 2.557516 4.499190 5.745015 5.021928 44 H 3.696880 2.323566 6.410417 3.345464 2.051494 45 H 3.624439 3.890424 6.706646 2.569673 2.057495 46 H 4.224062 4.805364 5.410004 2.566734 5.213231 47 H 3.538587 4.577028 6.401585 3.903019 5.931652 48 H 4.648408 3.725027 4.678878 3.271170 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849096 6.687461 0.000000 9 N 9.805672 12.011541 7.606902 0.000000 10 C 1.318912 1.355953 6.150982 10.861386 0.000000 11 C 2.201429 1.318532 5.760406 11.720743 2.082834 12 C 2.440057 3.587216 3.289160 9.910667 3.467768 13 C 3.199083 4.419371 2.954256 9.961470 4.224327 14 C 4.643880 5.818385 2.463368 10.008400 5.715316 15 C 5.691607 6.888965 3.133182 10.287391 6.727064 16 C 4.971015 6.463240 1.301480 8.865701 6.188435 17 C 6.461725 8.097009 2.300805 7.744423 7.714491 18 C 5.739148 7.616697 1.376340 6.843815 7.043550 19 C 8.880928 11.094836 6.465147 1.159381 9.991070 20 C 6.218567 8.288063 2.455723 5.377841 7.513919 21 C 7.225876 9.252728 3.729500 4.819497 8.479100 22 C 7.968852 10.078021 4.867715 3.501293 9.177897 23 C 7.829011 10.035727 5.070848 2.586439 9.009770 24 C 6.910371 9.155457 4.228682 3.501696 8.107790 25 C 6.046798 8.245251 2.849259 4.820761 7.315596 26 C 3.623605 4.165873 4.410382 11.311541 4.260284 27 C 4.003139 4.542510 5.168120 11.526007 4.471475 28 C 4.966046 4.962065 6.510771 12.850479 5.126940 29 C 5.553761 5.069201 7.179011 13.910114 5.576063 30 C 5.283326 4.724756 6.658581 13.741116 5.402135 31 C 4.369149 4.260272 5.336464 12.503960 4.764640 32 H 2.094474 2.144663 6.881643 10.889359 1.077422 33 H 3.224400 2.146904 6.089151 12.468748 3.140440 34 H 3.495042 5.414608 1.963203 8.144247 4.741844 35 H 5.064008 5.867496 3.314919 10.914581 6.006621 36 H 7.349143 8.954179 3.340512 7.705568 8.580372 37 H 7.620773 9.509299 4.075692 5.620148 8.853986 38 H 8.837841 10.897233 5.825660 3.482906 10.014692 39 H 7.089107 9.347757 4.861878 3.484181 8.221106 40 H 5.505778 7.691341 2.492033 5.632211 6.768802 41 H 3.955906 4.916823 4.920314 10.751149 4.542624 42 H 6.465215 5.755102 8.247496 14.918039 6.342033 43 H 6.038566 5.194196 7.413559 14.630739 6.060880 44 H 3.283482 3.900035 3.763848 10.634500 4.106971 45 H 2.617363 4.195218 2.695287 8.931444 3.813703 46 H 5.622706 7.073840 2.924805 9.531977 6.710786 47 H 6.652379 7.841616 3.442804 10.485830 7.718585 48 H 5.881075 6.795667 4.132932 11.228230 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866522 3.896882 2.549943 1.529056 0.000000 16 C 5.365808 2.892055 2.503897 1.499627 2.477758 17 C 7.054467 4.644391 4.772412 3.903911 4.683090 18 C 6.703013 4.263460 4.238712 3.656581 4.326139 19 C 10.730452 8.836437 8.881915 8.881634 9.192089 20 C 7.544262 5.242703 5.250233 4.912799 5.438259 21 C 8.530549 6.309395 6.508910 6.131030 6.725375 22 C 9.484749 7.380765 7.568020 7.321328 7.829560 23 C 9.563914 7.548923 7.585638 7.508451 7.869276 24 C 8.698770 6.687558 6.542288 6.558380 6.808769 25 C 7.652993 5.487370 5.288083 5.200207 5.508577 26 C 3.288780 2.527655 1.516856 2.516161 3.004355 27 C 4.020734 3.635617 2.525752 3.555136 3.568259 28 C 4.601411 4.770869 3.793463 4.696253 4.572382 29 C 4.613952 5.106092 4.334196 5.072474 5.081264 30 C 3.982184 4.384112 3.832061 4.406651 4.702474 31 C 3.266578 3.082082 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119502 6.636150 7.564202 33 H 1.077247 2.824506 3.701124 4.708873 5.897304 34 H 4.702446 2.635691 1.919558 2.480671 3.010674 35 H 4.635092 2.753793 2.157522 1.089632 2.153933 36 H 7.919283 5.584661 5.822179 4.936931 5.688753 37 H 8.706199 6.488261 6.815110 6.306686 7.009530 38 H 10.310759 8.253284 8.534844 8.253689 8.805585 39 H 9.002594 7.132241 6.871197 7.025579 7.144434 40 H 7.110974 4.981157 4.553616 4.566514 4.736974 41 H 4.528529 3.894212 2.722211 3.780574 3.654794 42 H 5.437336 6.153092 5.413544 6.115785 6.037554 43 H 4.438195 5.042315 4.676272 5.095197 5.453681 44 H 2.639864 1.086321 2.183122 2.664021 4.134655 45 H 3.272774 1.087361 2.157213 2.846151 4.212737 46 H 6.182664 4.174694 2.771825 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818009 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530830 1.466050 4.218461 0.000000 21 C 4.714120 3.015209 2.496379 3.708475 1.398863 22 C 5.964649 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195534 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761182 2.479054 3.709262 1.398247 26 C 3.835225 6.192042 5.723099 10.259295 6.735349 27 C 4.828303 7.188266 6.530936 10.535840 7.363985 28 C 6.071712 8.467163 7.875493 11.878821 8.740171 29 C 6.522820 8.911503 8.508111 12.900156 9.518451 30 C 5.828941 8.134678 7.910536 12.683254 9.047372 31 C 4.499865 6.781637 6.560176 11.427222 7.714893 32 H 7.058349 8.499313 7.730608 10.101951 8.036083 33 H 5.474571 7.183809 7.018307 11.441262 8.011374 34 H 2.471883 4.215834 3.205201 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825315 2.718741 2.721929 4.570633 2.155746 38 H 6.851517 5.050514 4.634701 2.667381 3.396670 39 H 6.157499 5.875935 4.619399 2.667712 3.397195 40 H 3.756133 4.032369 2.676901 4.580455 2.144324 41 H 4.848317 7.103292 6.269611 9.803096 6.921675 42 H 7.580029 9.971266 9.580130 13.922530 10.586924 43 H 6.474261 8.683995 8.601406 13.555844 9.809054 44 H 3.044832 4.662670 4.599772 9.536080 5.744263 45 H 2.631269 3.929355 3.454790 7.854779 4.314313 46 H 2.745178 4.782780 4.140795 8.473187 5.014642 47 H 2.699152 4.526663 4.395810 9.381786 5.560731 48 H 3.427843 5.713711 5.375100 10.150638 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015663 9.054203 9.000452 7.886282 6.675583 27 C 8.707180 9.619724 9.370676 8.140701 7.048281 28 C 10.084155 11.001228 10.734288 9.485978 8.414390 29 C 10.820540 11.834387 11.695283 10.506553 9.357657 30 C 10.279445 11.387140 11.408391 10.317641 9.086638 31 C 8.923391 10.050451 10.127076 9.085944 7.826838 32 H 8.961931 9.525566 9.241079 8.344372 7.703754 33 H 8.978469 10.028891 10.215442 9.381291 8.253514 34 H 5.150174 6.028425 5.845083 4.704539 3.519391 35 H 6.802329 8.064110 8.377914 7.511608 6.139757 36 H 2.910038 4.235254 5.267262 5.288772 4.294027 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386336 3.862118 3.384037 2.136547 1.079655 41 H 8.287224 9.088082 8.706861 7.420465 6.425491 42 H 11.895122 12.900315 12.735458 11.527320 10.398119 43 H 10.990076 12.147991 12.254045 11.213279 9.952435 44 H 6.707651 7.877593 8.207148 7.446418 6.198561 45 H 5.309613 6.355446 6.568351 5.797431 4.631603 46 H 6.363194 7.338798 7.212701 6.061483 4.841789 47 H 6.749462 7.894712 8.044351 7.084320 5.783773 48 H 7.780926 8.868494 8.852809 7.736619 6.467074 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140963 5.140124 5.716556 6.264140 6.259541 33 H 3.391198 4.303508 4.732767 4.444644 3.555368 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038496 36 H 7.235020 8.256935 9.529088 9.938328 9.113063 37 H 8.325880 9.154304 10.513618 11.135335 10.472014 38 H 10.034653 10.647004 12.029406 12.830485 12.335090 39 H 8.102685 8.174870 9.471879 10.586625 10.537746 40 H 5.847139 6.099560 7.447762 8.446316 8.271516 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360048 3.611988 4.716923 5.485411 5.324402 47 H 3.996065 4.611344 5.522890 5.913113 5.448200 48 H 2.664160 3.039035 3.795498 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720937 0.000000 33 H 2.930135 4.152623 0.000000 34 H 4.416303 5.385351 5.244195 0.000000 35 H 2.803854 7.005386 4.399699 3.489749 0.000000 36 H 7.763243 9.346503 8.018267 5.252150 5.199633 37 H 9.097899 9.409826 9.050633 5.697513 6.828504 38 H 10.983869 10.346111 10.833132 7.058309 8.936541 39 H 9.378759 8.349698 9.753988 4.965082 8.038301 40 H 7.068466 7.169861 7.725726 2.692959 5.585122 41 H 3.358286 5.065733 5.002521 3.154102 4.414043 42 H 3.376724 6.948097 5.218373 6.904250 5.946839 43 H 2.129348 6.938533 3.783348 6.532513 4.530009 44 H 2.971428 5.153165 2.542290 3.533477 2.451456 45 H 4.131067 4.681266 3.705987 2.394664 3.255360 46 H 4.353232 7.438351 6.390438 2.554053 3.054014 47 H 4.500980 8.580172 6.691432 3.838813 2.508829 48 H 3.199625 7.596613 5.773581 3.653527 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264151 0.000000 38 H 4.686522 2.449512 0.000000 39 H 6.303701 4.943408 4.291270 0.000000 40 H 4.768309 4.285666 4.942264 2.466166 0.000000 41 H 8.176545 8.845167 10.139066 7.350638 5.424798 42 H 10.993525 12.213355 13.901182 11.568696 9.467845 43 H 9.609596 11.098041 13.062244 11.487162 9.183569 44 H 5.522778 6.718497 8.684792 7.984404 5.778441 45 H 4.826083 5.501507 7.205758 6.319726 4.273485 46 H 5.800390 6.802820 8.359026 6.286863 3.970150 47 H 5.429820 6.937270 8.818649 7.498665 5.131797 48 H 6.718288 8.072718 9.857305 7.990330 5.624777 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372020 6.437119 6.187965 4.651479 4.331312 47 H 4.720725 6.816600 6.074780 4.767090 4.906077 48 H 3.316142 5.104183 4.705443 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973956174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575450035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3439. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2738 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3439. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1151 293. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000040 0.000005402 0.000002065 2 9 0.000002789 0.000004152 0.000001948 3 9 -0.000002564 -0.000002208 -0.000001153 4 8 -0.000000967 -0.000001248 -0.000000636 5 7 0.000004634 -0.000001168 0.000000158 6 7 0.000004409 -0.000003533 -0.000000764 7 7 0.000007080 -0.000002866 -0.000000157 8 7 -0.000001438 0.000001223 0.000000243 9 7 -0.000003532 -0.000007247 -0.000003175 10 6 0.000005931 -0.000004574 -0.000000904 11 6 0.000006094 -0.000000909 0.000000442 12 6 0.000002995 0.000000567 0.000000624 13 6 0.000000210 0.000000714 0.000000365 14 6 -0.000001062 0.000003068 0.000000998 15 6 -0.000003842 0.000003264 0.000000727 16 6 -0.000000766 0.000002983 0.000001101 17 6 -0.000000339 0.000003800 0.000001431 18 6 -0.000001033 0.000001624 0.000000343 19 6 -0.000003307 -0.000005620 -0.000002740 20 6 -0.000001592 -0.000000303 -0.000000331 21 6 -0.000000911 -0.000000132 -0.000000093 22 6 -0.000001317 -0.000001958 -0.000000918 23 6 -0.000002526 -0.000003946 -0.000001774 24 6 -0.000003335 -0.000004077 -0.000001869 25 6 -0.000002769 -0.000002306 -0.000001249 26 6 0.000000231 0.000000821 0.000000395 27 6 -0.000001113 -0.000000780 -0.000000497 28 6 -0.000001243 -0.000000611 -0.000000407 29 6 0.000000037 0.000001049 0.000000421 30 6 0.000001379 0.000002717 0.000001145 31 6 0.000001340 0.000002627 0.000001145 32 1 0.000006307 -0.000006390 -0.000001592 33 1 0.000006554 0.000000892 0.000001196 34 1 -0.000001283 -0.000001145 -0.000000576 35 1 -0.000000099 0.000004576 0.000001707 36 1 0.000000050 0.000004576 0.000001748 37 1 0.000000071 0.000001376 0.000000539 38 1 -0.000000863 -0.000001757 -0.000000785 39 1 -0.000004296 -0.000005593 -0.000002700 40 1 -0.000003376 -0.000002411 -0.000001366 41 1 -0.000002163 -0.000002108 -0.000001079 42 1 -0.000000096 0.000001120 0.000000419 43 1 0.000002379 0.000004060 0.000001857 44 1 0.000003886 0.000002250 0.000001364 45 1 0.000002978 0.000000055 0.000000413 46 1 -0.000004799 0.000001719 0.000000019 47 1 -0.000004749 0.000004851 0.000001209 48 1 -0.000004013 0.000003400 0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007247 RMS 0.000002680 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 0.000000044 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 96 DE= 2.27D-11 DEPred=-1.82D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00232 0.00313 0.00361 0.00685 Eigenvalues --- 0.00848 0.01141 0.01383 0.01690 0.01774 Eigenvalues --- 0.01826 0.01899 0.01963 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02253 0.02257 0.02275 0.02282 0.02294 Eigenvalues --- 0.02307 0.02311 0.02320 0.02331 0.02574 Eigenvalues --- 0.02598 0.02701 0.03479 0.03860 0.04751 Eigenvalues --- 0.04848 0.04983 0.05386 0.05458 0.05592 Eigenvalues --- 0.05698 0.05935 0.06017 0.06538 0.06997 Eigenvalues --- 0.07578 0.08292 0.08492 0.09615 0.12769 Eigenvalues --- 0.14828 0.15566 0.15861 0.15898 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16019 Eigenvalues --- 0.16021 0.16085 0.16167 0.16639 0.17197 Eigenvalues --- 0.19205 0.19469 0.20970 0.22047 0.22259 Eigenvalues --- 0.22870 0.22899 0.23168 0.23661 0.24046 Eigenvalues --- 0.24351 0.24667 0.24897 0.24997 0.25041 Eigenvalues --- 0.25279 0.25617 0.25830 0.26589 0.26724 Eigenvalues --- 0.29553 0.29998 0.30601 0.31263 0.32576 Eigenvalues --- 0.33774 0.34177 0.34861 0.34959 0.35001 Eigenvalues --- 0.35067 0.35125 0.35372 0.35848 0.35950 Eigenvalues --- 0.35987 0.36004 0.36046 0.36058 0.36184 Eigenvalues --- 0.36407 0.36495 0.36654 0.37249 0.38539 Eigenvalues --- 0.39328 0.40457 0.41710 0.42445 0.42930 Eigenvalues --- 0.43271 0.43946 0.46108 0.46263 0.46889 Eigenvalues --- 0.47048 0.47325 0.47635 0.48089 0.48360 Eigenvalues --- 0.48841 0.49455 0.50707 0.52266 0.52875 Eigenvalues --- 0.53542 0.53741 0.54610 0.55806 0.60205 Eigenvalues --- 0.63563 0.67438 1.29207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.00354206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66984676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 -0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 -0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10536 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 -0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13299 -0.00000 0.00000 -0.00001 -0.00001 3.13297 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 0.00000 0.00000 -0.00001 -0.00001 -3.12076 D5 1.24163 0.00000 0.00000 -0.00001 -0.00001 1.24162 D6 -0.85335 -0.00000 0.00000 -0.00002 -0.00002 -0.85337 D7 -2.93645 0.00000 0.00000 -0.00002 -0.00002 -2.93646 D8 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 0.00000 0.00000 -0.00000 -0.00000 -3.13736 D12 -3.07208 0.00000 0.00000 0.00000 0.00000 -3.07208 D13 0.08193 0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34929 0.00000 0.00000 0.00002 0.00002 -1.34927 D15 2.79535 0.00000 0.00000 0.00002 0.00002 2.79537 D16 0.74826 0.00000 0.00000 0.00002 0.00002 0.74828 D17 1.70617 0.00000 0.00000 0.00002 0.00002 1.70619 D18 -0.43238 0.00000 0.00000 0.00002 0.00002 -0.43235 D19 -2.47946 -0.00000 0.00000 0.00002 0.00002 -2.47944 D20 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00284 D21 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D22 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D23 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D26 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D27 -3.13874 0.00000 0.00000 0.00001 0.00001 -3.13872 D28 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D29 -3.13852 -0.00000 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0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.234482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902454 8.102844 6.706413 2 9 0 -1.699264 11.030207 3.033332 3 9 0 2.320419 9.171552 -0.074997 4 8 0 1.177581 8.315587 4.491135 5 7 0 1.079853 11.286276 4.981154 6 7 0 2.365025 11.070257 5.328342 7 7 0 2.159999 13.023980 4.212441 8 7 0 -0.480229 7.326226 6.511744 9 7 0 3.576372 4.014636 12.029203 10 6 0 2.968618 12.139578 4.846932 11 6 0 0.978623 12.447409 4.314618 12 6 0 0.046902 10.313635 5.240531 13 6 0 0.063550 9.133599 4.239015 14 6 0 -1.257830 8.318822 4.395548 15 6 0 -1.261738 7.089076 3.486854 16 6 0 -1.427506 7.895019 5.824002 17 6 0 -2.170457 7.374813 8.072023 18 6 0 -0.877065 7.027920 7.795429 19 6 0 2.820374 4.524980 11.313535 20 6 0 0.069201 6.385526 8.712606 21 6 0 -0.208810 6.272097 10.078865 22 6 0 0.686794 5.661101 10.934425 23 6 0 1.889667 5.153248 10.432877 24 6 0 2.180780 5.263885 9.070558 25 6 0 1.275275 5.874618 8.223265 26 6 0 0.192236 9.629926 2.811446 27 6 0 1.221013 9.172596 1.994425 28 6 0 1.316966 9.629082 0.693059 29 6 0 0.422663 10.534045 0.153058 30 6 0 -0.605850 11.000364 0.960024 31 6 0 -0.699045 10.542229 2.258833 32 1 0 4.029094 12.289067 4.964751 33 1 0 0.039486 12.822868 3.943791 34 1 0 0.993769 7.855459 5.327933 35 1 0 -2.085064 8.974384 4.124956 36 1 0 -2.727339 7.232044 8.981693 37 1 0 -1.126542 6.674966 10.482823 38 1 0 0.465349 5.580047 11.988524 39 1 0 3.109719 4.870476 8.684162 40 1 0 1.494121 5.955078 7.169089 41 1 0 1.937953 8.466324 2.381116 42 1 0 0.532948 10.865649 -0.868443 43 1 0 -1.330823 11.713273 0.596415 44 1 0 -0.907576 10.831379 5.208800 45 1 0 0.198792 9.920673 6.242960 46 1 0 -0.410940 6.452190 3.721420 47 1 0 -2.176963 6.517106 3.627397 48 1 0 -1.197003 7.386897 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848571 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647516 4.215518 4.784173 0.000000 5 N 5.382334 3.403392 5.619229 3.012418 0.000000 6 N 6.200883 4.667667 5.727403 3.114345 1.348655 7 N 7.487717 4.501038 5.766200 4.817861 2.185693 8 N 2.551119 5.225406 7.391482 2.794643 4.523113 9 N 9.328490 12.568861 13.216764 9.004157 10.429973 10 C 7.363585 5.129227 5.784006 4.237607 2.076915 11 C 6.297514 3.289564 5.639182 4.140373 1.342665 12 C 3.966750 2.904187 5.893053 2.415001 1.442322 13 C 3.993456 2.856275 4.868840 1.404911 2.493523 14 C 2.844562 3.066285 5.789368 2.437288 3.822758 15 C 3.753030 3.991193 5.464004 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300914 17 C 1.711941 6.242783 9.474712 4.991711 5.951262 18 C 2.538429 6.274702 8.761431 4.098538 5.466558 19 C 8.171747 11.458921 12.310128 7.975752 9.425687 20 C 3.975516 7.546833 9.489567 4.772259 6.241994 21 C 4.688367 8.631373 10.858395 6.109064 7.265624 22 C 6.059777 9.846210 11.670449 6.985926 8.199909 23 C 6.749154 10.108034 11.258230 6.768438 8.245672 24 C 6.283960 9.206156 9.946383 5.593783 7.362367 25 C 4.971846 7.897050 8.990176 4.460569 6.311538 26 C 5.203830 2.363852 3.615359 2.349413 2.870364 27 C 6.352179 3.613594 2.343332 2.640058 3.661710 28 C 7.502889 4.066654 1.343935 4.021204 4.603290 29 C 7.740387 3.611749 2.347312 4.930554 4.930341 30 C 6.833081 2.344152 3.602621 4.780941 4.369534 31 C 5.530513 1.355880 4.054957 3.669173 3.336033 32 H 8.282766 6.174884 6.167458 4.913653 3.115106 33 H 6.210130 2.658161 5.889433 4.680857 2.125936 34 H 4.140285 4.753594 5.716971 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348574 4.011809 36 H 2.442511 7.132039 10.548231 6.048767 6.850972 37 H 4.410666 8.648182 11.383411 6.625779 7.510041 38 H 6.753318 10.704451 12.722764 8.012572 9.057698 39 H 7.106752 9.643676 9.790052 5.760506 7.680828 40 H 4.914961 7.284170 7.969019 3.583803 5.777573 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764332 4.498188 2.587387 5.970213 5.890146 43 H 7.268926 2.557517 4.499190 5.745015 5.021914 44 H 3.696929 2.323567 6.410420 3.345464 2.051493 45 H 3.624503 3.890424 6.706643 2.569673 2.057496 46 H 4.224037 4.805360 5.409994 2.566731 5.213231 47 H 3.538536 4.577029 6.401582 3.903017 5.931651 48 H 4.648379 3.725023 4.678877 3.271174 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849090 6.687451 0.000000 9 N 9.805646 12.011501 7.606904 0.000000 10 C 1.318912 1.355953 6.150976 10.861357 0.000000 11 C 2.201429 1.318532 5.760392 11.720699 2.082834 12 C 2.440057 3.587216 3.289143 9.910631 3.467768 13 C 3.199072 4.419375 2.954250 9.961463 4.224322 14 C 4.643875 5.818385 2.463371 10.008407 5.715312 15 C 5.691597 6.888965 3.133202 10.287429 6.727057 16 C 4.971027 6.463248 1.301480 8.865703 6.188446 17 C 6.461787 8.097056 2.300805 7.744424 7.714551 18 C 5.739177 7.616712 1.376340 6.843816 7.043576 19 C 8.880909 11.094802 6.465150 1.159381 9.991048 20 C 6.218581 8.288063 2.455725 5.377842 7.513932 21 C 7.225956 9.252790 3.729505 4.819497 8.479181 22 C 7.968914 10.078065 4.867719 3.501292 9.177961 23 C 7.829000 10.035703 5.070851 2.586439 9.009758 24 C 6.910288 9.155370 4.228682 3.501697 8.107704 25 C 6.046719 8.245171 2.849257 4.820761 7.315516 26 C 3.623579 4.165871 4.410379 11.311538 4.260264 27 C 4.003109 4.542516 5.168121 11.526015 4.471454 28 C 4.966011 4.962065 6.510772 12.850490 5.126910 29 C 5.553724 5.069192 7.179011 13.910118 5.576027 30 C 5.283293 4.724739 6.658578 13.741110 5.402100 31 C 4.369121 4.260259 5.336460 12.503951 4.764612 32 H 2.094474 2.144663 6.881640 10.889337 1.077422 33 H 3.224400 2.146904 6.089134 12.468697 3.140440 34 H 3.495035 5.414613 1.963203 8.144247 4.741843 35 H 5.064001 5.867490 3.314917 10.914581 6.006613 36 H 7.349219 8.954237 3.340512 7.705570 8.580447 37 H 7.620912 9.509418 4.075700 5.620146 8.854129 38 H 8.837941 10.897314 5.825666 3.482905 10.014796 39 H 7.088963 9.347614 4.861876 3.484182 8.220955 40 H 5.505623 7.691200 2.492029 5.632210 6.768649 41 H 3.955881 4.916837 4.920317 10.751164 4.542611 42 H 6.465177 5.755091 8.247497 14.918045 6.341994 43 H 6.038534 5.194173 7.413556 14.630728 6.060843 44 H 3.283484 3.900032 3.763826 10.634457 4.106971 45 H 2.617372 4.195218 2.695268 8.931401 3.813708 46 H 5.622697 7.073843 2.924833 9.532029 6.710781 47 H 6.652372 7.841616 3.442824 10.485874 7.718579 48 H 5.881060 6.795666 4.132950 11.228273 6.762002 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438663 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866526 3.896883 2.549942 1.529056 0.000000 16 C 5.365813 2.892062 2.503900 1.499627 2.477757 17 C 7.054504 4.644427 4.772428 3.903910 4.683074 18 C 6.703020 4.263466 4.238717 3.656583 4.326145 19 C 10.730413 8.836405 8.881908 8.881640 9.192125 20 C 7.544254 5.242694 5.250234 4.912803 5.438277 21 C 8.530593 6.309429 6.508934 6.131037 6.725378 22 C 9.484776 7.380783 7.568038 7.321336 7.829572 23 C 9.563884 7.548896 7.585633 7.508458 7.869308 24 C 8.698687 6.687490 6.542260 6.558384 6.808818 25 C 7.652915 5.487302 5.288052 5.200209 5.508623 26 C 3.288790 2.527654 1.516856 2.516160 3.004352 27 C 4.020751 3.635617 2.525752 3.555134 3.568256 28 C 4.601427 4.770868 3.793463 4.696252 4.572378 29 C 4.613961 5.106090 4.334196 5.072473 5.081261 30 C 3.982184 4.384110 3.832060 4.406651 4.702471 31 C 3.266578 3.082080 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119493 6.636144 7.564191 33 H 1.077247 2.824507 3.701140 4.708879 5.897316 34 H 4.702451 2.635684 1.919556 2.480675 3.010685 35 H 4.635088 2.753793 2.157521 1.089632 2.153933 36 H 7.919329 5.584703 5.822196 4.936929 5.688732 37 H 8.706295 6.488337 6.815155 6.306697 7.009518 38 H 10.310817 8.253324 8.534874 8.253698 8.805588 39 H 9.002466 7.132141 6.871150 7.025581 7.144496 40 H 7.110844 4.981045 4.553556 4.566514 4.737042 41 H 4.528551 3.894212 2.722211 3.780572 3.654790 42 H 5.437344 6.153091 5.413544 6.115784 6.037550 43 H 4.438189 5.042313 4.676272 5.095197 5.453678 44 H 2.639859 1.086321 2.183123 2.664020 4.134653 45 H 3.272771 1.087361 2.157214 2.846156 4.212743 46 H 6.182671 4.174695 2.771823 2.157773 1.088349 47 H 6.752665 4.686301 3.498573 2.163572 1.088366 48 H 5.818014 4.236221 2.805293 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714123 3.015204 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763927 2.446765 2.417166 23 C 6.305765 5.195536 4.257386 1.427058 2.791404 24 C 5.521116 4.938255 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479056 3.709261 1.398247 26 C 3.835226 6.192053 5.723104 10.259293 6.735351 27 C 4.828304 7.188274 6.530942 10.535848 7.363992 28 C 6.071712 8.467170 7.875499 11.878831 8.740178 29 C 6.522821 8.911510 8.508116 12.900160 9.518456 30 C 5.828942 8.134688 7.910539 12.683249 9.047372 31 C 4.499867 6.781648 6.560179 11.427214 7.714892 32 H 7.058361 8.499380 7.730640 10.101936 8.036104 33 H 5.474573 7.183832 7.018304 11.441215 8.011357 34 H 2.471887 4.215848 3.205210 7.089147 3.804147 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598698 2.934218 37 H 4.825321 2.718732 2.721930 4.570631 2.155747 38 H 6.851520 5.050509 4.634702 2.667381 3.396671 39 H 6.157499 5.875941 4.619400 2.667713 3.397195 40 H 3.756134 4.032378 2.676904 4.580454 2.144324 41 H 4.848317 7.103299 6.269619 9.803111 6.921685 42 H 7.580029 9.971272 9.580134 13.922535 10.586929 43 H 6.474263 8.684004 8.601409 13.555835 9.809052 44 H 3.044834 4.662699 4.599770 9.536041 5.744245 45 H 2.631282 3.929404 3.454800 7.854739 4.314303 46 H 2.745181 4.782769 4.140808 8.473237 5.014670 47 H 2.699149 4.526632 4.395811 9.381826 5.560747 48 H 3.427842 5.713696 5.375106 10.150677 6.475190 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015686 9.054222 9.000451 7.886260 6.675560 27 C 8.707207 9.619750 9.370685 8.140690 7.048266 28 C 10.084181 11.001254 10.734298 9.485969 8.414378 29 C 10.820563 11.834408 11.695287 10.506539 9.357641 30 C 10.279465 11.387156 11.408388 10.317619 9.086616 31 C 8.923410 10.050465 10.127070 9.085918 7.826812 32 H 8.962027 9.525645 9.241075 8.344286 7.703675 33 H 8.978496 10.028902 10.215404 9.381210 8.253439 34 H 5.150202 6.028448 5.845086 4.704518 3.519364 35 H 6.802332 8.064112 8.377914 7.511605 6.139753 36 H 2.910030 4.235248 5.267264 5.288779 4.294035 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287253 9.088112 8.706875 7.420460 6.425481 42 H 11.895145 12.900336 12.735464 11.527309 10.398106 43 H 10.990094 12.148004 12.254039 11.213254 9.952411 44 H 6.707672 7.877599 8.207114 7.446349 6.198494 45 H 5.309653 6.355465 6.568318 5.797350 4.631521 46 H 6.363206 7.338820 7.212746 6.061548 4.841851 47 H 6.749451 7.894713 8.044386 7.084383 5.783834 48 H 7.780933 8.868510 8.852843 7.736668 6.467118 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140937 5.140092 5.716512 6.264091 6.259497 33 H 3.391227 4.303547 4.732809 4.444681 3.555396 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235033 8.256945 9.529095 9.938335 9.113074 37 H 8.325923 9.154347 10.513659 11.135375 10.472053 38 H 10.034683 10.647039 12.029442 12.830517 12.335117 39 H 8.102645 8.174841 9.471855 10.586596 10.537708 40 H 5.847090 6.099522 7.447729 8.446281 8.271474 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196982 5.175522 5.236265 4.262827 45 H 3.443815 4.433351 5.668928 6.124806 5.451843 46 H 3.360041 3.611979 4.716914 5.485402 5.324395 47 H 3.996064 4.611341 5.522887 5.913112 5.448200 48 H 2.664159 3.039035 3.795496 4.215037 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720903 0.000000 33 H 2.930158 4.152623 0.000000 34 H 4.416303 5.385349 5.244203 0.000000 35 H 2.803854 7.005377 4.399699 3.489751 0.000000 36 H 7.763256 9.346588 8.018297 5.252166 5.199631 37 H 9.097939 9.409986 9.050705 5.697558 6.828511 38 H 10.983895 10.346237 10.833169 7.058342 8.936545 39 H 9.378716 8.349537 9.753871 4.965041 8.038295 40 H 7.068419 7.169702 7.725610 2.692890 5.585116 41 H 3.358287 5.065709 5.002560 3.154105 4.414042 42 H 3.376724 6.948043 5.218410 6.904251 5.946839 43 H 2.129348 6.938487 3.783368 6.532513 4.530010 44 H 2.971430 5.153166 2.542283 3.533470 2.451454 45 H 4.131067 4.681274 3.705981 2.394655 3.255365 46 H 4.353227 7.438341 6.390452 2.554067 3.054014 47 H 4.500981 8.580163 6.691441 3.838822 2.508830 48 H 3.199622 7.596595 5.773598 3.653541 2.478211 36 37 38 39 40 36 H 0.000000 37 H 2.264129 0.000000 38 H 4.686511 2.449510 0.000000 39 H 6.303711 4.943407 4.291269 0.000000 40 H 4.768323 4.285667 4.942264 2.466164 0.000000 41 H 8.176553 8.845211 10.139105 7.350616 5.424762 42 H 10.993531 12.213393 13.901214 11.568669 9.467813 43 H 9.609607 11.098078 13.062268 11.487121 9.183527 44 H 5.522814 6.718559 8.684818 7.984308 5.778339 45 H 4.826140 5.501597 7.205803 6.319609 4.273352 46 H 5.800375 6.802815 8.359039 6.286944 3.970240 47 H 5.429782 6.937231 8.818636 7.498751 5.131892 48 H 6.718268 8.072711 9.857314 7.990393 5.624839 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656857 6.245732 4.714973 0.000000 45 H 4.478131 7.181691 6.118546 1.767179 0.000000 46 H 3.372010 6.437110 6.187959 4.651478 4.331318 47 H 4.720721 6.816599 6.074781 4.767089 4.906083 48 H 3.316143 5.104179 4.705439 4.427651 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972021510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573515394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000005 -0.000023 0.000027 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1709 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000083 0.000005448 0.000002096 2 9 0.000002749 0.000004194 0.000001960 3 9 -0.000002601 -0.000002180 -0.000001150 4 8 -0.000001019 -0.000001253 -0.000000453 5 7 0.000004473 -0.000001303 0.000000215 6 7 0.000004436 -0.000003521 -0.000000742 7 7 0.000007046 -0.000003017 -0.000000207 8 7 -0.000001442 0.000001222 0.000000255 9 7 -0.000003658 -0.000007173 -0.000003312 10 6 0.000005911 -0.000004480 -0.000000880 11 6 0.000006246 -0.000000775 0.000000397 12 6 0.000003036 0.000000523 0.000000569 13 6 0.000000274 0.000000839 0.000000338 14 6 -0.000001014 0.000003081 0.000001035 15 6 -0.000003867 0.000003308 0.000000795 16 6 -0.000000879 0.000002863 0.000001052 17 6 -0.000000358 0.000003849 0.000001467 18 6 -0.000001056 0.000001554 0.000000298 19 6 -0.000002957 -0.000005865 -0.000002369 20 6 -0.000001598 -0.000000285 -0.000000235 21 6 -0.000000920 -0.000000117 -0.000000173 22 6 -0.000001466 -0.000001817 -0.000000935 23 6 -0.000002626 -0.000003884 -0.000001823 24 6 -0.000003433 -0.000004054 -0.000002114 25 6 -0.000002748 -0.000002323 -0.000001279 26 6 0.000000233 0.000000816 0.000000317 27 6 -0.000001107 -0.000000811 -0.000000455 28 6 -0.000001216 -0.000000636 -0.000000448 29 6 0.000000033 0.000001083 0.000000402 30 6 0.000001368 0.000002690 0.000001203 31 6 0.000001385 0.000002586 0.000001058 32 1 0.000006295 -0.000006368 -0.000001576 33 1 0.000006553 0.000000887 0.000001204 34 1 -0.000001275 -0.000001081 -0.000000702 35 1 -0.000000102 0.000004575 0.000001711 36 1 0.000000105 0.000004549 0.000001761 37 1 0.000000106 0.000001447 0.000000548 38 1 -0.000000829 -0.000001744 -0.000000723 39 1 -0.000004251 -0.000005657 -0.000002697 40 1 -0.000003401 -0.000002449 -0.000001347 41 1 -0.000002168 -0.000002068 -0.000001055 42 1 -0.000000078 0.000001114 0.000000418 43 1 0.000002361 0.000004063 0.000001866 44 1 0.000003866 0.000002251 0.000001373 45 1 0.000003031 -0.000000001 0.000000401 46 1 -0.000004798 0.000001710 0.000000011 47 1 -0.000004746 0.000004844 0.000001203 48 1 -0.000003980 0.000003368 0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007173 RMS 0.000002682 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 0.000000040 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 97 DE= 3.27D-11 DEPred=-3.23D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00232 0.00283 0.00358 0.00688 Eigenvalues --- 0.00846 0.01138 0.01377 0.01690 0.01774 Eigenvalues --- 0.01826 0.01896 0.01963 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02275 0.02282 0.02293 Eigenvalues --- 0.02306 0.02311 0.02320 0.02332 0.02554 Eigenvalues --- 0.02599 0.02701 0.03480 0.03845 0.04750 Eigenvalues --- 0.04845 0.04985 0.05387 0.05458 0.05591 Eigenvalues --- 0.05697 0.05920 0.06006 0.06531 0.06982 Eigenvalues --- 0.07566 0.08246 0.08475 0.09618 0.12759 Eigenvalues --- 0.14783 0.15536 0.15841 0.15902 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16021 0.16081 0.16169 0.16624 0.17193 Eigenvalues --- 0.19205 0.19470 0.20966 0.22047 0.22276 Eigenvalues --- 0.22847 0.22924 0.23148 0.23659 0.24066 Eigenvalues --- 0.24364 0.24669 0.24897 0.24998 0.25044 Eigenvalues --- 0.25298 0.25629 0.25813 0.26574 0.26721 Eigenvalues --- 0.29504 0.29994 0.30593 0.31245 0.32578 Eigenvalues --- 0.33763 0.34207 0.34856 0.34952 0.34999 Eigenvalues --- 0.35058 0.35121 0.35371 0.35846 0.35950 Eigenvalues --- 0.35987 0.36005 0.36048 0.36054 0.36183 Eigenvalues --- 0.36407 0.36496 0.36658 0.37240 0.38546 Eigenvalues --- 0.39314 0.40460 0.41710 0.42437 0.42929 Eigenvalues --- 0.43263 0.43926 0.46105 0.46255 0.46870 Eigenvalues --- 0.47023 0.47329 0.47635 0.48095 0.48348 Eigenvalues --- 0.48841 0.49434 0.50732 0.52278 0.52896 Eigenvalues --- 0.53505 0.53738 0.54602 0.55828 0.60204 Eigenvalues --- 0.63575 0.67529 1.29200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.12706604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00197231D-03 Quartic linear search produced a step of -0.78565. 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 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 -0.00000 0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 -0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 -0.00000 0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 0.00000 1.78528 A8 1.95813 -0.00000 -0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 -0.00000 0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 0.00000 1.92738 A13 2.13889 0.00000 -0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97148 A16 1.87821 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 -0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 -0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 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 0.000248 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.836281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102889 6.706428 2 9 0 -1.699285 11.030189 3.033308 3 9 0 2.320441 9.171559 -0.074982 4 8 0 1.177587 8.315617 4.491150 5 7 0 1.079827 11.286295 4.981163 6 7 0 2.364988 11.070297 5.328404 7 7 0 2.159987 13.023989 4.212445 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576363 4.014578 12.029173 10 6 0 2.968590 12.139610 4.846989 11 6 0 0.978612 12.447409 4.314593 12 6 0 0.046875 10.313652 5.240526 13 6 0 0.063546 9.133611 4.239016 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261707 7.089064 3.486863 16 6 0 -1.427502 7.895023 5.824002 17 6 0 -2.170438 7.374856 8.072037 18 6 0 -0.877056 7.027933 7.795432 19 6 0 2.820368 4.524936 11.313511 20 6 0 0.069206 6.385526 8.712603 21 6 0 -0.208774 6.272149 10.078872 22 6 0 0.686827 5.661139 10.934426 23 6 0 1.889664 5.153219 10.432860 24 6 0 2.180747 5.263805 9.070530 25 6 0 1.275245 5.874552 8.223244 26 6 0 0.192235 9.629929 2.811445 27 6 0 1.221023 9.172607 1.994434 28 6 0 1.316978 9.629083 0.693064 29 6 0 0.422667 10.534030 0.153051 30 6 0 -0.605858 11.000343 0.960007 31 6 0 -0.699054 10.542216 2.258819 32 1 0 4.029060 12.289112 4.964844 33 1 0 0.039485 12.822851 3.943722 34 1 0 0.993771 7.855479 5.327943 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727313 7.232104 8.981715 37 1 0 -1.126476 6.675072 10.482843 38 1 0 0.465407 5.580125 11.988534 39 1 0 3.109658 4.870344 8.684121 40 1 0 1.494066 5.954974 7.169060 41 1 0 1.937970 8.466347 2.381135 42 1 0 0.532954 10.865627 -0.868452 43 1 0 -1.330838 11.713239 0.596388 44 1 0 -0.907605 10.831391 5.208779 45 1 0 0.198753 9.920694 6.242959 46 1 0 -0.410905 6.452189 3.721444 47 1 0 -2.176928 6.517084 3.627400 48 1 0 -1.196963 7.386876 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848553 0.000000 3 F 8.626008 5.410560 0.000000 4 O 4.647504 4.215518 4.784173 0.000000 5 N 5.382288 3.403409 5.619238 3.012407 0.000000 6 N 6.200823 4.667696 5.727458 3.114350 1.348655 7 N 7.487676 4.501065 5.766193 4.817836 2.185693 8 N 2.551119 5.225417 7.391477 2.794646 4.523123 9 N 9.328490 12.568883 13.216745 9.004157 10.430004 10 C 7.363529 5.129260 5.784049 4.237598 2.076915 11 C 6.297480 3.289580 5.639154 4.140347 1.342665 12 C 3.966708 2.904189 5.893056 2.414998 1.442322 13 C 3.993438 2.856276 4.868840 1.404911 2.493522 14 C 2.844564 3.066288 5.789367 2.437289 3.822759 15 C 3.753056 3.991197 5.464001 2.909155 5.033136 16 C 1.731274 4.206080 7.104551 2.956330 4.300907 17 C 1.711941 6.242775 9.474706 4.991699 5.951225 18 C 2.538429 6.274706 8.761423 4.098532 5.466547 19 C 8.171747 11.458942 12.310110 7.975751 9.425714 20 C 3.975516 7.546843 9.489556 4.772255 6.241997 21 C 4.688369 8.631370 10.858373 6.109042 7.265589 22 C 6.059778 9.846212 11.670425 6.985907 8.199888 23 C 6.749153 10.108051 11.258214 6.768437 8.245693 24 C 6.283957 9.206187 9.946379 5.593801 7.362427 25 C 4.971844 7.897079 8.990175 4.460590 6.311595 26 C 5.203819 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613595 2.343332 2.640059 3.661716 28 C 7.502883 4.066654 1.343935 4.021204 4.603301 29 C 7.740381 3.611749 2.347312 4.930554 4.930358 30 C 6.833071 2.344152 3.602620 4.780941 4.369553 31 C 5.530500 1.355880 4.054957 3.669173 3.336050 32 H 8.282705 6.174921 6.167525 4.913649 3.115106 33 H 6.210111 2.658159 5.889369 4.680824 2.125935 34 H 4.140272 4.753597 5.716967 0.972490 3.449371 35 H 2.844579 2.359428 6.089888 3.348575 4.011816 36 H 2.442512 7.132029 10.548225 6.048753 6.850926 37 H 4.410669 8.648163 11.383381 6.625744 7.509968 38 H 6.753321 10.704445 12.722734 8.012545 9.057655 39 H 7.106749 9.643719 9.790056 5.760539 7.680920 40 H 4.914956 7.284212 7.969031 3.583852 5.777670 41 H 6.501522 4.497581 2.583818 2.247903 3.930478 42 H 8.764327 4.498188 2.587387 5.970213 5.890164 43 H 7.268916 2.557516 4.499190 5.745015 5.021936 44 H 3.696894 2.323564 6.410417 3.345464 2.051494 45 H 3.624443 3.890422 6.706649 2.569674 2.057494 46 H 4.224058 4.805366 5.409997 2.566733 5.213229 47 H 3.538581 4.577030 6.401578 3.903019 5.931652 48 H 4.648405 3.725029 4.678870 3.271169 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849089 6.687458 0.000000 9 N 9.805656 12.011529 7.606902 0.000000 10 C 1.318912 1.355953 6.150975 10.861367 0.000000 11 C 2.201429 1.318532 5.760406 11.720738 2.082834 12 C 2.440057 3.587216 3.289162 9.910667 3.467768 13 C 3.199086 4.419367 2.954257 9.961472 4.224327 14 C 4.643881 5.818385 2.463368 10.008401 5.715316 15 C 5.691608 6.888962 3.133182 10.287392 6.727063 16 C 4.971012 6.463241 1.301480 8.865701 6.188433 17 C 6.461725 8.097020 2.300805 7.744424 7.714494 18 C 5.739144 7.616699 1.376340 6.843815 7.043547 19 C 8.880914 11.094825 6.465147 1.159381 9.991053 20 C 6.218559 8.288062 2.455724 5.377841 7.513912 21 C 7.225885 9.252747 3.729502 4.819497 8.479112 22 C 7.968857 10.078035 4.867716 3.501293 9.177904 23 C 7.828998 10.035719 5.070848 2.586439 9.009756 24 C 6.910340 9.155429 4.228681 3.501696 8.107755 25 C 6.046767 8.245224 2.849258 4.820761 7.315563 26 C 3.623616 4.165872 4.410382 11.311542 4.260291 27 C 4.003154 4.542507 5.168119 11.526008 4.471484 28 C 4.966065 4.962065 6.510770 12.850480 5.126954 29 C 5.553780 5.069207 7.179011 13.910115 5.576080 30 C 5.283343 4.724764 6.658582 13.741117 5.402151 31 C 4.369162 4.260278 5.336465 12.503962 4.764652 32 H 2.094474 2.144663 6.881634 10.889333 1.077422 33 H 3.224400 2.146904 6.089154 12.468748 3.140440 34 H 3.495038 5.414600 1.963203 8.144248 4.741836 35 H 5.064012 5.867501 3.314919 10.914582 6.006626 36 H 7.349144 8.954192 3.340512 7.705569 8.580377 37 H 7.620798 9.509336 4.075695 5.620147 8.854016 38 H 8.837856 10.897259 5.825662 3.482906 10.014710 39 H 7.089061 9.347710 4.861876 3.484181 8.221053 40 H 5.505729 7.691294 2.492031 5.632210 6.768749 41 H 3.955919 4.916816 4.920312 10.751150 4.542629 42 H 6.465235 5.755109 8.247496 14.918041 6.342052 43 H 6.038582 5.194207 7.413560 14.630740 6.060897 44 H 3.283481 3.900037 3.763854 10.634504 4.106971 45 H 2.617359 4.195219 2.695286 8.931446 3.813701 46 H 5.622706 7.073834 2.924805 9.531978 6.710782 47 H 6.652380 7.841614 3.442804 10.485832 7.718585 48 H 5.881079 6.795663 4.132932 11.228231 6.762015 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549942 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054481 4.644400 4.772416 3.903910 4.683086 18 C 6.703019 4.263465 4.238715 3.656581 4.326137 19 C 10.730448 8.836438 8.881916 8.881634 9.192090 20 C 7.544265 5.242708 5.250236 4.912800 5.438258 21 C 8.530571 6.309413 6.508920 6.131032 6.725370 22 C 9.484766 7.380780 7.568028 7.321330 7.829556 23 C 9.563913 7.548925 7.585640 7.508452 7.869277 24 C 8.698749 6.687547 6.542283 6.558380 6.808774 25 C 7.652973 5.487359 5.288076 5.200206 5.508582 26 C 3.288774 2.527655 1.516856 2.516161 3.004353 27 C 4.020725 3.635618 2.525752 3.555134 3.568255 28 C 4.601404 4.770871 3.793463 4.696251 4.572376 29 C 4.613949 5.106093 4.334196 5.072473 5.081260 30 C 3.982184 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119503 6.636150 7.564202 33 H 1.077247 2.824506 3.701117 4.708872 5.897299 34 H 4.702439 2.635691 1.919558 2.480670 3.010672 35 H 4.635096 2.753794 2.157522 1.089632 2.153933 36 H 7.919300 5.584670 5.822182 4.936931 5.688748 37 H 8.706238 6.488289 6.815126 6.306690 7.009523 38 H 10.310787 8.253305 8.534856 8.253691 8.805579 39 H 9.002558 7.132221 6.871186 7.025578 7.144441 40 H 7.110935 4.981132 4.553601 4.566512 4.736984 41 H 4.528519 3.894213 2.722211 3.780571 3.654788 42 H 5.437334 6.153094 5.413544 6.115783 6.037550 43 H 4.438199 5.042317 4.676273 5.095197 5.453680 44 H 2.639867 1.086321 2.183123 2.664025 4.134658 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182657 4.174694 2.771825 2.157773 1.088349 47 H 6.752661 4.686300 3.498573 2.163571 1.088366 48 H 5.818004 4.236220 2.805291 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709261 1.398247 26 C 3.835225 6.192044 5.723101 10.259297 6.735351 27 C 4.828302 7.188266 6.530937 10.535841 7.363986 28 C 6.071710 8.467163 7.875493 11.878822 8.740171 29 C 6.522819 8.911505 8.508112 12.900157 9.518453 30 C 5.828942 8.134681 7.910538 12.683255 9.047374 31 C 4.499867 6.781640 6.560179 11.427224 7.714896 32 H 7.058345 8.499314 7.730602 10.101928 8.036072 33 H 5.474577 7.183829 7.018318 11.441263 8.011383 34 H 2.471882 4.215836 3.205203 7.089147 3.804143 35 H 2.117586 4.259727 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718738 2.721930 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032372 2.676902 4.580454 2.144324 41 H 4.848314 7.103291 6.269611 9.803097 6.921675 42 H 7.580028 9.971267 9.580131 13.922531 10.586925 43 H 6.474262 8.683998 8.601409 13.555845 9.809056 44 H 3.044840 4.662685 4.599782 9.536085 5.744271 45 H 2.631269 3.929362 3.454794 7.854781 4.314317 46 H 2.745177 4.782775 4.140792 8.473188 5.014641 47 H 2.699151 4.526657 4.395807 9.381787 5.560730 48 H 3.427842 5.713708 5.375098 10.150638 6.475170 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015672 9.054211 9.000454 7.886277 6.675578 27 C 8.707187 9.619731 9.370677 8.140696 7.048275 28 C 10.084162 11.001235 10.734289 9.485973 8.414384 29 C 10.820548 11.834394 11.695285 10.506548 9.357651 30 C 10.279455 11.387149 11.408393 10.317636 9.086632 31 C 8.923401 10.050460 10.127078 9.085939 7.826833 32 H 8.961939 9.525568 9.241059 8.344331 7.703716 33 H 8.978496 10.028914 10.215446 9.381276 8.253500 34 H 5.150182 6.028432 5.845085 4.704535 3.519385 35 H 6.802332 8.064113 8.377915 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287230 9.088088 8.706862 7.420460 6.425484 42 H 11.895130 12.900322 12.735460 11.527315 10.398114 43 H 10.990086 12.148000 12.254048 11.213274 9.952430 44 H 6.707672 7.877611 8.207154 7.446412 6.198555 45 H 5.309632 6.355461 6.568354 5.797420 4.631590 46 H 6.363189 7.338793 7.212701 6.061488 4.841794 47 H 6.749453 7.894705 8.044351 7.084328 5.783782 48 H 7.780923 8.868492 8.852809 7.736623 6.467077 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140973 5.140138 5.716577 6.264163 6.259561 33 H 3.391184 4.303491 4.732749 4.444628 3.555356 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709453 3.938094 4.876509 4.949464 4.038497 36 H 7.235023 8.256936 9.529088 9.938329 9.113067 37 H 8.325895 9.154317 10.513630 11.135349 10.472030 38 H 10.034664 10.647014 12.029417 12.830497 12.335103 39 H 8.102674 8.174859 9.471869 10.586615 10.537736 40 H 5.847125 6.099547 7.447749 8.446303 8.271503 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236261 4.262822 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360046 3.611983 4.716919 5.485407 5.324401 47 H 3.996063 4.611339 5.522883 5.913108 5.448197 48 H 2.664157 3.039029 3.795491 4.215035 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720951 0.000000 33 H 2.930125 4.152623 0.000000 34 H 4.416303 5.385343 5.244188 0.000000 35 H 2.803855 7.005391 4.399704 3.489749 0.000000 36 H 7.763247 9.346504 8.018291 5.252153 5.199633 37 H 9.097915 9.409852 9.050677 5.697526 6.828509 38 H 10.983882 10.346126 10.833166 7.058319 8.936545 39 H 9.378749 8.349637 9.753959 4.965072 8.038299 40 H 7.068454 7.169803 7.725694 2.692940 5.585119 41 H 3.358287 5.065742 5.002504 3.154101 4.414041 42 H 3.376724 6.948123 5.218357 6.904249 5.946838 43 H 2.129348 6.938555 3.783340 6.532513 4.530010 44 H 2.971427 5.153165 2.542294 3.533480 2.451460 45 H 4.131068 4.681264 3.705991 2.394665 3.255358 46 H 4.353232 7.438347 6.390430 2.554051 3.054014 47 H 4.500979 8.580172 6.691430 3.838812 2.508829 48 H 3.199624 7.596615 5.773573 3.653526 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264144 0.000000 38 H 4.686519 2.449511 0.000000 39 H 6.303705 4.943408 4.291269 0.000000 40 H 4.768314 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845178 10.139075 7.350628 5.424784 42 H 10.993526 12.213368 13.901193 11.568685 9.467833 43 H 9.609600 11.098058 13.062257 11.487151 9.183557 44 H 5.522793 6.718530 8.684816 7.984390 5.778422 45 H 4.826092 5.501537 7.205780 6.319705 4.273457 46 H 5.800385 6.802811 8.359019 6.286872 3.970163 47 H 5.429813 6.937255 8.818639 7.498678 5.131814 48 H 6.718284 8.072713 9.857301 7.990336 5.624784 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372013 6.437115 6.187964 4.651482 4.331311 47 H 4.720719 6.816595 6.074778 4.767094 4.906075 48 H 3.316135 5.104177 4.705442 4.427655 4.776656 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971271151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572765062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000011 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 627. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000007 0.000005344 0.000002039 2 9 0.000002766 0.000004158 0.000001960 3 9 -0.000002606 -0.000002181 -0.000001122 4 8 -0.000001051 -0.000001276 -0.000000597 5 7 0.000004625 -0.000001272 0.000000187 6 7 0.000004489 -0.000003570 -0.000000862 7 7 0.000007059 -0.000002957 -0.000000153 8 7 -0.000001417 0.000001209 0.000000367 9 7 -0.000003620 -0.000007188 -0.000003253 10 6 0.000005886 -0.000004531 -0.000000897 11 6 0.000006166 -0.000000652 0.000000493 12 6 0.000002956 0.000000516 0.000000605 13 6 0.000000369 0.000000643 0.000000406 14 6 -0.000001085 0.000003051 0.000000985 15 6 -0.000003873 0.000003245 0.000000731 16 6 -0.000000808 0.000002985 0.000001066 17 6 -0.000000265 0.000003828 0.000001452 18 6 -0.000001041 0.000001585 0.000000294 19 6 -0.000002945 -0.000005868 -0.000002395 20 6 -0.000001587 -0.000000285 -0.000000288 21 6 -0.000000949 -0.000000149 -0.000000222 22 6 -0.000001499 -0.000001831 -0.000000868 23 6 -0.000002651 -0.000003868 -0.000001871 24 6 -0.000003341 -0.000004066 -0.000002112 25 6 -0.000002836 -0.000002214 -0.000001244 26 6 0.000000211 0.000000856 0.000000389 27 6 -0.000001078 -0.000000785 -0.000000544 28 6 -0.000001200 -0.000000631 -0.000000433 29 6 0.000000006 0.000001065 0.000000448 30 6 0.000001428 0.000002693 0.000001105 31 6 0.000001339 0.000002643 0.000001126 32 1 0.000006284 -0.000006384 -0.000001591 33 1 0.000006525 0.000000860 0.000001201 34 1 -0.000001249 -0.000001093 -0.000000592 35 1 -0.000000084 0.000004643 0.000001719 36 1 0.000000078 0.000004580 0.000001734 37 1 0.000000096 0.000001391 0.000000541 38 1 -0.000000834 -0.000001764 -0.000000737 39 1 -0.000004256 -0.000005636 -0.000002688 40 1 -0.000003386 -0.000002440 -0.000001347 41 1 -0.000002160 -0.000002106 -0.000001062 42 1 -0.000000094 0.000001121 0.000000431 43 1 0.000002377 0.000004061 0.000001867 44 1 0.000003848 0.000002234 0.000001329 45 1 0.000002978 0.000000073 0.000000444 46 1 -0.000004806 0.000001723 0.000000008 47 1 -0.000004756 0.000004839 0.000001212 48 1 -0.000004018 0.000003403 0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007188 RMS 0.000002681 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 0.000000040 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 98 DE= 8.64D-12 DEPred=-1.84D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00145 0.00233 0.00311 0.00365 0.00689 Eigenvalues --- 0.00848 0.01144 0.01380 0.01690 0.01775 Eigenvalues --- 0.01828 0.01902 0.01964 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02244 Eigenvalues --- 0.02253 0.02257 0.02275 0.02282 0.02293 Eigenvalues --- 0.02306 0.02311 0.02321 0.02333 0.02581 Eigenvalues --- 0.02601 0.02707 0.03480 0.03866 0.04754 Eigenvalues --- 0.04847 0.04991 0.05389 0.05463 0.05594 Eigenvalues --- 0.05698 0.05952 0.06035 0.06541 0.07038 Eigenvalues --- 0.07574 0.08283 0.08496 0.09628 0.12776 Eigenvalues --- 0.14856 0.15573 0.15860 0.15902 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16015 Eigenvalues --- 0.16021 0.16084 0.16169 0.16654 0.17200 Eigenvalues --- 0.19226 0.19474 0.21040 0.22047 0.22271 Eigenvalues --- 0.22864 0.22916 0.23167 0.23662 0.24058 Eigenvalues --- 0.24381 0.24674 0.24897 0.24999 0.25040 Eigenvalues --- 0.25303 0.25617 0.25831 0.26599 0.26736 Eigenvalues --- 0.29556 0.29998 0.30625 0.31279 0.32630 Eigenvalues --- 0.33764 0.34164 0.34863 0.34957 0.35007 Eigenvalues --- 0.35064 0.35123 0.35373 0.35848 0.35950 Eigenvalues --- 0.35988 0.36005 0.36050 0.36056 0.36188 Eigenvalues --- 0.36407 0.36495 0.36658 0.37267 0.38536 Eigenvalues --- 0.39348 0.40500 0.41705 0.42448 0.42934 Eigenvalues --- 0.43284 0.44000 0.46103 0.46250 0.46890 Eigenvalues --- 0.47120 0.47332 0.47636 0.48104 0.48345 Eigenvalues --- 0.48842 0.49476 0.50752 0.52277 0.52954 Eigenvalues --- 0.53597 0.53735 0.54608 0.55827 0.60205 Eigenvalues --- 0.63583 0.67471 1.29210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.64617332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40924 0.59076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 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0.00094 D98 -3.13371 -0.00000 0.00000 0.00000 0.00000 -3.13371 D99 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 -0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 -0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 -0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 0.00000 0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D109 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 -0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 -0.00000 -0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.642108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102864 6.706418 2 9 0 -1.699272 11.030198 3.033323 3 9 0 2.320431 9.171559 -0.074990 4 8 0 1.177584 8.315597 4.491140 5 7 0 1.079840 11.286282 4.981158 6 7 0 2.365009 11.070273 5.328361 7 7 0 2.159986 13.023987 4.212445 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576366 4.014612 12.029192 10 6 0 2.968602 12.139594 4.846951 11 6 0 0.978611 12.447410 4.314612 12 6 0 0.046891 10.313638 5.240530 13 6 0 0.063549 9.133602 4.239015 14 6 0 -1.257827 8.318817 4.395545 15 6 0 -1.261724 7.089069 3.486856 16 6 0 -1.427505 7.895018 5.824001 17 6 0 -2.170448 7.374833 8.072029 18 6 0 -0.877061 7.027925 7.795429 19 6 0 2.820370 4.524961 11.313526 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208791 6.272128 10.078869 22 6 0 0.686811 5.661127 10.934427 23 6 0 1.889665 5.153236 10.432871 24 6 0 2.180762 5.263843 9.070545 25 6 0 1.275258 5.874582 8.223255 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221019 9.172601 1.994429 28 6 0 1.316974 9.629086 0.693062 29 6 0 0.422668 10.534042 0.153057 30 6 0 -0.605851 11.000357 0.960019 31 6 0 -0.699047 10.542224 2.258828 32 1 0 4.029076 12.289090 4.964781 33 1 0 0.039476 12.822862 3.943773 34 1 0 0.993770 7.855464 5.327936 35 1 0 -2.085063 8.974375 4.124949 36 1 0 -2.727326 7.232073 8.981703 37 1 0 -1.126507 6.675027 10.482833 38 1 0 0.465380 5.580097 11.988531 39 1 0 3.109685 4.870405 8.684143 40 1 0 1.494090 5.955019 7.169074 41 1 0 1.937962 8.466335 2.381123 42 1 0 0.532954 10.865645 -0.868444 43 1 0 -1.330827 11.713262 0.596407 44 1 0 -0.907588 10.831378 5.208795 45 1 0 0.198780 9.920677 6.242960 46 1 0 -0.410925 6.452186 3.721429 47 1 0 -2.176948 6.517095 3.627395 48 1 0 -1.196983 7.386886 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848561 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382311 3.403396 5.619231 3.012415 0.000000 6 N 6.200858 4.667675 5.727417 3.114347 1.348655 7 N 7.487695 4.501043 5.766198 4.817855 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523118 9 N 9.328490 12.568869 13.216758 9.004157 10.429986 10 C 7.363560 5.129235 5.784018 4.237606 2.076915 11 C 6.297493 3.289567 5.639175 4.140367 1.342665 12 C 3.966729 2.904188 5.893054 2.414999 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753042 3.991196 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242777 9.474711 4.991705 5.951243 18 C 2.538429 6.274701 8.761428 4.098535 5.466552 19 C 8.171747 11.458928 12.310123 7.975751 9.425698 20 C 3.975516 7.546835 9.489564 4.772257 6.241994 21 C 4.688368 8.631366 10.858385 6.109052 7.265602 22 C 6.059777 9.846206 11.670438 6.985915 8.199894 23 C 6.749153 10.108039 11.258225 6.768437 8.245680 24 C 6.283958 9.206170 9.946385 5.593792 7.362397 25 C 4.971845 7.897063 8.990179 4.460580 6.311568 26 C 5.203825 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661711 28 C 7.502887 4.066654 1.343935 4.021204 4.603293 29 C 7.740385 3.611749 2.347312 4.930554 4.930345 30 C 6.833076 2.344152 3.602620 4.780941 4.369539 31 C 5.530506 1.355880 4.054957 3.669173 3.336037 32 H 8.282740 6.174893 6.167476 4.913653 3.115106 33 H 6.210113 2.658158 5.889416 4.680848 2.125936 34 H 4.140280 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011810 36 H 2.442511 7.132032 10.548230 6.048760 6.850948 37 H 4.410667 8.648166 11.383395 6.625759 7.509998 38 H 6.753319 10.704442 12.722750 8.012557 9.057670 39 H 7.106751 9.643697 9.790060 5.760524 7.680876 40 H 4.914959 7.284192 7.969030 3.583830 5.777625 41 H 6.501526 4.497581 2.583818 2.247903 3.930478 42 H 8.764330 4.498188 2.587387 5.970213 5.890150 43 H 7.268921 2.557516 4.499190 5.745016 5.021919 44 H 3.696907 2.323568 6.410420 3.345464 2.051494 45 H 3.624477 3.890425 6.706644 2.569671 2.057496 46 H 4.224047 4.805364 5.410000 2.566733 5.213232 47 H 3.538558 4.577029 6.401583 3.903018 5.931651 48 H 4.648392 3.725027 4.678876 3.271170 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805655 12.011516 7.606904 0.000000 10 C 1.318912 1.355953 6.150979 10.861367 0.000000 11 C 2.201430 1.318532 5.760398 11.720715 2.082834 12 C 2.440057 3.587216 3.289149 9.910643 3.467768 13 C 3.199077 4.419372 2.954252 9.961466 4.224324 14 C 4.643877 5.818384 2.463369 10.008405 5.715313 15 C 5.691601 6.888965 3.133193 10.287415 6.727059 16 C 4.971023 6.463244 1.301480 8.865702 6.188442 17 C 6.461762 8.097036 2.300805 7.744424 7.714526 18 C 5.739165 7.616705 1.376340 6.843816 7.043565 19 C 8.880915 11.094814 6.465149 1.159381 9.991056 20 C 6.218575 8.288062 2.455724 5.377842 7.513926 21 C 7.225923 9.252764 3.729503 4.819497 8.479148 22 C 7.968889 10.078046 4.867718 3.501293 9.177934 23 C 7.829003 10.035711 5.070850 2.586439 9.009762 24 C 6.910320 9.155404 4.228682 3.501697 8.107737 25 C 6.046749 8.245201 2.849258 4.820761 7.315547 26 C 3.623589 4.165871 4.410381 11.311539 4.260272 27 C 4.003121 4.542513 5.168121 11.526013 4.471462 28 C 4.966025 4.962064 6.510772 12.850487 5.126922 29 C 5.553738 5.069194 7.179011 13.910117 5.576040 30 C 5.283305 4.724744 6.658580 13.741112 5.402112 31 C 4.369132 4.260263 5.336462 12.503955 4.764622 32 H 2.094474 2.144663 6.881642 10.889345 1.077422 33 H 3.224400 2.146904 6.089140 12.468715 3.140440 34 H 3.495039 5.414611 1.963203 8.144248 4.741844 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349188 8.954212 3.340512 7.705568 8.580416 37 H 7.620857 9.509369 4.075697 5.620147 8.854072 38 H 8.837901 10.897280 5.825664 3.482906 10.014754 39 H 7.089018 9.347669 4.861877 3.484182 8.221014 40 H 5.505684 7.691254 2.492031 5.632210 6.768709 41 H 3.955892 4.916831 4.920316 10.751159 4.542616 42 H 6.465191 5.755094 8.247497 14.918044 6.342008 43 H 6.038546 5.194180 7.413557 14.630732 6.060856 44 H 3.283483 3.900033 3.763833 10.634471 4.106971 45 H 2.617368 4.195219 2.695274 8.931415 3.813706 46 H 5.622701 7.073843 2.924820 9.532008 6.710784 47 H 6.652375 7.841615 3.442817 10.485859 7.718582 48 H 5.881065 6.795665 4.132942 11.228255 6.762005 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438660 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054487 4.644411 4.772421 3.903910 4.683081 18 C 6.703016 4.263462 4.238715 3.656582 4.326142 19 C 10.730427 8.836416 8.881911 8.881638 9.192111 20 C 7.544255 5.242696 5.250233 4.912801 5.438270 21 C 8.530574 6.309414 6.508924 6.131034 6.725377 22 C 9.484764 7.380774 7.568030 7.321332 7.829567 23 C 9.563894 7.548905 7.585635 7.508455 7.869296 24 C 8.698718 6.687515 6.542271 6.558382 6.808799 25 C 7.652945 5.487327 5.288064 5.200208 5.508605 26 C 3.288785 2.527655 1.516856 2.516161 3.004354 27 C 4.020744 3.635617 2.525752 3.555135 3.568257 28 C 4.601421 4.770869 3.793463 4.696252 4.572380 29 C 4.613957 5.106091 4.334196 5.072474 5.081263 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701133 4.708876 5.897311 34 H 4.702449 2.635686 1.919557 2.480673 3.010679 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919309 5.584685 5.822189 4.936930 5.688741 37 H 8.706255 6.488305 6.815137 6.306692 7.009523 38 H 10.310792 8.253306 8.534862 8.253694 8.805587 39 H 9.002516 7.132178 6.871169 7.025580 7.144472 40 H 7.110895 4.981088 4.553580 4.566515 4.737015 41 H 4.528542 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037553 43 H 4.438190 5.042315 4.676273 5.095198 5.453681 44 H 2.639862 1.086321 2.183123 2.664020 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182668 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714121 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140473 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828304 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467167 7.875497 11.878828 8.740176 29 C 6.522821 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047372 31 C 4.499867 6.781643 6.560178 11.427218 7.714892 32 H 7.058357 8.499353 7.730628 10.101942 8.036096 33 H 5.474572 7.183821 7.018304 11.441232 8.011362 34 H 2.471885 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825318 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032374 2.676903 4.580454 2.144324 41 H 4.848317 7.103296 6.269616 9.803106 6.921682 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684000 8.601407 13.555838 9.809053 44 H 3.044832 4.662685 4.599768 9.536053 5.744249 45 H 2.631277 3.929383 3.454795 7.854752 4.314304 46 H 2.745178 4.782773 4.140801 8.473217 5.014658 47 H 2.699150 4.526646 4.395812 9.381813 5.560743 48 H 3.427843 5.713703 5.375103 10.150661 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015677 9.054214 9.000452 7.886269 6.675569 27 C 8.707197 9.619740 9.370682 8.140695 7.048273 28 C 10.084171 11.001244 10.734295 9.485974 8.414384 29 C 10.820554 11.834400 11.695286 10.506545 9.357648 30 C 10.279457 11.387150 11.408389 10.317628 9.086625 31 C 8.923402 10.050459 10.127072 9.085928 7.826822 32 H 8.961989 9.525613 9.241076 8.344319 7.703706 33 H 8.978483 10.028895 10.215417 9.381240 8.253467 34 H 5.150191 6.028439 5.845085 4.704527 3.519375 35 H 6.802330 8.064111 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287242 9.088101 8.706870 7.420463 6.425486 42 H 11.895136 12.900328 12.735462 11.527314 10.398112 43 H 10.990086 12.147999 12.254041 11.213264 9.952421 44 H 6.707660 7.877593 8.207124 7.446373 6.198518 45 H 5.309635 6.355455 6.568328 5.797378 4.631551 46 H 6.363200 7.338810 7.212727 6.061521 4.841826 47 H 6.749457 7.894715 8.044374 7.084360 5.783812 48 H 7.780930 8.868503 8.852829 7.736648 6.467100 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140947 5.140105 5.716529 6.264109 6.259513 33 H 3.391215 4.303532 4.732793 4.444666 3.555384 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529092 9.938332 9.113070 37 H 8.325905 9.154330 10.513643 11.135359 10.472037 38 H 10.034671 10.647026 12.029429 12.830505 12.335106 39 H 8.102661 8.174854 9.471866 10.586609 10.537724 40 H 5.847110 6.099538 7.447743 8.446295 8.271491 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196982 5.175522 5.236265 4.262827 45 H 3.443816 4.433351 5.668929 6.124807 5.451844 46 H 3.360046 3.611984 4.716920 5.485408 5.324401 47 H 3.996065 4.611342 5.522888 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215039 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720915 0.000000 33 H 2.930148 4.152623 0.000000 34 H 4.416303 5.385351 5.244200 0.000000 35 H 2.803854 7.005380 4.399699 3.489750 0.000000 36 H 7.763250 9.346553 8.018283 5.252160 5.199632 37 H 9.097922 9.409922 9.050674 5.697541 6.828508 38 H 10.983884 10.346187 10.833152 7.058330 8.936544 39 H 9.378734 8.349600 9.753916 4.965058 8.038298 40 H 7.068438 7.169765 7.725655 2.692917 5.585119 41 H 3.358287 5.065718 5.002545 3.154103 4.414042 42 H 3.376724 6.948063 5.218395 6.904251 5.946839 43 H 2.129348 6.938503 3.783359 6.532513 4.530010 44 H 2.971431 5.153166 2.542286 3.533472 2.451455 45 H 4.131067 4.681270 3.705984 2.394657 3.255364 46 H 4.353231 7.438345 6.390447 2.554060 3.054014 47 H 4.500980 8.580167 6.691437 3.838818 2.508829 48 H 3.199625 7.596601 5.773591 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303707 4.943407 4.291270 0.000000 40 H 4.768317 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845194 10.139090 7.350626 5.424777 42 H 10.993529 12.213378 13.901202 11.568681 9.467827 43 H 9.609602 11.098062 13.062258 11.487137 9.183544 44 H 5.522796 6.718531 8.684804 7.984343 5.778377 45 H 4.826116 5.501559 7.205783 6.319652 4.273402 46 H 5.800380 6.802815 8.359032 6.286912 3.970204 47 H 5.429799 6.937247 8.818643 7.498719 5.131856 48 H 6.718277 8.072713 9.857310 7.990367 5.624813 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372015 6.437117 6.187964 4.651478 4.331314 47 H 4.720722 6.816600 6.074781 4.767089 4.906081 48 H 3.316140 5.104181 4.705443 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973023422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574517286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000015 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2850 1575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2726 373. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000168 0.000005390 0.000002047 2 9 0.000002839 0.000004109 0.000001903 3 9 -0.000002494 -0.000002231 -0.000001212 4 8 -0.000001015 -0.000001256 -0.000000643 5 7 0.000004417 -0.000001189 0.000000126 6 7 0.000004282 -0.000003508 -0.000000710 7 7 0.000007114 -0.000002918 -0.000000156 8 7 -0.000001396 0.000001160 0.000000213 9 7 -0.000003538 -0.000007256 -0.000003186 10 6 0.000006057 -0.000004413 -0.000000971 11 6 0.000006158 -0.000001006 0.000000501 12 6 0.000003034 0.000000612 0.000000612 13 6 0.000000217 0.000000824 0.000000255 14 6 -0.000001072 0.000003031 0.000001001 15 6 -0.000003845 0.000003274 0.000000711 16 6 -0.000000948 0.000003128 0.000000937 17 6 -0.000000276 0.000003820 0.000001399 18 6 -0.000001101 0.000001571 0.000000600 19 6 -0.000003153 -0.000005718 -0.000002588 20 6 -0.000001606 -0.000000291 -0.000000309 21 6 -0.000000863 -0.000000110 -0.000000171 22 6 -0.000001417 -0.000001880 -0.000000883 23 6 -0.000002655 -0.000003878 -0.000001819 24 6 -0.000003309 -0.000004101 -0.000002009 25 6 -0.000002857 -0.000002295 -0.000001228 26 6 0.000000136 0.000000899 0.000000291 27 6 -0.000001288 -0.000000705 -0.000000321 28 6 -0.000001205 -0.000000637 -0.000000383 29 6 -0.000000027 0.000001100 0.000000388 30 6 0.000001300 0.000002699 0.000001308 31 6 0.000001546 0.000002451 0.000001206 32 1 0.000006301 -0.000006394 -0.000001576 33 1 0.000006588 0.000000864 0.000001197 34 1 -0.000001256 -0.000001149 -0.000000577 35 1 -0.000000057 0.000004539 0.000001732 36 1 0.000000076 0.000004565 0.000001727 37 1 0.000000105 0.000001409 0.000000544 38 1 -0.000000821 -0.000001737 -0.000000782 39 1 -0.000004286 -0.000005648 -0.000002692 40 1 -0.000003380 -0.000002447 -0.000001388 41 1 -0.000002134 -0.000002116 -0.000001084 42 1 -0.000000082 0.000001123 0.000000384 43 1 0.000002375 0.000004063 0.000001831 44 1 0.000003959 0.000002241 0.000001379 45 1 0.000002970 0.000000067 0.000000398 46 1 -0.000004801 0.000001711 0.000000011 47 1 -0.000004745 0.000004847 0.000001207 48 1 -0.000004011 0.000003387 0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007256 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000035 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 99 DE= -9.64D-11 DEPred=-2.64D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00231 0.00282 0.00354 0.00687 Eigenvalues --- 0.00847 0.01136 0.01377 0.01690 0.01770 Eigenvalues --- 0.01824 0.01895 0.01963 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02275 0.02282 0.02293 Eigenvalues --- 0.02306 0.02311 0.02320 0.02332 0.02560 Eigenvalues --- 0.02598 0.02699 0.03478 0.03835 0.04748 Eigenvalues --- 0.04845 0.04984 0.05385 0.05453 0.05591 Eigenvalues --- 0.05697 0.05925 0.06004 0.06528 0.06937 Eigenvalues --- 0.07561 0.08236 0.08467 0.09618 0.12762 Eigenvalues --- 0.14791 0.15528 0.15847 0.15901 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16021 0.16082 0.16168 0.16624 0.17197 Eigenvalues --- 0.19206 0.19468 0.21015 0.22047 0.22266 Eigenvalues --- 0.22837 0.22911 0.23162 0.23660 0.24062 Eigenvalues --- 0.24373 0.24664 0.24897 0.24997 0.25039 Eigenvalues --- 0.25302 0.25619 0.25814 0.26540 0.26751 Eigenvalues --- 0.29499 0.30003 0.30565 0.31220 0.32580 Eigenvalues --- 0.33750 0.34189 0.34848 0.34948 0.34998 Eigenvalues --- 0.35054 0.35119 0.35370 0.35846 0.35950 Eigenvalues --- 0.35988 0.36006 0.36046 0.36052 0.36182 Eigenvalues --- 0.36408 0.36495 0.36654 0.37262 0.38535 Eigenvalues --- 0.39359 0.40483 0.41659 0.42458 0.42933 Eigenvalues --- 0.43265 0.43903 0.46105 0.46251 0.46856 Eigenvalues --- 0.47038 0.47328 0.47634 0.48099 0.48355 Eigenvalues --- 0.48843 0.49433 0.50706 0.52269 0.52854 Eigenvalues --- 0.53524 0.53743 0.54621 0.55836 0.60198 Eigenvalues --- 0.63539 0.67555 1.29158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.90893575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11819184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 0.00000 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2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24163 -0.00000 0.00000 0.00001 0.00001 1.24163 D6 -0.85336 0.00000 0.00000 0.00001 0.00001 -0.85335 D7 -2.93646 0.00000 0.00000 0.00001 0.00001 -2.93645 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.086887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102890 6.706428 2 9 0 -1.699286 11.030184 3.033305 3 9 0 2.320448 9.171564 -0.074978 4 8 0 1.177587 8.315617 4.491152 5 7 0 1.079823 11.286296 4.981164 6 7 0 2.364984 11.070300 5.328405 7 7 0 2.159980 13.023992 4.212447 8 7 0 -0.480228 7.326216 6.511738 9 7 0 3.576361 4.014572 12.029170 10 6 0 2.968584 12.139615 4.846991 11 6 0 0.978606 12.447411 4.314594 12 6 0 0.046873 10.313651 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261707 7.089062 3.486862 16 6 0 -1.427502 7.895022 5.824002 17 6 0 -2.170436 7.374860 8.072039 18 6 0 -0.877055 7.027934 7.795432 19 6 0 2.820367 4.524931 11.313509 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208767 6.272161 10.078874 22 6 0 0.686833 5.661149 10.934427 23 6 0 1.889664 5.153217 10.432859 24 6 0 2.180741 5.263791 9.070526 25 6 0 1.275240 5.874541 8.223241 26 6 0 0.192237 9.629928 2.811445 27 6 0 1.221026 9.172608 1.994436 28 6 0 1.316983 9.629085 0.693067 29 6 0 0.422671 10.534030 0.153052 30 6 0 -0.605856 11.000340 0.960006 31 6 0 -0.699054 10.542214 2.258818 32 1 0 4.029054 12.289119 4.964847 33 1 0 0.039478 12.822851 3.943723 34 1 0 0.993771 7.855480 5.327945 35 1 0 -2.085065 8.974364 4.124942 36 1 0 -2.727310 7.232108 8.981716 37 1 0 -1.126464 6.675094 10.482846 38 1 0 0.465419 5.580145 11.988537 39 1 0 3.109647 4.870320 8.684115 40 1 0 1.494055 5.954954 7.169055 41 1 0 1.937974 8.466351 2.381138 42 1 0 0.532959 10.865628 -0.868451 43 1 0 -1.330837 11.713236 0.596386 44 1 0 -0.907608 10.831388 5.208777 45 1 0 0.198750 9.920694 6.242959 46 1 0 -0.410904 6.452188 3.721442 47 1 0 -2.176927 6.517082 3.627399 48 1 0 -1.196963 7.386875 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784173 0.000000 5 N 5.382284 3.403409 5.619236 3.012408 0.000000 6 N 6.200819 4.667696 5.727454 3.114351 1.348655 7 N 7.487672 4.501065 5.766191 4.817839 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523124 9 N 9.328489 12.568884 13.216742 9.004156 10.430008 10 C 7.363526 5.129260 5.784046 4.237600 2.076915 11 C 6.297476 3.289580 5.639154 4.140349 1.342665 12 C 3.966704 2.904189 5.893055 2.414999 1.442322 13 C 3.993437 2.856275 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822759 15 C 3.753058 3.991194 5.464005 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300906 17 C 1.711941 6.242773 9.474707 4.991697 5.951220 18 C 2.538429 6.274705 8.761422 4.098530 5.466545 19 C 8.171747 11.458942 12.310107 7.975750 9.425718 20 C 3.975516 7.546842 9.489555 4.772253 6.241996 21 C 4.688369 8.631366 10.858369 6.109037 7.265581 22 C 6.059778 9.846209 11.670420 6.985903 8.199882 23 C 6.749153 10.108051 11.258211 6.768435 8.245695 24 C 6.283957 9.206190 9.946378 5.593802 7.362436 25 C 4.971843 7.897082 8.990176 4.460592 6.311604 26 C 5.203818 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613594 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603300 29 C 7.740381 3.611749 2.347312 4.930554 4.930356 30 C 6.833071 2.344152 3.602620 4.780941 4.369552 31 C 5.530499 1.355880 4.054957 3.669173 3.336049 32 H 8.282701 6.174921 6.167521 4.913651 3.115106 33 H 6.210106 2.658160 5.889369 4.680825 2.125935 34 H 4.140271 4.753596 5.716968 0.972490 3.449371 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132027 10.548226 6.048751 6.850921 37 H 4.410670 8.648156 11.383375 6.625736 7.509953 38 H 6.753321 10.704441 12.722728 8.012538 9.057645 39 H 7.106748 9.643724 9.790058 5.760544 7.680936 40 H 4.914954 7.284217 7.969035 3.583859 5.777687 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890162 43 H 7.268915 2.557516 4.499190 5.745015 5.021934 44 H 3.696889 2.323565 6.410416 3.345464 2.051494 45 H 3.624439 3.890423 6.706648 2.569674 2.057494 46 H 4.224060 4.805363 5.410000 2.566735 5.213230 47 H 3.538583 4.577027 6.401582 3.903020 5.931652 48 H 4.648406 3.725025 4.678875 3.271171 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687458 0.000000 9 N 9.805661 12.011534 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861373 0.000000 11 C 2.201429 1.318532 5.760406 11.720742 2.082834 12 C 2.440057 3.587216 3.289162 9.910670 3.467768 13 C 3.199086 4.419368 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008401 5.715317 15 C 5.691609 6.888963 3.133182 10.287391 6.727064 16 C 4.971012 6.463240 1.301480 8.865701 6.188433 17 C 6.461721 8.097015 2.300805 7.744424 7.714490 18 C 5.739142 7.616697 1.376340 6.843815 7.043545 19 C 8.880918 11.094829 6.465147 1.159381 9.991058 20 C 6.218559 8.288061 2.455724 5.377841 7.513912 21 C 7.225876 9.252738 3.729501 4.819497 8.479102 22 C 7.968851 10.078028 4.867716 3.501293 9.177897 23 C 7.829001 10.035721 5.070848 2.586439 9.009759 24 C 6.910351 9.155440 4.228682 3.501697 8.107768 25 C 6.046779 8.245235 2.849258 4.820761 7.315575 26 C 3.623615 4.165872 4.410382 11.311541 4.260291 27 C 4.003151 4.542506 5.168119 11.526006 4.471483 28 C 4.966062 4.962064 6.510769 12.850478 5.126952 29 C 5.553777 5.069205 7.179010 13.910114 5.576077 30 C 5.283341 4.724763 6.658581 13.741116 5.402149 31 C 4.369161 4.260278 5.336465 12.503962 4.764651 32 H 2.094474 2.144663 6.881635 10.889340 1.077422 33 H 3.224400 2.146904 6.089153 12.468752 3.140440 34 H 3.495038 5.414601 1.963202 8.144247 4.741837 35 H 5.064010 5.867500 3.314919 10.914582 6.006624 36 H 7.349140 8.954187 3.340512 7.705568 8.580372 37 H 7.620781 9.509318 4.075694 5.620148 8.853998 38 H 8.837845 10.897246 5.825662 3.482906 10.014698 39 H 7.089080 9.347730 4.861877 3.484181 8.221075 40 H 5.505749 7.691313 2.492032 5.632211 6.768771 41 H 3.955916 4.916816 4.920312 10.751147 4.542627 42 H 6.465232 5.755107 8.247495 14.918039 6.342049 43 H 6.038581 5.194206 7.413559 14.630740 6.060896 44 H 3.283481 3.900036 3.763853 10.634506 4.106971 45 H 2.617359 4.195219 2.695287 8.931449 3.813701 46 H 5.622708 7.073835 2.924805 9.531978 6.710785 47 H 6.652381 7.841615 3.442804 10.485830 7.718586 48 H 5.881080 6.795665 4.132932 11.228231 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054476 4.644396 4.772414 3.903911 4.683088 18 C 6.703017 4.263463 4.238713 3.656581 4.326138 19 C 10.730451 8.836440 8.881916 8.881634 9.192089 20 C 7.544264 5.242707 5.250235 4.912800 5.438259 21 C 8.530562 6.309406 6.508915 6.131031 6.725372 22 C 9.484760 7.380775 7.568025 7.321329 7.829558 23 C 9.563914 7.548926 7.585639 7.508452 7.869276 24 C 8.698759 6.687554 6.542285 6.558380 6.808771 25 C 7.652982 5.487365 5.288079 5.200206 5.508580 26 C 3.288775 2.527655 1.516856 2.516161 3.004353 27 C 4.020726 3.635618 2.525752 3.555135 3.568257 28 C 4.601404 4.770870 3.793463 4.696252 4.572379 29 C 4.613949 5.106093 4.334196 5.072473 5.081261 30 C 3.982184 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636151 7.564203 33 H 1.077247 2.824506 3.701117 4.708872 5.897299 34 H 4.702440 2.635691 1.919558 2.480671 3.010675 35 H 4.635094 2.753793 2.157522 1.089632 2.153933 36 H 7.919295 5.584667 5.822181 4.936931 5.688751 37 H 8.706222 6.488277 6.815118 6.306688 7.009527 38 H 10.310776 8.253297 8.534851 8.253690 8.805582 39 H 9.002575 7.132232 6.871192 7.025578 7.144438 40 H 7.110952 4.981145 4.553607 4.566513 4.736979 41 H 4.528519 3.894212 2.722211 3.780573 3.654792 42 H 5.437333 6.153093 5.413544 6.115784 6.037551 43 H 4.438199 5.042316 4.676272 5.095197 5.453678 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182659 4.174695 2.771825 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828302 7.188266 6.530936 10.535839 7.363984 28 C 6.071711 8.467163 7.875492 11.878820 8.740170 29 C 6.522819 8.911504 8.508111 12.900156 9.518451 30 C 5.828941 8.134680 7.910537 12.683255 9.047373 31 C 4.499866 6.781639 6.560178 11.427224 7.714895 32 H 7.058345 8.499310 7.730600 10.101933 8.036072 33 H 5.474575 7.183823 7.018315 11.441266 8.011381 34 H 2.471882 4.215834 3.205201 7.089146 3.804141 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803094 6.921673 42 H 7.580028 9.971267 9.580130 13.922529 10.586924 43 H 6.474262 8.683997 8.601408 13.555845 9.809055 44 H 3.044838 4.662681 4.599780 9.536087 5.744270 45 H 2.631268 3.929358 3.454792 7.854783 4.314317 46 H 2.745178 4.782778 4.140794 8.473188 5.014642 47 H 2.699152 4.526660 4.395809 9.381786 5.560730 48 H 3.427843 5.713709 5.375099 10.150638 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000453 7.886279 6.675579 27 C 8.707183 9.619727 9.370675 8.140697 7.048276 28 C 10.084157 11.001230 10.734287 9.485974 8.414385 29 C 10.820544 11.834390 11.695283 10.506549 9.357653 30 C 10.279451 11.387145 11.408392 10.317638 9.086634 31 C 8.923396 10.050456 10.127077 9.085941 7.826835 32 H 8.961930 9.525561 9.241063 8.344345 7.703729 33 H 8.978488 10.028907 10.215447 9.381284 8.253508 34 H 5.150177 6.028428 5.845083 4.704536 3.519387 35 H 6.802330 8.064112 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088084 8.706859 7.420460 6.425485 42 H 11.895126 12.900318 12.735458 11.527316 10.398115 43 H 10.990082 12.147997 12.254047 11.213276 9.952432 44 H 6.707665 7.877606 8.207155 7.446418 6.198560 45 H 5.309624 6.355456 6.568355 5.797428 4.631599 46 H 6.363192 7.338796 7.212701 6.061486 4.841792 47 H 6.749457 7.894708 8.044351 7.084324 5.783777 48 H 7.780924 8.868493 8.852809 7.736621 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140972 5.140136 5.716574 6.264160 6.259560 33 H 3.391186 4.303492 4.732750 4.444628 3.555357 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235022 8.256935 9.529088 9.938329 9.113066 37 H 8.325888 9.154310 10.513624 11.135343 10.472023 38 H 10.034659 10.647008 12.029411 12.830491 12.335098 39 H 8.102678 8.174862 9.471871 10.586618 10.537740 40 H 5.847130 6.099551 7.447753 8.446307 8.271508 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360046 3.611985 4.716920 5.485407 5.324399 47 H 3.996064 4.611342 5.522887 5.913109 5.448197 48 H 2.664158 3.039033 3.795494 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720950 0.000000 33 H 2.930126 4.152623 0.000000 34 H 4.416303 5.385344 5.244189 0.000000 35 H 2.803854 7.005390 4.399701 3.489749 0.000000 36 H 7.763246 9.346499 8.018285 5.252150 5.199634 37 H 9.097908 9.409833 9.050661 5.697519 6.828507 38 H 10.983877 10.346113 10.833155 7.058313 8.936544 39 H 9.378753 8.349661 9.753973 4.965076 8.038300 40 H 7.068459 7.169826 7.725708 2.692948 5.585120 41 H 3.358286 5.065740 5.002504 3.154101 4.414043 42 H 3.376724 6.948120 5.218358 6.904249 5.946840 43 H 2.129348 6.938553 3.783341 6.532513 4.530009 44 H 2.971427 5.153165 2.542294 3.533479 2.451457 45 H 4.131067 4.681264 3.705990 2.394665 3.255357 46 H 4.353230 7.438350 6.390430 2.554054 3.054014 47 H 4.500978 8.580173 6.691430 3.838814 2.508829 48 H 3.199622 7.596618 5.773573 3.653529 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466166 0.000000 41 H 8.176544 8.845172 10.139069 7.350630 5.424788 42 H 10.993526 12.213362 13.901188 11.568688 9.467836 43 H 9.609599 11.098051 13.062252 11.487155 9.183561 44 H 5.522789 6.718518 8.684809 7.984400 5.778433 45 H 4.826087 5.501523 7.205772 6.319718 4.273473 46 H 5.800388 6.802816 8.359022 6.286868 3.970157 47 H 5.429816 6.937262 8.818643 7.498671 5.131806 48 H 6.718286 8.072715 9.857303 7.990333 5.624780 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478133 7.181695 6.118547 1.767180 0.000000 46 H 3.372017 6.437115 6.187962 4.651481 4.331312 47 H 4.720723 6.816597 6.074777 4.767092 4.906075 48 H 3.316140 5.104179 4.705440 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972283227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573777122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000006 0.000012 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005389 0.000002059 2 9 0.000002784 0.000004155 0.000001933 3 9 -0.000002556 -0.000002206 -0.000001158 4 8 -0.000000944 -0.000001215 -0.000000653 5 7 0.000004765 -0.000001121 0.000000146 6 7 0.000004475 -0.000003621 -0.000000822 7 7 0.000007013 -0.000002875 -0.000000169 8 7 -0.000001395 0.000001198 0.000000291 9 7 -0.000003575 -0.000007212 -0.000003216 10 6 0.000005867 -0.000004583 -0.000000836 11 6 0.000006073 -0.000000843 0.000000441 12 6 0.000002976 0.000000544 0.000000641 13 6 0.000000246 0.000000599 0.000000353 14 6 -0.000001033 0.000003119 0.000001035 15 6 -0.000003873 0.000003262 0.000000724 16 6 -0.000000872 0.000002978 0.000001119 17 6 -0.000000320 0.000003791 0.000001363 18 6 -0.000001052 0.000001621 0.000000397 19 6 -0.000003136 -0.000005741 -0.000002569 20 6 -0.000001582 -0.000000295 -0.000000330 21 6 -0.000000920 -0.000000116 -0.000000139 22 6 -0.000001419 -0.000001893 -0.000000888 23 6 -0.000002589 -0.000003906 -0.000001851 24 6 -0.000003313 -0.000004080 -0.000001977 25 6 -0.000002794 -0.000002290 -0.000001259 26 6 0.000000238 0.000000847 0.000000403 27 6 -0.000001078 -0.000000796 -0.000000511 28 6 -0.000001242 -0.000000618 -0.000000379 29 6 0.000000039 0.000001061 0.000000403 30 6 0.000001384 0.000002722 0.000001134 31 6 0.000001295 0.000002669 0.000001141 32 1 0.000006309 -0.000006389 -0.000001597 33 1 0.000006550 0.000000895 0.000001200 34 1 -0.000001298 -0.000001156 -0.000000552 35 1 -0.000000109 0.000004588 0.000001700 36 1 0.000000058 0.000004597 0.000001744 37 1 0.000000086 0.000001376 0.000000545 38 1 -0.000000848 -0.000001752 -0.000000756 39 1 -0.000004285 -0.000005618 -0.000002697 40 1 -0.000003372 -0.000002436 -0.000001350 41 1 -0.000002173 -0.000002101 -0.000001088 42 1 -0.000000099 0.000001121 0.000000421 43 1 0.000002385 0.000004053 0.000001856 44 1 0.000003841 0.000002249 0.000001347 45 1 0.000002974 0.000000067 0.000000432 46 1 -0.000004781 0.000001715 0.000000026 47 1 -0.000004740 0.000004847 0.000001206 48 1 -0.000004019 0.000003402 0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007212 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000035 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 19 100 DE= 2.77D-11 DEPred=-1.09D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00234 0.00305 0.00355 0.00689 Eigenvalues --- 0.00848 0.01140 0.01383 0.01690 0.01774 Eigenvalues --- 0.01828 0.01901 0.01964 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02253 0.02257 0.02275 0.02282 0.02293 Eigenvalues --- 0.02307 0.02311 0.02320 0.02332 0.02570 Eigenvalues --- 0.02599 0.02702 0.03480 0.03862 0.04754 Eigenvalues --- 0.04844 0.04987 0.05390 0.05459 0.05591 Eigenvalues --- 0.05698 0.05940 0.06023 0.06538 0.07024 Eigenvalues --- 0.07569 0.08288 0.08501 0.09617 0.12770 Eigenvalues --- 0.14819 0.15569 0.15866 0.15901 0.15992 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16016 Eigenvalues --- 0.16021 0.16083 0.16168 0.16650 0.17204 Eigenvalues --- 0.19222 0.19472 0.21004 0.22046 0.22270 Eigenvalues --- 0.22870 0.22916 0.23167 0.23665 0.24057 Eigenvalues --- 0.24360 0.24670 0.24905 0.24999 0.25040 Eigenvalues --- 0.25294 0.25611 0.25832 0.26586 0.26735 Eigenvalues --- 0.29548 0.29990 0.30607 0.31264 0.32591 Eigenvalues --- 0.33762 0.34160 0.34867 0.34958 0.35002 Eigenvalues --- 0.35064 0.35123 0.35374 0.35848 0.35950 Eigenvalues --- 0.35988 0.36005 0.36046 0.36055 0.36187 Eigenvalues --- 0.36407 0.36495 0.36659 0.37252 0.38527 Eigenvalues --- 0.39347 0.40439 0.41693 0.42446 0.42934 Eigenvalues --- 0.43281 0.43946 0.46103 0.46245 0.46882 Eigenvalues --- 0.47060 0.47330 0.47638 0.48093 0.48355 Eigenvalues --- 0.48842 0.49437 0.50743 0.52277 0.52897 Eigenvalues --- 0.53579 0.53749 0.54616 0.55824 0.60209 Eigenvalues --- 0.63584 0.67465 1.29204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.50857966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69058524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 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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 0.000045 0.000004 NO Predicted change in Energy=-2.049084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902452 8.102850 6.706413 2 9 0 -1.699264 11.030205 3.033331 3 9 0 2.320425 9.171557 -0.074995 4 8 0 1.177582 8.315586 4.491135 5 7 0 1.079848 11.286276 4.981155 6 7 0 2.365022 11.070260 5.328336 7 7 0 2.159987 13.023987 4.212444 8 7 0 -0.480230 7.326222 6.511742 9 7 0 3.576369 4.014631 12.029202 10 6 0 2.968610 12.139585 4.846929 11 6 0 0.978612 12.447412 4.314623 12 6 0 0.046901 10.313633 5.240532 13 6 0 0.063551 9.133597 4.239015 14 6 0 -1.257828 8.318819 4.395546 15 6 0 -1.261733 7.089072 3.486854 16 6 0 -1.427506 7.895017 5.824000 17 6 0 -2.170455 7.374819 8.072024 18 6 0 -0.877064 7.027921 7.795428 19 6 0 2.820372 4.524976 11.313534 20 6 0 0.069201 6.385526 8.712605 21 6 0 -0.208803 6.272111 10.078867 22 6 0 0.686800 5.661115 10.934427 23 6 0 1.889665 5.153245 10.432876 24 6 0 2.180772 5.263867 9.070554 25 6 0 1.275267 5.874601 8.223262 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221016 9.172598 1.994426 28 6 0 1.316971 9.629085 0.693060 29 6 0 0.422668 10.534048 0.153060 30 6 0 -0.605847 11.000365 0.960025 31 6 0 -0.699043 10.542228 2.258833 32 1 0 4.029086 12.289076 4.964744 33 1 0 0.039473 12.822870 3.943801 34 1 0 0.993770 7.855456 5.327933 35 1 0 -2.085063 8.974380 4.124953 36 1 0 -2.727335 7.232054 8.981695 37 1 0 -1.126528 6.674994 10.482827 38 1 0 0.465362 5.580073 11.988528 39 1 0 3.109704 4.870445 8.684156 40 1 0 1.494107 5.955050 7.169084 41 1 0 1.937957 8.466326 2.381117 42 1 0 0.532954 10.865653 -0.868441 43 1 0 -1.330820 11.713274 0.596416 44 1 0 -0.907579 10.831374 5.208802 45 1 0 0.198793 9.920670 6.242960 46 1 0 -0.410936 6.452186 3.721422 47 1 0 -2.176959 6.517102 3.627394 48 1 0 -1.196995 7.386893 2.441874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848566 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647514 4.215518 4.784174 0.000000 5 N 5.382326 3.403388 5.619227 3.012419 0.000000 6 N 6.200879 4.667663 5.727395 3.114345 1.348655 7 N 7.487707 4.501033 5.766202 4.817865 2.185693 8 N 2.551119 5.225407 7.391483 2.794644 4.523115 9 N 9.328490 12.568861 13.216764 9.004157 10.429977 10 C 7.363578 5.129221 5.784001 4.237610 2.076915 11 C 6.297502 3.289560 5.639187 4.140378 1.342665 12 C 3.966743 2.904187 5.893053 2.415000 1.442322 13 C 3.993453 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437288 3.822757 15 C 3.753034 3.991195 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300913 17 C 1.711941 6.242779 9.474713 4.991709 5.951255 18 C 2.538429 6.274700 8.761431 4.098537 5.466556 19 C 8.171747 11.458921 12.310128 7.975751 9.425690 20 C 3.975516 7.546831 9.489567 4.772258 6.241994 21 C 4.688367 8.631367 10.858392 6.109059 7.265614 22 C 6.059777 9.846204 11.670446 6.985921 8.199901 23 C 6.749154 10.108033 11.258229 6.768438 8.245674 24 C 6.283959 9.206160 9.946386 5.593787 7.362379 25 C 4.971846 7.897054 8.990180 4.460574 6.311551 26 C 5.203828 2.363852 3.615359 2.349414 2.870363 27 C 6.352178 3.613595 2.343332 2.640059 3.661709 28 C 7.502888 4.066654 1.343935 4.021204 4.603288 29 C 7.740386 3.611749 2.347312 4.930554 4.930338 30 C 6.833079 2.344152 3.602621 4.780941 4.369531 31 C 5.530510 1.355880 4.054957 3.669173 3.336030 32 H 8.282761 6.174878 6.167449 4.913655 3.115106 33 H 6.210116 2.658159 5.889444 4.680862 2.125936 34 H 4.140284 4.753594 5.716971 0.972490 3.449376 35 H 2.844579 2.359426 6.089890 3.348574 4.011808 36 H 2.442511 7.132034 10.548232 6.048765 6.850963 37 H 4.410666 8.648172 11.383405 6.625771 7.510021 38 H 6.753319 10.704443 12.722759 8.012565 9.057684 39 H 7.106752 9.643683 9.790058 5.760513 7.680848 40 H 4.914960 7.284179 7.969027 3.583815 5.777596 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498189 2.587387 5.970213 5.890143 43 H 7.268924 2.557517 4.499190 5.745015 5.021910 44 H 3.696918 2.323569 6.410422 3.345464 2.051493 45 H 3.624497 3.890425 6.706642 2.569672 2.057497 46 H 4.224040 4.805363 5.409999 2.566731 5.213233 47 H 3.538544 4.577030 6.401584 3.903017 5.931651 48 H 4.648384 3.725026 4.678878 3.271171 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849096 6.687454 0.000000 9 N 9.805655 12.011508 7.606904 0.000000 10 C 1.318912 1.355953 6.150981 10.861367 0.000000 11 C 2.201430 1.318532 5.760394 11.720702 2.082834 12 C 2.440058 3.587216 3.289144 9.910631 3.467768 13 C 3.199071 4.419376 2.954250 9.961462 4.224322 14 C 4.643875 5.818384 2.463370 10.008406 5.715311 15 C 5.691596 6.888967 3.133199 10.287426 6.727056 16 C 4.971028 6.463247 1.301480 8.865703 6.188446 17 C 6.461784 8.097048 2.300805 7.744424 7.714546 18 C 5.739179 7.616710 1.376340 6.843816 7.043577 19 C 8.880917 11.094808 6.465150 1.159381 9.991057 20 C 6.218585 8.288064 2.455724 5.377842 7.513935 21 C 7.225949 9.252778 3.729504 4.819497 8.479173 22 C 7.968910 10.078056 4.867719 3.501293 9.177956 23 C 7.829007 10.035707 5.070850 2.586439 9.009765 24 C 6.910307 9.155387 4.228682 3.501697 8.107724 25 C 6.046737 8.245187 2.849258 4.820762 7.315535 26 C 3.623574 4.165872 4.410380 11.311538 4.260261 27 C 4.003102 4.542518 5.168122 11.526015 4.471450 28 C 4.966002 4.962066 6.510773 12.850490 5.126904 29 C 5.553715 5.069189 7.179012 13.910118 5.576018 30 C 5.283284 4.724734 6.658579 13.741110 5.402091 31 C 4.369115 4.260255 5.336460 12.503950 4.764606 32 H 2.094474 2.144663 6.881647 10.889351 1.077422 33 H 3.224400 2.146904 6.089134 12.468697 3.140440 34 H 3.495039 5.414618 1.963203 8.144247 4.741848 35 H 5.064000 5.867488 3.314918 10.914581 6.006611 36 H 7.349215 8.954226 3.340512 7.705569 8.580440 37 H 7.620896 9.509395 4.075698 5.620147 8.854110 38 H 8.837931 10.897298 5.825665 3.482905 10.014784 39 H 7.088990 9.347642 4.861877 3.484182 8.220986 40 H 5.505653 7.691228 2.492030 5.632210 6.768681 41 H 3.955876 4.916841 4.920318 10.751164 4.542609 42 H 6.465167 5.755088 8.247497 14.918045 6.341985 43 H 6.038525 5.194166 7.413556 14.630728 6.060833 44 H 3.283484 3.900031 3.763824 10.634455 4.106971 45 H 2.617373 4.195218 2.695269 8.931400 3.813709 46 H 5.622697 7.073847 2.924829 9.532024 6.710783 47 H 6.652372 7.841616 3.442823 10.485873 7.718579 48 H 5.881056 6.795666 4.132948 11.228268 6.761999 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438665 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866528 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054494 4.644420 4.772425 3.903910 4.683077 18 C 6.703016 4.263462 4.238715 3.656583 4.326144 19 C 10.730416 8.836405 8.881908 8.881640 9.192122 20 C 7.544252 5.242692 5.250233 4.912802 5.438276 21 C 8.530580 6.309419 6.508929 6.131036 6.725379 22 C 9.484766 7.380775 7.568033 7.321334 7.829572 23 C 9.563885 7.548895 7.585632 7.508457 7.869305 24 C 8.698700 6.687496 6.542263 6.558384 6.808812 25 C 7.652927 5.487309 5.288056 5.200209 5.508618 26 C 3.288792 2.527654 1.516856 2.516161 3.004354 27 C 4.020756 3.635617 2.525752 3.555135 3.568258 28 C 4.601431 4.770868 3.793463 4.696253 4.572380 29 C 4.613962 5.106090 4.334196 5.072474 5.081264 30 C 3.982183 4.384110 3.832061 4.406651 4.702474 31 C 3.266577 3.082079 2.546941 3.133900 3.707956 32 H 3.122998 4.453790 5.119493 6.636144 7.564190 33 H 1.077247 2.824506 3.701143 4.708879 5.897319 34 H 4.702455 2.635685 1.919556 2.480674 3.010682 35 H 4.635087 2.753794 2.157521 1.089632 2.153933 36 H 7.919316 5.584695 5.822193 4.936930 5.688736 37 H 8.706271 6.488319 6.815146 6.306694 7.009521 38 H 10.310800 8.253312 8.534867 8.253696 8.805590 39 H 9.002488 7.132153 6.871157 7.025581 7.144489 40 H 7.110868 4.981060 4.553566 4.566515 4.737033 41 H 4.528557 3.894212 2.722211 3.780572 3.654791 42 H 5.437345 6.153090 5.413544 6.115785 6.037554 43 H 4.438187 5.042313 4.676273 5.095198 5.453682 44 H 2.639858 1.086321 2.183122 2.664018 4.134652 45 H 3.272770 1.087361 2.157214 2.846157 4.212743 46 H 6.182675 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686300 3.498573 2.163572 1.088366 48 H 5.818016 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763927 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192051 5.723103 10.259293 6.735350 27 C 4.828304 7.188273 6.530942 10.535848 7.363992 28 C 6.071713 8.467169 7.875499 11.878831 8.740178 29 C 6.522821 8.911509 8.508115 12.900159 9.518455 30 C 5.828942 8.134686 7.910538 12.683249 9.047372 31 C 4.499867 6.781646 6.560178 11.427214 7.714891 32 H 7.058363 8.499378 7.730643 10.101949 8.036110 33 H 5.474570 7.183819 7.018298 11.441215 8.011353 34 H 2.471887 4.215847 3.205209 7.089146 3.804146 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718733 2.721930 4.570632 2.155747 38 H 6.851520 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032376 2.676903 4.580454 2.144324 41 H 4.848318 7.103299 6.269619 9.803111 6.921685 42 H 7.580030 9.971271 9.580134 13.922535 10.586928 43 H 6.474262 8.684002 8.601407 13.555834 9.809051 44 H 3.044829 4.662689 4.599763 9.536038 5.744241 45 H 2.631282 3.929397 3.454797 7.854738 4.314300 46 H 2.745179 4.782770 4.140806 8.473232 5.014667 47 H 2.699150 4.526639 4.395813 9.381825 5.560748 48 H 3.427842 5.713699 5.375105 10.150673 6.475188 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015681 9.054218 9.000451 7.886263 6.675564 27 C 8.707203 9.619746 9.370684 8.140693 7.048270 28 C 10.084177 11.001250 10.734297 9.485973 8.414382 29 C 10.820559 11.834404 11.695287 10.506542 9.357645 30 C 10.279460 11.387152 11.408387 10.317622 9.086619 31 C 8.923405 10.050460 10.127069 9.085921 7.826816 32 H 8.962021 9.525643 9.241086 8.344310 7.703697 33 H 8.978480 10.028889 10.215402 9.381219 8.253448 34 H 5.150197 6.028444 5.845085 4.704521 3.519369 35 H 6.802331 8.064111 8.377914 7.511606 6.139754 36 H 2.910031 4.235249 5.267264 5.288778 4.294034 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287250 9.088109 8.706875 7.420463 6.425485 42 H 11.895141 12.900332 12.735464 11.527312 10.398109 43 H 10.990088 12.148000 12.254038 11.213257 9.952415 44 H 6.707659 7.877589 8.207111 7.446352 6.198498 45 H 5.309641 6.355456 6.568317 5.797356 4.631529 46 H 6.363205 7.338818 7.212741 6.061539 4.841843 47 H 6.749456 7.894717 8.044385 7.084378 5.783828 48 H 7.780933 8.868509 8.852839 7.736662 6.467112 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140932 5.140086 5.716503 6.264079 6.259486 33 H 3.391233 4.303556 4.732819 4.444689 3.555402 34 H 3.181807 3.591486 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235031 8.256944 9.529095 9.938334 9.113072 37 H 8.325914 9.154340 10.513652 11.135367 10.472044 38 H 10.034677 10.647034 12.029437 12.830511 12.335110 39 H 8.102652 8.174848 9.471861 10.586603 10.537715 40 H 5.847099 6.099530 7.447737 8.446289 8.271482 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196983 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668927 6.124805 5.451843 46 H 3.360045 3.611983 4.716919 5.485408 5.324400 47 H 3.996065 4.611342 5.522889 5.913113 5.448202 48 H 2.664160 3.039034 3.795498 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720895 0.000000 33 H 2.930162 4.152623 0.000000 34 H 4.416303 5.385355 5.244207 0.000000 35 H 2.803854 7.005375 4.399698 3.489751 0.000000 36 H 7.763253 9.346583 8.018281 5.252165 5.199631 37 H 9.097929 9.409969 9.050679 5.697551 6.828509 38 H 10.983888 10.346227 10.833150 7.058337 8.936544 39 H 9.378723 8.349574 9.753888 4.965048 8.038297 40 H 7.068428 7.169737 7.725630 2.692901 5.585118 41 H 3.358287 5.065705 5.002569 3.154105 4.414042 42 H 3.376724 6.948030 5.218418 6.904251 5.946839 43 H 2.129348 6.938475 3.783370 6.532513 4.530010 44 H 2.971432 5.153166 2.542281 3.533469 2.451453 45 H 4.131067 4.681275 3.705979 2.394655 3.255367 46 H 4.353231 7.438343 6.390456 2.554063 3.054014 47 H 4.500982 8.580163 6.691442 3.838821 2.508830 48 H 3.199625 7.596592 5.773602 3.653537 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264133 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303709 4.943407 4.291270 0.000000 40 H 4.768320 4.285667 4.942264 2.466164 0.000000 41 H 8.176553 8.845205 10.139100 7.350623 5.424771 42 H 10.993530 12.213385 13.901208 11.568676 9.467821 43 H 9.609604 11.098068 13.062261 11.487127 9.183535 44 H 5.522802 6.718539 8.684804 7.984317 5.778350 45 H 4.826132 5.501578 7.205789 6.319621 4.273369 46 H 5.800377 6.802816 8.359038 6.286934 3.970227 47 H 5.429789 6.937240 8.818642 7.498742 5.131880 48 H 6.718272 8.072712 9.857314 7.990384 5.624830 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245733 4.714974 0.000000 45 H 4.478129 7.181691 6.118546 1.767179 0.000000 46 H 3.372014 6.437116 6.187964 4.651477 4.331316 47 H 4.720722 6.816601 6.074783 4.767087 4.906084 48 H 3.316141 5.104183 4.705444 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973525999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575019848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000012 -0.000019 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 394. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3267 2980. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000106 0.000005433 0.000002078 2 9 0.000002799 0.000004142 0.000001937 3 9 -0.000002534 -0.000002213 -0.000001184 4 8 -0.000000998 -0.000001319 -0.000000539 5 7 0.000004216 -0.000001373 0.000000207 6 7 0.000004350 -0.000003467 -0.000000681 7 7 0.000007211 -0.000002994 -0.000000177 8 7 -0.000001419 0.000001196 0.000000255 9 7 -0.000003540 -0.000007261 -0.000003207 10 6 0.000005987 -0.000004307 -0.000001007 11 6 0.000006279 -0.000000939 0.000000436 12 6 0.000003016 0.000000578 0.000000594 13 6 0.000000195 0.000000974 0.000000323 14 6 -0.000001007 0.000003046 0.000000989 15 6 -0.000003853 0.000003252 0.000000724 16 6 -0.000000904 0.000003005 0.000000974 17 6 -0.000000206 0.000003828 0.000001444 18 6 -0.000001133 0.000001526 0.000000514 19 6 -0.000003164 -0.000005722 -0.000002562 20 6 -0.000001632 -0.000000258 -0.000000333 21 6 -0.000000844 -0.000000131 -0.000000173 22 6 -0.000001413 -0.000001849 -0.000000900 23 6 -0.000002649 -0.000003878 -0.000001785 24 6 -0.000003386 -0.000004083 -0.000002058 25 6 -0.000002819 -0.000002309 -0.000001224 26 6 0.000000137 0.000000873 0.000000294 27 6 -0.000001226 -0.000000744 -0.000000365 28 6 -0.000001266 -0.000000575 -0.000000482 29 6 0.000000012 0.000001068 0.000000432 30 6 0.000001346 0.000002666 0.000001297 31 6 0.000001534 0.000002460 0.000001084 32 1 0.000006272 -0.000006392 -0.000001565 33 1 0.000006573 0.000000890 0.000001201 34 1 -0.000001261 -0.000001098 -0.000000658 35 1 -0.000000075 0.000004556 0.000001727 36 1 0.000000088 0.000004553 0.000001739 37 1 0.000000095 0.000001436 0.000000551 38 1 -0.000000820 -0.000001735 -0.000000783 39 1 -0.000004271 -0.000005659 -0.000002699 40 1 -0.000003388 -0.000002459 -0.000001370 41 1 -0.000002132 -0.000002107 -0.000001056 42 1 -0.000000079 0.000001114 0.000000414 43 1 0.000002362 0.000004068 0.000001842 44 1 0.000003982 0.000002233 0.000001400 45 1 0.000003004 0.000000026 0.000000377 46 1 -0.000004810 0.000001721 0.000000008 47 1 -0.000004745 0.000004853 0.000001209 48 1 -0.000003993 0.000003374 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007261 RMS 0.000002682 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 0.000000046 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 19 101 DE= 1.55D-11 DEPred=-2.05D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00225 0.00233 0.00279 0.00354 0.00686 Eigenvalues --- 0.00864 0.01137 0.01375 0.01690 0.01769 Eigenvalues --- 0.01824 0.01895 0.01963 0.02111 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02237 0.02243 Eigenvalues --- 0.02253 0.02257 0.02275 0.02282 0.02293 Eigenvalues --- 0.02307 0.02311 0.02320 0.02332 0.02561 Eigenvalues --- 0.02599 0.02700 0.03480 0.03842 0.04752 Eigenvalues --- 0.04836 0.04985 0.05398 0.05454 0.05591 Eigenvalues --- 0.05697 0.05922 0.06001 0.06537 0.06933 Eigenvalues --- 0.07574 0.08258 0.08471 0.09615 0.12767 Eigenvalues --- 0.14770 0.15507 0.15861 0.15901 0.15991 Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16016 Eigenvalues --- 0.16021 0.16082 0.16168 0.16644 0.17206 Eigenvalues --- 0.19197 0.19483 0.20982 0.22046 0.22257 Eigenvalues --- 0.22853 0.22912 0.23146 0.23663 0.24092 Eigenvalues --- 0.24377 0.24717 0.24899 0.25000 0.25040 Eigenvalues --- 0.25327 0.25623 0.25816 0.26549 0.26769 Eigenvalues --- 0.29499 0.30003 0.30579 0.31266 0.32592 Eigenvalues --- 0.33762 0.34182 0.34850 0.34953 0.35001 Eigenvalues --- 0.35057 0.35129 0.35377 0.35848 0.35950 Eigenvalues --- 0.35987 0.36004 0.36048 0.36052 0.36179 Eigenvalues --- 0.36406 0.36495 0.36657 0.37293 0.38531 Eigenvalues --- 0.39450 0.40522 0.41658 0.42459 0.42929 Eigenvalues --- 0.43244 0.44003 0.46111 0.46240 0.46900 Eigenvalues --- 0.47040 0.47334 0.47645 0.48090 0.48351 Eigenvalues --- 0.48845 0.49425 0.50762 0.52210 0.52889 Eigenvalues --- 0.53521 0.53742 0.54620 0.55754 0.60168 Eigenvalues --- 0.63548 0.67150 1.29206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.22828513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25133830D-03 Quartic linear search produced a step of -0.66697. Iteration 1 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 0.00000 -0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R37 2.64317 -0.00000 -0.00000 0.00000 0.00000 2.64317 R38 2.04120 -0.00000 -0.00000 0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 -0.00000 0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 0.00000 -0.00000 1.91576 A4 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 -0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 -0.00000 0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 -0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 0.00000 1.92738 A13 2.13889 -0.00000 -0.00000 0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 0.00000 2.21683 A15 1.97149 0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 -0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 -0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 -0.00000 0.00000 -3.11924 D108 0.00127 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 -0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 -0.00000 0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 -0.00000 0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 -0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.839164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902440 8.102878 6.706424 2 9 0 -1.699279 11.030192 3.033314 3 9 0 2.320439 9.171560 -0.074984 4 8 0 1.177586 8.315607 4.491146 5 7 0 1.079832 11.286289 4.981161 6 7 0 2.364997 11.070287 5.328385 7 7 0 2.159985 13.023989 4.212445 8 7 0 -0.480229 7.326218 6.511740 9 7 0 3.576365 4.014592 12.029180 10 6 0 2.968594 12.139604 4.846972 11 6 0 0.978610 12.447410 4.314602 12 6 0 0.046882 10.313646 5.240528 13 6 0 0.063547 9.133607 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261716 7.089066 3.486859 16 6 0 -1.427504 7.895021 5.824002 17 6 0 -2.170442 7.374847 8.072034 18 6 0 -0.877058 7.027930 7.795431 19 6 0 2.820369 4.524946 11.313517 20 6 0 0.069205 6.385527 8.712603 21 6 0 -0.208780 6.272141 10.078871 22 6 0 0.686821 5.661135 10.934427 23 6 0 1.889665 5.153226 10.432864 24 6 0 2.180753 5.263820 9.070536 25 6 0 1.275250 5.874564 8.223248 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172604 1.994432 28 6 0 1.316978 9.629084 0.693064 29 6 0 0.422669 10.534035 0.153054 30 6 0 -0.605854 11.000349 0.960012 31 6 0 -0.699051 10.542219 2.258823 32 1 0 4.029066 12.289104 4.964816 33 1 0 0.039479 12.822856 3.943745 34 1 0 0.993770 7.855472 5.327940 35 1 0 -2.085064 8.974370 4.124946 36 1 0 -2.727318 7.232091 8.981710 37 1 0 -1.126488 6.675055 10.482839 38 1 0 0.465397 5.580115 11.988533 39 1 0 3.109669 4.870368 8.684130 40 1 0 1.494075 5.954991 7.169065 41 1 0 1.937967 8.466342 2.381130 42 1 0 0.532956 10.865635 -0.868448 43 1 0 -1.330832 11.713249 0.596396 44 1 0 -0.907598 10.831384 5.208785 45 1 0 0.198764 9.920686 6.242959 46 1 0 -0.410915 6.452188 3.721436 47 1 0 -2.176938 6.517089 3.627398 48 1 0 -1.196974 7.386881 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382298 3.403403 5.619234 3.012411 0.000000 6 N 6.200838 4.667686 5.727438 3.114349 1.348655 7 N 7.487684 4.501055 5.766195 4.817846 2.185693 8 N 2.551119 5.225414 7.391479 2.794645 4.523121 9 N 9.328490 12.568877 13.216750 9.004156 10.429997 10 C 7.363543 5.129249 5.784034 4.237603 2.076915 11 C 6.297485 3.289574 5.639164 4.140357 1.342665 12 C 3.966717 2.904189 5.893054 2.414999 1.442322 13 C 3.993443 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753050 3.991195 5.464004 2.909156 5.033136 16 C 1.731274 4.206079 7.104552 2.956330 4.300909 17 C 1.711941 6.242776 9.474708 4.991701 5.951232 18 C 2.538429 6.274704 8.761425 4.098533 5.466549 19 C 8.171747 11.458936 12.310115 7.975751 9.425708 20 C 3.975516 7.546839 9.489559 4.772255 6.241995 21 C 4.688368 8.631368 10.858377 6.109045 7.265594 22 C 6.059778 9.846209 11.670429 6.985910 8.199890 23 C 6.749153 10.108046 11.258217 6.768436 8.245687 24 C 6.283958 9.206180 9.946380 5.593797 7.362415 25 C 4.971844 7.897072 8.990176 4.460585 6.311584 26 C 5.203822 2.363852 3.615359 2.349414 2.870370 27 C 6.352174 3.613595 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603297 29 C 7.740383 3.611749 2.347312 4.930554 4.930351 30 C 6.833073 2.344152 3.602620 4.780941 4.369546 31 C 5.530503 1.355880 4.054957 3.669173 3.336044 32 H 8.282720 6.174908 6.167501 4.913652 3.115106 33 H 6.210111 2.658159 5.889391 4.680835 2.125935 34 H 4.140275 4.753596 5.716969 0.972490 3.449372 35 H 2.844579 2.359427 6.089890 3.348575 4.011813 36 H 2.442512 7.132030 10.548227 6.048756 6.850935 37 H 4.410668 8.648164 11.383386 6.625749 7.509980 38 H 6.753320 10.704443 12.722740 8.012549 9.057661 39 H 7.106750 9.643709 9.790057 5.760532 7.680902 40 H 4.914957 7.284203 7.969031 3.583843 5.777652 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890157 43 H 7.268918 2.557516 4.499190 5.745015 5.021928 44 H 3.696899 2.323566 6.410418 3.345464 2.051494 45 H 3.624458 3.890424 6.706646 2.569673 2.057495 46 H 4.224054 4.805363 5.409998 2.566733 5.213230 47 H 3.538570 4.577029 6.401582 3.903019 5.931652 48 H 4.648399 3.725026 4.678875 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849091 6.687457 0.000000 9 N 9.805656 12.011524 7.606903 0.000000 10 C 1.318912 1.355953 6.150977 10.861368 0.000000 11 C 2.201430 1.318532 5.760402 11.720728 2.082834 12 C 2.440057 3.587216 3.289156 9.910657 3.467768 13 C 3.199082 4.419370 2.954254 9.961469 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691606 6.888964 3.133187 10.287403 6.727062 16 C 4.971017 6.463243 1.301480 8.865702 6.188437 17 C 6.461741 8.097026 2.300805 7.744424 7.714508 18 C 5.739154 7.616701 1.376340 6.843816 7.043555 19 C 8.880915 11.094821 6.465148 1.159381 9.991056 20 C 6.218567 8.288062 2.455724 5.377842 7.513919 21 C 7.225901 9.252753 3.729502 4.819497 8.479127 22 C 7.968871 10.078039 4.867717 3.501293 9.177917 23 C 7.829001 10.035716 5.070849 2.586439 9.009759 24 C 6.910333 9.155419 4.228682 3.501697 8.107749 25 C 6.046761 8.245215 2.849258 4.820761 7.315558 26 C 3.623604 4.165872 4.410381 11.311540 4.260282 27 C 4.003138 4.542510 5.168120 11.526009 4.471474 28 C 4.966046 4.962065 6.510771 12.850482 5.126939 29 C 5.553760 5.069201 7.179011 13.910115 5.576061 30 C 5.283325 4.724755 6.658581 13.741115 5.402133 31 C 4.369148 4.260271 5.336464 12.503958 4.764638 32 H 2.094474 2.144663 6.881638 10.889340 1.077422 33 H 3.224400 2.146904 6.089147 12.468734 3.140440 34 H 3.495039 5.414606 1.963203 8.144248 4.741840 35 H 5.064008 5.867496 3.314919 10.914582 6.006621 36 H 7.349163 8.954200 3.340512 7.705569 8.580394 37 H 7.620822 9.509348 4.075696 5.620148 8.854038 38 H 8.837875 10.897267 5.825663 3.482906 10.014728 39 H 7.089045 9.347695 4.861877 3.484182 8.221039 40 H 5.505712 7.691279 2.492031 5.632210 6.768734 41 H 3.955906 4.916823 4.920314 10.751153 4.542623 42 H 6.465214 5.755102 8.247496 14.918041 6.342031 43 H 6.038565 5.194194 7.413559 14.630736 6.060878 44 H 3.283482 3.900035 3.763844 10.634489 4.106971 45 H 2.617363 4.195219 2.695281 8.931432 3.813703 46 H 5.622704 7.073838 2.924813 9.531993 6.710784 47 H 6.652378 7.841615 3.442809 10.485844 7.718584 48 H 5.881074 6.795665 4.132937 11.228243 6.762012 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054483 4.644404 4.772418 3.903910 4.683084 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730439 8.836429 8.881914 8.881636 9.192100 20 C 7.544260 5.242702 5.250234 4.912801 5.438264 21 C 8.530571 6.309412 6.508921 6.131033 6.725374 22 C 9.484764 7.380776 7.568028 7.321331 7.829562 23 C 9.563905 7.548916 7.585637 7.508454 7.869286 24 C 8.698737 6.687533 6.542277 6.558381 6.808785 25 C 7.652961 5.487345 5.288071 5.200207 5.508593 26 C 3.288780 2.527655 1.516856 2.516161 3.004353 27 C 4.020734 3.635618 2.525752 3.555135 3.568257 28 C 4.601412 4.770870 3.793463 4.696252 4.572379 29 C 4.613952 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119501 6.636149 7.564200 33 H 1.077247 2.824506 3.701125 4.708874 5.897304 34 H 4.702444 2.635689 1.919557 2.480672 3.010676 35 H 4.635092 2.753793 2.157521 1.089632 2.153933 36 H 7.919303 5.584676 5.822185 4.936931 5.688746 37 H 8.706243 6.488295 6.815129 6.306691 7.009524 38 H 10.310788 8.253305 8.534858 8.253692 8.805584 39 H 9.002541 7.132204 6.871179 7.025579 7.144455 40 H 7.110919 4.981114 4.553592 4.566513 4.736998 41 H 4.528530 3.894212 2.722211 3.780572 3.654791 42 H 5.437337 6.153093 5.413544 6.115784 6.037551 43 H 4.438195 5.042316 4.676273 5.095197 5.453680 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212738 46 H 6.182663 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818008 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192046 5.723102 10.259295 6.735350 27 C 4.828303 7.188268 6.530938 10.535843 7.363987 28 C 6.071711 8.467165 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781642 6.560178 11.427221 7.714894 32 H 7.058351 8.499331 7.730613 10.101935 8.036083 33 H 5.474574 7.183824 7.018311 11.441249 8.011373 34 H 2.471884 4.215838 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718737 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103293 6.269613 9.803100 6.921677 42 H 7.580029 9.971268 9.580131 13.922531 10.586925 43 H 6.474262 8.683999 8.601408 13.555842 9.809054 44 H 3.044836 4.662684 4.599775 9.536071 5.744261 45 H 2.631273 3.929371 3.454794 7.854768 4.314311 46 H 2.745178 4.782776 4.140798 8.473202 5.014650 47 H 2.699151 4.526652 4.395809 9.381798 5.560735 48 H 3.427843 5.713706 5.375101 10.150650 6.475176 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015673 9.054212 9.000452 7.886273 6.675574 27 C 8.707191 9.619734 9.370679 8.140695 7.048274 28 C 10.084165 11.001238 10.734291 9.485973 8.414383 29 C 10.820550 11.834396 11.695285 10.506546 9.357650 30 C 10.279455 11.387149 11.408391 10.317632 9.086629 31 C 8.923401 10.050459 10.127075 9.085934 7.826828 32 H 8.961960 9.525588 9.241068 8.344328 7.703714 33 H 8.978489 10.028904 10.215433 9.381261 8.253486 34 H 5.150185 6.028434 5.845084 4.704531 3.519380 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287234 9.088093 8.706864 7.420461 6.425484 42 H 11.895132 12.900324 12.735460 11.527314 10.398112 43 H 10.990086 12.147999 12.254044 11.213269 9.952426 44 H 6.707666 7.877602 8.207141 7.446395 6.198539 45 H 5.309632 6.355458 6.568343 5.797402 4.631574 46 H 6.363196 7.338803 7.212714 6.061504 4.841809 47 H 6.749455 7.894709 8.044361 7.084342 5.783795 48 H 7.780927 8.868498 8.852819 7.736635 6.467088 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140961 5.140122 5.716554 6.264138 6.259539 33 H 3.391199 4.303510 4.732770 4.444646 3.555369 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235025 8.256938 9.529090 9.938331 9.113068 37 H 8.325899 9.154322 10.513635 11.135353 10.472032 38 H 10.034666 10.647018 12.029421 12.830499 12.335104 39 H 8.102668 8.174856 9.471867 10.586612 10.537731 40 H 5.847118 6.099543 7.447746 8.446299 8.271498 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360045 3.611983 4.716919 5.485407 5.324399 47 H 3.996064 4.611341 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795495 4.215037 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720935 0.000000 33 H 2.930136 4.152623 0.000000 34 H 4.416303 5.385348 5.244194 0.000000 35 H 2.803854 7.005386 4.399700 3.489749 0.000000 36 H 7.763248 9.346525 8.018286 5.252155 5.199633 37 H 9.097918 9.409881 9.050673 5.697531 6.828508 38 H 10.983882 10.346152 10.833158 7.058323 8.936544 39 H 9.378742 8.349625 9.753941 4.965066 8.038298 40 H 7.068447 7.169789 7.725678 2.692930 5.585119 41 H 3.358287 5.065731 5.002523 3.154102 4.414042 42 H 3.376724 6.948095 5.218375 6.904250 5.946839 43 H 2.129348 6.938530 3.783349 6.532513 4.530010 44 H 2.971429 5.153165 2.542290 3.533476 2.451456 45 H 4.131067 4.681267 3.705987 2.394662 3.255360 46 H 4.353230 7.438347 6.390437 2.554056 3.054014 47 H 4.500980 8.580170 6.691433 3.838815 2.508830 48 H 3.199624 7.596611 5.773581 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845184 10.139080 7.350627 5.424781 42 H 10.993527 12.213372 13.901196 11.568683 9.467830 43 H 9.609601 11.098059 13.062257 11.487145 9.183551 44 H 5.522794 6.718529 8.684810 7.984370 5.778403 45 H 4.826102 5.501545 7.205780 6.319683 4.273435 46 H 5.800384 6.802815 8.359027 6.286891 3.970182 47 H 5.429807 6.937252 8.818641 7.498695 5.131832 48 H 6.718281 8.072714 9.857306 7.990351 5.624798 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714971 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372014 6.437115 6.187963 4.651480 4.331313 47 H 4.720722 6.816598 6.074780 4.767091 4.906078 48 H 3.316140 5.104180 4.705442 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972140317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573634207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000002 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000011 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3250. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2209 204. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3250. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1364 31. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000058 0.000005397 0.000002052 2 9 0.000002788 0.000004147 0.000001948 3 9 -0.000002562 -0.000002205 -0.000001156 4 8 -0.000001017 -0.000001279 -0.000000615 5 7 0.000004543 -0.000001240 0.000000162 6 7 0.000004432 -0.000003537 -0.000000796 7 7 0.000007108 -0.000002920 -0.000000142 8 7 -0.000001420 0.000001203 0.000000291 9 7 -0.000003533 -0.000007248 -0.000003175 10 6 0.000005937 -0.000004510 -0.000000933 11 6 0.000006143 -0.000000809 0.000000483 12 6 0.000002971 0.000000545 0.000000607 13 6 0.000000279 0.000000750 0.000000363 14 6 -0.000001076 0.000003039 0.000000995 15 6 -0.000003837 0.000003262 0.000000730 16 6 -0.000000820 0.000003012 0.000001045 17 6 -0.000000277 0.000003799 0.000001413 18 6 -0.000001068 0.000001601 0.000000405 19 6 -0.000003276 -0.000005646 -0.000002707 20 6 -0.000001601 -0.000000286 -0.000000332 21 6 -0.000000887 -0.000000135 -0.000000132 22 6 -0.000001307 -0.000001934 -0.000000919 23 6 -0.000002581 -0.000003915 -0.000001784 24 6 -0.000003350 -0.000004090 -0.000001893 25 6 -0.000002795 -0.000002301 -0.000001230 26 6 0.000000187 0.000000854 0.000000374 27 6 -0.000001132 -0.000000767 -0.000000482 28 6 -0.000001240 -0.000000606 -0.000000415 29 6 0.000000015 0.000001061 0.000000430 30 6 0.000001397 0.000002694 0.000001164 31 6 0.000001394 0.000002591 0.000001141 32 1 0.000006291 -0.000006389 -0.000001591 33 1 0.000006545 0.000000874 0.000001201 34 1 -0.000001261 -0.000001121 -0.000000592 35 1 -0.000000098 0.000004588 0.000001713 36 1 0.000000066 0.000004568 0.000001740 37 1 0.000000075 0.000001403 0.000000542 38 1 -0.000000845 -0.000001746 -0.000000789 39 1 -0.000004296 -0.000005616 -0.000002698 40 1 -0.000003384 -0.000002429 -0.000001372 41 1 -0.000002153 -0.000002112 -0.000001072 42 1 -0.000000093 0.000001119 0.000000423 43 1 0.000002376 0.000004062 0.000001856 44 1 0.000003893 0.000002241 0.000001354 45 1 0.000002982 0.000000064 0.000000421 46 1 -0.000004806 0.000001719 0.000000014 47 1 -0.000004754 0.000004845 0.000001207 48 1 -0.000004011 0.000003400 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007248 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000022 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 19 102 DE= 6.37D-12 DEPred=-2.84D-11 R=-2.24D-01 Trust test=-2.24D-01 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 Eigenvalues --- 0.00167 0.00232 0.00302 0.00357 0.00687 Eigenvalues --- 0.00871 0.01142 0.01383 0.01690 0.01773 Eigenvalues --- 0.01825 0.01900 0.01964 0.02111 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02243 Eigenvalues --- 0.02253 0.02257 0.02275 0.02282 0.02294 Eigenvalues --- 0.02308 0.02311 0.02321 0.02333 0.02586 Eigenvalues --- 0.02600 0.02702 0.03480 0.03867 0.04753 Eigenvalues --- 0.04832 0.04986 0.05396 0.05461 0.05596 Eigenvalues --- 0.05699 0.05936 0.06020 0.06549 0.07012 Eigenvalues --- 0.07582 0.08285 0.08547 0.09622 0.12783 Eigenvalues --- 0.14830 0.15569 0.15889 0.15901 0.15993 Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16020 Eigenvalues --- 0.16027 0.16088 0.16169 0.16664 0.17201 Eigenvalues --- 0.19214 0.19526 0.21044 0.22048 0.22260 Eigenvalues --- 0.22896 0.22908 0.23169 0.23670 0.24114 Eigenvalues --- 0.24368 0.24693 0.24907 0.25001 0.25042 Eigenvalues --- 0.25304 0.25598 0.25837 0.26607 0.26772 Eigenvalues --- 0.29551 0.30043 0.30600 0.31246 0.32610 Eigenvalues --- 0.33801 0.34274 0.34852 0.34962 0.35004 Eigenvalues --- 0.35066 0.35145 0.35381 0.35853 0.35950 Eigenvalues --- 0.35986 0.36005 0.36049 0.36056 0.36186 Eigenvalues --- 0.36407 0.36497 0.36704 0.37272 0.38531 Eigenvalues --- 0.39534 0.40953 0.41747 0.42475 0.42952 Eigenvalues --- 0.43296 0.44048 0.46113 0.46232 0.46977 Eigenvalues --- 0.47068 0.47335 0.47645 0.48104 0.48358 Eigenvalues --- 0.48842 0.49507 0.50770 0.52256 0.53067 Eigenvalues --- 0.53578 0.53816 0.54626 0.55824 0.60207 Eigenvalues --- 0.63609 0.67174 1.29269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.05501338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68865 0.31135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 -0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 -0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 -0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 -0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 -0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 -0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 0.00000 1.89598 A20 1.89853 -0.00000 -0.00000 0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 0.00000 0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 -0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 0.00000 -0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 0.00000 1.89708 A38 1.89417 0.00000 -0.00000 0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 -0.00000 0.00000 -0.00000 0.00000 1.92941 A43 2.10537 0.00000 -0.00000 0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 0.00000 2.24828 A45 1.98931 0.00000 -0.00000 0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 0.00000 2.09863 A53 2.07612 0.00000 -0.00000 0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 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A73 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 0.00000 2.09980 A77 2.12069 -0.00000 -0.00000 0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 -0.00000 0.00000 2.07780 A79 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 -0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 -0.00000 0.00000 0.00000 3.14138 A85 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 0.00000 0.00051 D2 3.13298 -0.00000 -0.00000 0.00000 -0.00000 3.13298 D3 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 -0.00000 0.00000 -0.00000 -3.12076 D5 1.24163 0.00000 -0.00000 -0.00000 -0.00000 1.24163 D6 -0.85335 -0.00000 -0.00000 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0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.824739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902444 8.102869 6.706420 2 9 0 -1.699274 11.030196 3.033320 3 9 0 2.320434 9.171559 -0.074988 4 8 0 1.177585 8.315601 4.491143 5 7 0 1.079837 11.286285 4.981159 6 7 0 2.365005 11.070279 5.328369 7 7 0 2.159985 13.023989 4.212445 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576365 4.014604 12.029187 10 6 0 2.968599 12.139599 4.846957 11 6 0 0.978610 12.447411 4.314609 12 6 0 0.046888 10.313641 5.240529 13 6 0 0.063548 9.133604 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261721 7.089068 3.486858 16 6 0 -1.427504 7.895019 5.824001 17 6 0 -2.170446 7.374838 8.072031 18 6 0 -0.877060 7.027927 7.795430 19 6 0 2.820370 4.524955 11.313523 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208787 6.272133 10.078870 22 6 0 0.686815 5.661130 10.934427 23 6 0 1.889665 5.153232 10.432868 24 6 0 2.180758 5.263834 9.070542 25 6 0 1.275255 5.874575 8.223253 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221020 9.172602 1.994430 28 6 0 1.316975 9.629085 0.693063 29 6 0 0.422668 10.534039 0.153056 30 6 0 -0.605852 11.000354 0.960016 31 6 0 -0.699048 10.542222 2.258826 32 1 0 4.029072 12.289096 4.964792 33 1 0 0.039477 12.822861 3.943764 34 1 0 0.993770 7.855467 5.327938 35 1 0 -2.085063 8.974373 4.124948 36 1 0 -2.727324 7.232079 8.981705 37 1 0 -1.126500 6.675038 10.482836 38 1 0 0.465387 5.580104 11.988532 39 1 0 3.109679 4.870390 8.684138 40 1 0 1.494084 5.955008 7.169071 41 1 0 1.937964 8.466337 2.381126 42 1 0 0.532955 10.865641 -0.868446 43 1 0 -1.330828 11.713257 0.596403 44 1 0 -0.907592 10.831381 5.208791 45 1 0 0.198774 9.920681 6.242960 46 1 0 -0.410921 6.452187 3.721432 47 1 0 -2.176944 6.517093 3.627397 48 1 0 -1.196980 7.386885 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848560 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647509 4.215518 4.784174 0.000000 5 N 5.382307 3.403398 5.619232 3.012414 0.000000 6 N 6.200852 4.667678 5.727424 3.114348 1.348655 7 N 7.487691 4.501047 5.766197 4.817852 2.185693 8 N 2.551119 5.225411 7.391480 2.794644 4.523119 9 N 9.328490 12.568872 13.216755 9.004157 10.429991 10 C 7.363554 5.129239 5.784023 4.237605 2.076915 11 C 6.297491 3.289569 5.639171 4.140364 1.342665 12 C 3.966725 2.904188 5.893054 2.414999 1.442322 13 C 3.993446 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753045 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956330 4.300910 17 C 1.711941 6.242776 9.474710 4.991704 5.951239 18 C 2.538429 6.274702 8.761427 4.098534 5.466551 19 C 8.171747 11.458931 12.310119 7.975751 9.425703 20 C 3.975516 7.546836 9.489562 4.772256 6.241995 21 C 4.688368 8.631367 10.858382 6.109049 7.265599 22 C 6.059778 9.846207 11.670435 6.985913 8.199893 23 C 6.749153 10.108042 11.258222 6.768437 8.245684 24 C 6.283958 9.206174 9.946383 5.593794 7.362405 25 C 4.971845 7.897066 8.990178 4.460582 6.311575 26 C 5.203824 2.363852 3.615359 2.349414 2.870368 27 C 6.352175 3.613595 2.343332 2.640059 3.661712 28 C 7.502886 4.066654 1.343935 4.021204 4.603294 29 C 7.740384 3.611749 2.347312 4.930554 4.930347 30 C 6.833075 2.344152 3.602620 4.780941 4.369541 31 C 5.530505 1.355880 4.054957 3.669173 3.336039 32 H 8.282734 6.174898 6.167484 4.913653 3.115106 33 H 6.210112 2.658159 5.889408 4.680844 2.125935 34 H 4.140278 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442512 7.132031 10.548229 6.048759 6.850944 37 H 4.410668 8.648165 11.383392 6.625756 7.509991 38 H 6.753320 10.704442 12.722746 8.012554 9.057667 39 H 7.106750 9.643702 9.790059 5.760527 7.680887 40 H 4.914958 7.284196 7.969031 3.583835 5.777636 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890152 43 H 7.268920 2.557516 4.499190 5.745015 5.021922 44 H 3.696905 2.323567 6.410420 3.345464 2.051494 45 H 3.624471 3.890424 6.706645 2.569672 2.057496 46 H 4.224049 4.805363 5.409999 2.566733 5.213231 47 H 3.538562 4.577029 6.401582 3.903018 5.931652 48 H 4.648394 3.725026 4.678876 3.271171 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687456 0.000000 9 N 9.805657 12.011520 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861370 0.000000 11 C 2.201429 1.318532 5.760399 11.720720 2.082834 12 C 2.440057 3.587216 3.289152 9.910649 3.467768 13 C 3.199078 4.419372 2.954253 9.961467 4.224324 14 C 4.643878 5.818385 2.463369 10.008404 5.715314 15 C 5.691603 6.888964 3.133191 10.287410 6.727060 16 C 4.971021 6.463244 1.301480 8.865702 6.188440 17 C 6.461755 8.097033 2.300805 7.744424 7.714521 18 C 5.739162 7.616704 1.376340 6.843816 7.043562 19 C 8.880917 11.094818 6.465149 1.159381 9.991058 20 C 6.218573 8.288063 2.455724 5.377841 7.513925 21 C 7.225916 9.252761 3.729503 4.819497 8.479142 22 C 7.968883 10.078044 4.867717 3.501293 9.177929 23 C 7.829004 10.035714 5.070849 2.586439 9.009762 24 C 6.910326 9.155411 4.228682 3.501696 8.107743 25 C 6.046755 8.245208 2.849258 4.820761 7.315553 26 C 3.623594 4.165871 4.410381 11.311540 4.260275 27 C 4.003126 4.542512 5.168120 11.526012 4.471466 28 C 4.966031 4.962065 6.510771 12.850485 5.126927 29 C 5.553745 5.069197 7.179011 13.910116 5.576047 30 C 5.283312 4.724748 6.658580 13.741113 5.402119 31 C 4.369137 4.260266 5.336462 12.503956 4.764627 32 H 2.094474 2.144663 6.881641 10.889345 1.077422 33 H 3.224400 2.146904 6.089143 12.468723 3.140440 34 H 3.495039 5.414610 1.963203 8.144248 4.741843 35 H 5.064005 5.867493 3.314918 10.914581 6.006617 36 H 7.349180 8.954209 3.340512 7.705569 8.580409 37 H 7.620845 9.509362 4.075696 5.620147 8.854060 38 H 8.837892 10.897276 5.825663 3.482906 10.014746 39 H 7.089030 9.347681 4.861877 3.484182 8.221025 40 H 5.505696 7.691265 2.492031 5.632210 6.768720 41 H 3.955896 4.916829 4.920315 10.751157 4.542618 42 H 6.465199 5.755097 8.247496 14.918043 6.342016 43 H 6.038552 5.194185 7.413558 14.630734 6.060863 44 H 3.283483 3.900034 3.763837 10.634478 4.106971 45 H 2.617366 4.195219 2.695277 8.931422 3.813705 46 H 5.622702 7.073841 2.924818 9.532002 6.710783 47 H 6.652376 7.841615 3.442814 10.485853 7.718582 48 H 5.881068 6.795665 4.132941 11.228251 6.762008 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438658 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054486 4.644409 4.772420 3.903910 4.683082 18 C 6.703017 4.263463 4.238715 3.656582 4.326141 19 C 10.730432 8.836421 8.881912 8.881637 9.192107 20 C 7.544258 5.242699 5.250234 4.912801 5.438268 21 C 8.530573 6.309413 6.508923 6.131034 6.725376 22 C 9.484764 7.380775 7.568030 7.321332 7.829565 23 C 9.563899 7.548909 7.585636 7.508455 7.869292 24 C 8.698726 6.687522 6.542273 6.558382 6.808793 25 C 7.652952 5.487334 5.288067 5.200208 5.508600 26 C 3.288784 2.527655 1.516856 2.516161 3.004353 27 C 4.020741 3.635617 2.525752 3.555135 3.568257 28 C 4.601418 4.770869 3.793463 4.696252 4.572379 29 C 4.613955 5.106092 4.334196 5.072474 5.081262 30 C 3.982183 4.384112 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119498 6.636147 7.564196 33 H 1.077247 2.824507 3.701131 4.708875 5.897309 34 H 4.702448 2.635687 1.919557 2.480672 3.010678 35 H 4.635090 2.753793 2.157521 1.089632 2.153933 36 H 7.919307 5.584682 5.822188 4.936930 5.688743 37 H 8.706251 6.488301 6.815134 6.306691 7.009523 38 H 10.310791 8.253306 8.534860 8.253693 8.805586 39 H 9.002527 7.132188 6.871173 7.025580 7.144466 40 H 7.110905 4.981098 4.553584 4.566514 4.737009 41 H 4.528539 3.894212 2.722211 3.780572 3.654791 42 H 5.437339 6.153092 5.413544 6.115784 6.037552 43 H 4.438192 5.042315 4.676273 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182667 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192048 5.723102 10.259295 6.735350 27 C 4.828303 7.188270 6.530939 10.535845 7.363989 28 C 6.071712 8.467167 7.875496 11.878826 8.740174 29 C 6.522820 8.911507 8.508114 12.900158 9.518454 30 C 5.828942 8.134683 7.910538 12.683252 9.047372 31 C 4.499867 6.781643 6.560178 11.427219 7.714893 32 H 7.058355 8.499346 7.730623 10.101942 8.036092 33 H 5.474573 7.183822 7.018307 11.441239 8.011367 34 H 2.471885 4.215841 3.205206 7.089147 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667712 3.397195 40 H 3.756134 4.032374 2.676902 4.580454 2.144324 41 H 4.848316 7.103295 6.269615 9.803104 6.921680 42 H 7.580029 9.971269 9.580132 13.922533 10.586926 43 H 6.474262 8.684000 8.601408 13.555840 9.809053 44 H 3.044833 4.662685 4.599771 9.536060 5.744254 45 H 2.631276 3.929380 3.454795 7.854758 4.314308 46 H 2.745178 4.782774 4.140800 8.473211 5.014655 47 H 2.699150 4.526648 4.395811 9.381807 5.560740 48 H 3.427843 5.713704 5.375102 10.150657 6.475180 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015675 9.054213 9.000452 7.886271 6.675571 27 C 8.707194 9.619738 9.370681 8.140695 7.048273 28 C 10.084168 11.001242 10.734293 9.485974 8.414383 29 C 10.820553 11.834398 11.695286 10.506545 9.357649 30 C 10.279456 11.387149 11.408390 10.317630 9.086626 31 C 8.923402 10.050459 10.127073 9.085930 7.826825 32 H 8.961980 9.525606 9.241075 8.344325 7.703711 33 H 8.978485 10.028899 10.215423 9.381249 8.253475 34 H 5.150189 6.028437 5.845085 4.704528 3.519377 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287239 9.088098 8.706868 7.420462 6.425485 42 H 11.895134 12.900326 12.735461 11.527314 10.398112 43 H 10.990086 12.147999 12.254042 11.213266 9.952423 44 H 6.707662 7.877597 8.207131 7.446382 6.198526 45 H 5.309634 6.355456 6.568334 5.797388 4.631560 46 H 6.363199 7.338808 7.212722 6.061515 4.841820 47 H 6.749456 7.894712 8.044369 7.084353 5.783805 48 H 7.780929 8.868501 8.852825 7.736643 6.467096 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140951 5.140110 5.716537 6.264118 6.259521 33 H 3.391210 4.303525 4.732786 4.444660 3.555380 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235027 8.256940 9.529092 9.938332 9.113069 37 H 8.325903 9.154327 10.513640 11.135356 10.472035 38 H 10.034669 10.647023 12.029426 12.830502 12.335105 39 H 8.102664 8.174855 9.471866 10.586610 10.537726 40 H 5.847113 6.099540 7.447744 8.446297 8.271494 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360045 3.611984 4.716919 5.485407 5.324400 47 H 3.996064 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795496 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720921 0.000000 33 H 2.930145 4.152623 0.000000 34 H 4.416303 5.385350 5.244198 0.000000 35 H 2.803854 7.005382 4.399699 3.489750 0.000000 36 H 7.763250 9.346544 8.018284 5.252158 5.199633 37 H 9.097920 9.409908 9.050673 5.697537 6.828508 38 H 10.983883 10.346176 10.833154 7.058327 8.936544 39 H 9.378737 8.349612 9.753926 4.965061 8.038298 40 H 7.068442 7.169776 7.725665 2.692922 5.585119 41 H 3.358287 5.065722 5.002538 3.154103 4.414042 42 H 3.376724 6.948073 5.218389 6.904250 5.946839 43 H 2.129348 6.938512 3.783356 6.532513 4.530009 44 H 2.971430 5.153166 2.542287 3.533474 2.451455 45 H 4.131067 4.681269 3.705985 2.394659 3.255363 46 H 4.353230 7.438346 6.390444 2.554058 3.054014 47 H 4.500980 8.580168 6.691436 3.838817 2.508830 48 H 3.199624 7.596604 5.773588 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264139 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768316 4.285667 4.942264 2.466165 0.000000 41 H 8.176549 8.845190 10.139086 7.350626 5.424779 42 H 10.993528 12.213375 13.901199 11.568682 9.467828 43 H 9.609602 11.098061 13.062257 11.487140 9.183547 44 H 5.522796 6.718530 8.684806 7.984354 5.778387 45 H 4.826112 5.501554 7.205782 6.319664 4.273415 46 H 5.800382 6.802815 8.359030 6.286904 3.970195 47 H 5.429801 6.937249 8.818642 7.498710 5.131847 48 H 6.718278 8.072713 9.857309 7.990361 5.624807 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187963 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767090 4.906080 48 H 3.316140 5.104181 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972707989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574201864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000004 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2839 874. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000137 0.000005403 0.000002059 2 9 0.000002806 0.000004134 0.000001921 3 9 -0.000002530 -0.000002213 -0.000001182 4 8 -0.000001013 -0.000001242 -0.000000596 5 7 0.000004571 -0.000001126 0.000000119 6 7 0.000004362 -0.000003550 -0.000000735 7 7 0.000007033 -0.000002925 -0.000000214 8 7 -0.000001389 0.000001183 0.000000203 9 7 -0.000003572 -0.000007229 -0.000003212 10 6 0.000005983 -0.000004518 -0.000000865 11 6 0.000006120 -0.000000918 0.000000483 12 6 0.000003057 0.000000574 0.000000612 13 6 0.000000242 0.000000750 0.000000277 14 6 -0.000001078 0.000003054 0.000001025 15 6 -0.000003850 0.000003274 0.000000726 16 6 -0.000000914 0.000003040 0.000000996 17 6 -0.000000319 0.000003826 0.000001403 18 6 -0.000001090 0.000001582 0.000000513 19 6 -0.000003106 -0.000005753 -0.000002551 20 6 -0.000001592 -0.000000294 -0.000000303 21 6 -0.000000898 -0.000000102 -0.000000154 22 6 -0.000001419 -0.000001876 -0.000000895 23 6 -0.000002622 -0.000003896 -0.000001821 24 6 -0.000003326 -0.000004098 -0.000002004 25 6 -0.000002821 -0.000002301 -0.000001254 26 6 0.000000195 0.000000869 0.000000321 27 6 -0.000001206 -0.000000739 -0.000000392 28 6 -0.000001191 -0.000000656 -0.000000379 29 6 -0.000000010 0.000001097 0.000000386 30 6 0.000001318 0.000002713 0.000001238 31 6 0.000001450 0.000002532 0.000001181 32 1 0.000006313 -0.000006383 -0.000001573 33 1 0.000006577 0.000000866 0.000001186 34 1 -0.000001260 -0.000001134 -0.000000594 35 1 -0.000000079 0.000004553 0.000001721 36 1 0.000000075 0.000004574 0.000001739 37 1 0.000000102 0.000001414 0.000000541 38 1 -0.000000831 -0.000001736 -0.000000761 39 1 -0.000004288 -0.000005644 -0.000002697 40 1 -0.000003389 -0.000002443 -0.000001376 41 1 -0.000002150 -0.000002099 -0.000001087 42 1 -0.000000086 0.000001123 0.000000392 43 1 0.000002377 0.000004057 0.000001842 44 1 0.000003890 0.000002247 0.000001366 45 1 0.000002975 0.000000059 0.000000411 46 1 -0.000004798 0.000001711 0.000000015 47 1 -0.000004747 0.000004849 0.000001206 48 1 -0.000004010 0.000003393 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007229 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000025 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 19 103 DE= -2.00D-11 DEPred=-4.82D-12 R= 4.15D+00 Trust test= 4.15D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 Eigenvalues --- 0.00222 0.00231 0.00279 0.00353 0.00686 Eigenvalues --- 0.00884 0.01136 0.01377 0.01691 0.01767 Eigenvalues --- 0.01815 0.01892 0.01963 0.02111 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02238 0.02243 Eigenvalues --- 0.02253 0.02257 0.02275 0.02282 0.02293 Eigenvalues --- 0.02307 0.02311 0.02320 0.02333 0.02573 Eigenvalues --- 0.02599 0.02697 0.03481 0.03859 0.04751 Eigenvalues --- 0.04825 0.04978 0.05379 0.05452 0.05593 Eigenvalues --- 0.05698 0.05922 0.06013 0.06536 0.06947 Eigenvalues --- 0.07571 0.08231 0.08528 0.09617 0.12782 Eigenvalues --- 0.14773 0.15519 0.15893 0.15902 0.15992 Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16021 Eigenvalues --- 0.16029 0.16086 0.16166 0.16667 0.17172 Eigenvalues --- 0.19203 0.19522 0.21044 0.22048 0.22245 Eigenvalues --- 0.22881 0.22906 0.23151 0.23668 0.24107 Eigenvalues --- 0.24385 0.24700 0.24895 0.24999 0.25037 Eigenvalues --- 0.25321 0.25603 0.25827 0.26558 0.26778 Eigenvalues --- 0.29495 0.30058 0.30558 0.31190 0.32594 Eigenvalues --- 0.33810 0.34606 0.34846 0.34966 0.35001 Eigenvalues --- 0.35062 0.35171 0.35406 0.35855 0.35950 Eigenvalues --- 0.35986 0.36006 0.36049 0.36056 0.36182 Eigenvalues --- 0.36407 0.36497 0.36773 0.37293 0.38501 Eigenvalues --- 0.39406 0.40828 0.41752 0.42476 0.42946 Eigenvalues --- 0.43276 0.43999 0.46102 0.46222 0.46968 Eigenvalues --- 0.47027 0.47330 0.47639 0.48093 0.48355 Eigenvalues --- 0.48841 0.49463 0.50775 0.52239 0.53042 Eigenvalues --- 0.53527 0.53789 0.54632 0.55763 0.60229 Eigenvalues --- 0.63598 0.67468 1.29275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.49053945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21756862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 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 0.000149 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.983612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902433 8.102893 6.706429 2 9 0 -1.699287 11.030183 3.033304 3 9 0 2.320451 9.171565 -0.074976 4 8 0 1.177588 8.315618 4.491153 5 7 0 1.079821 11.286297 4.981164 6 7 0 2.364982 11.070302 5.328405 7 7 0 2.159977 13.023994 4.212447 8 7 0 -0.480229 7.326216 6.511738 9 7 0 3.576361 4.014569 12.029168 10 6 0 2.968582 12.139618 4.846992 11 6 0 0.978603 12.447412 4.314594 12 6 0 0.046872 10.313652 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261706 7.089062 3.486862 16 6 0 -1.427502 7.895022 5.824002 17 6 0 -2.170435 7.374862 8.072040 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820367 4.524928 11.313507 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208764 6.272164 10.078874 22 6 0 0.686836 5.661152 10.934427 23 6 0 1.889664 5.153215 10.432857 24 6 0 2.180738 5.263786 9.070524 25 6 0 1.275238 5.874536 8.223240 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221028 9.172608 1.994437 28 6 0 1.316985 9.629085 0.693067 29 6 0 0.422672 10.534029 0.153052 30 6 0 -0.605855 11.000339 0.960006 31 6 0 -0.699054 10.542213 2.258817 32 1 0 4.029051 12.289123 4.964848 33 1 0 0.039475 12.822850 3.943722 34 1 0 0.993771 7.855480 5.327945 35 1 0 -2.085065 8.974364 4.124942 36 1 0 -2.727308 7.232113 8.981718 37 1 0 -1.126460 6.675102 10.482848 38 1 0 0.465423 5.580150 11.988537 39 1 0 3.109643 4.870311 8.684112 40 1 0 1.494051 5.954946 7.169053 41 1 0 1.937976 8.466351 2.381139 42 1 0 0.532961 10.865627 -0.868451 43 1 0 -1.330836 11.713234 0.596385 44 1 0 -0.907609 10.831388 5.208777 45 1 0 0.198749 9.920695 6.242959 46 1 0 -0.410903 6.452188 3.721442 47 1 0 -2.176926 6.517081 3.627399 48 1 0 -1.196962 7.386875 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848550 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382281 3.403409 5.619235 3.012408 0.000000 6 N 6.200817 4.667696 5.727453 3.114351 1.348655 7 N 7.487669 4.501065 5.766191 4.817839 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523125 9 N 9.328489 12.568885 13.216740 9.004155 10.430010 10 C 7.363523 5.129260 5.784046 4.237601 2.076915 11 C 6.297473 3.289580 5.639154 4.140349 1.342665 12 C 3.966702 2.904190 5.893054 2.414998 1.442322 13 C 3.993436 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822759 15 C 3.753059 3.991194 5.464006 2.909157 5.033137 16 C 1.731274 4.206078 7.104552 2.956329 4.300906 17 C 1.711941 6.242772 9.474707 4.991696 5.951218 18 C 2.538429 6.274704 8.761422 4.098529 5.466545 19 C 8.171747 11.458943 12.310106 7.975749 9.425719 20 C 3.975516 7.546842 9.489554 4.772252 6.241996 21 C 4.688369 8.631365 10.858367 6.109035 7.265579 22 C 6.059779 9.846209 11.670418 6.985901 8.199881 23 C 6.749153 10.108052 11.258209 6.768434 8.245696 24 C 6.283956 9.206191 9.946378 5.593803 7.362440 25 C 4.971843 7.897083 8.990175 4.460592 6.311608 26 C 5.203818 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613595 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603299 29 C 7.740381 3.611749 2.347312 4.930554 4.930356 30 C 6.833070 2.344152 3.602620 4.780941 4.369552 31 C 5.530498 1.355880 4.054957 3.669173 3.336049 32 H 8.282699 6.174921 6.167521 4.913652 3.115106 33 H 6.210102 2.658160 5.889370 4.680825 2.125935 34 H 4.140270 4.753597 5.716968 0.972490 3.449372 35 H 2.844579 2.359426 6.089891 3.348575 4.011814 36 H 2.442512 7.132026 10.548225 6.048749 6.850918 37 H 4.410670 8.648154 11.383373 6.625733 7.509949 38 H 6.753321 10.704440 12.722726 8.012536 9.057642 39 H 7.106748 9.643726 9.790058 5.760545 7.680942 40 H 4.914954 7.284220 7.969036 3.583862 5.777694 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890162 43 H 7.268915 2.557516 4.499190 5.745015 5.021934 44 H 3.696886 2.323565 6.410416 3.345464 2.051494 45 H 3.624436 3.890423 6.706648 2.569674 2.057495 46 H 4.224062 4.805362 5.410000 2.566735 5.213230 47 H 3.538585 4.577027 6.401583 3.903020 5.931652 48 H 4.648407 3.725024 4.678876 3.271172 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849091 6.687459 0.000000 9 N 9.805663 12.011537 7.606902 0.000000 10 C 1.318912 1.355953 6.150977 10.861376 0.000000 11 C 2.201430 1.318532 5.760407 11.720744 2.082834 12 C 2.440057 3.587216 3.289162 9.910671 3.467768 13 C 3.199086 4.419368 2.954256 9.961471 4.224328 14 C 4.643882 5.818385 2.463368 10.008400 5.715317 15 C 5.691610 6.888963 3.133181 10.287390 6.727065 16 C 4.971012 6.463240 1.301480 8.865701 6.188433 17 C 6.461719 8.097013 2.300805 7.744424 7.714488 18 C 5.739142 7.616697 1.376340 6.843815 7.043545 19 C 8.880920 11.094832 6.465147 1.159381 9.991061 20 C 6.218560 8.288061 2.455723 5.377841 7.513912 21 C 7.225874 9.252735 3.729501 4.819497 8.479100 22 C 7.968849 10.078026 4.867716 3.501293 9.177895 23 C 7.829003 10.035723 5.070848 2.586439 9.009761 24 C 6.910357 9.155445 4.228682 3.501696 8.107774 25 C 6.046784 8.245239 2.849258 4.820761 7.315580 26 C 3.623615 4.165872 4.410382 11.311541 4.260291 27 C 4.003151 4.542507 5.168119 11.526005 4.471483 28 C 4.966061 4.962064 6.510769 12.850477 5.126952 29 C 5.553777 5.069205 7.179010 13.910113 5.576077 30 C 5.283341 4.724763 6.658581 13.741116 5.402149 31 C 4.369161 4.260278 5.336465 12.503961 4.764651 32 H 2.094474 2.144663 6.881637 10.889343 1.077422 33 H 3.224400 2.146904 6.089154 12.468754 3.140440 34 H 3.495040 5.414602 1.963201 8.144246 4.741839 35 H 5.064010 5.867499 3.314919 10.914582 6.006624 36 H 7.349137 8.954183 3.340512 7.705568 8.580369 37 H 7.620776 9.509313 4.075693 5.620148 8.853992 38 H 8.837842 10.897243 5.825661 3.482906 10.014694 39 H 7.089088 9.347738 4.861877 3.484181 8.221084 40 H 5.505758 7.691321 2.492032 5.632210 6.768779 41 H 3.955916 4.916816 4.920312 10.751145 4.542627 42 H 6.465232 5.755107 8.247495 14.918038 6.342049 43 H 6.038580 5.194206 7.413560 14.630740 6.060895 44 H 3.283481 3.900036 3.763854 10.634507 4.106971 45 H 2.617360 4.195219 2.695288 8.931450 3.813701 46 H 5.622709 7.073836 2.924805 9.531976 6.710786 47 H 6.652381 7.841615 3.442803 10.485828 7.718586 48 H 5.881081 6.795665 4.132932 11.228229 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503897 1.499627 2.477758 17 C 7.054474 4.644394 4.772413 3.903911 4.683089 18 C 6.703016 4.263463 4.238713 3.656581 4.326138 19 C 10.730453 8.836441 8.881916 8.881634 9.192088 20 C 7.544264 5.242707 5.250234 4.912799 5.438258 21 C 8.530560 6.309404 6.508914 6.131031 6.725373 22 C 9.484759 7.380773 7.568023 7.321329 7.829558 23 C 9.563916 7.548927 7.585639 7.508452 7.869275 24 C 8.698763 6.687557 6.542286 6.558379 6.808769 25 C 7.652986 5.487368 5.288080 5.200206 5.508578 26 C 3.288775 2.527655 1.516856 2.516161 3.004353 27 C 4.020726 3.635618 2.525752 3.555135 3.568258 28 C 4.601404 4.770870 3.793463 4.696253 4.572379 29 C 4.613949 5.106093 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701117 4.708871 5.897298 34 H 4.702441 2.635691 1.919558 2.480671 3.010674 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919291 5.584664 5.822180 4.936931 5.688752 37 H 8.706217 6.488273 6.815116 6.306687 7.009527 38 H 10.310773 8.253295 8.534849 8.253690 8.805582 39 H 9.002581 7.132237 6.871193 7.025578 7.144435 40 H 7.110959 4.981150 4.553610 4.566512 4.736976 41 H 4.528519 3.894212 2.722211 3.780573 3.654793 42 H 5.437333 6.153093 5.413544 6.115784 6.037551 43 H 4.438198 5.042316 4.676273 5.095197 5.453678 44 H 2.639866 1.086321 2.183123 2.664023 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182659 4.174695 2.771825 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818005 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828302 7.188266 6.530935 10.535838 7.363984 28 C 6.071711 8.467163 7.875492 11.878818 8.740169 29 C 6.522820 8.911504 8.508111 12.900155 9.518451 30 C 5.828941 8.134680 7.910537 12.683254 9.047373 31 C 4.499866 6.781639 6.560178 11.427224 7.714895 32 H 7.058346 8.499307 7.730600 10.101936 8.036073 33 H 5.474575 7.183821 7.018314 11.441267 8.011381 34 H 2.471882 4.215833 3.205200 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803093 6.921672 42 H 7.580028 9.971266 9.580130 13.922528 10.586923 43 H 6.474262 8.683997 8.601408 13.555845 9.809055 44 H 3.044837 4.662679 4.599779 9.536088 5.744271 45 H 2.631268 3.929355 3.454792 7.854784 4.314317 46 H 2.745178 4.782779 4.140794 8.473186 5.014641 47 H 2.699152 4.526661 4.395809 9.381784 5.560729 48 H 3.427843 5.713710 5.375099 10.150637 6.475170 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015666 9.054206 9.000452 7.886279 6.675580 27 C 8.707181 9.619725 9.370674 8.140697 7.048276 28 C 10.084156 11.001229 10.734286 9.485973 8.414385 29 C 10.820543 11.834389 11.695282 10.506549 9.357653 30 C 10.279450 11.387144 11.408392 10.317638 9.086635 31 C 8.923396 10.050455 10.127077 9.085942 7.826836 32 H 8.961927 9.525559 9.241065 8.344351 7.703735 33 H 8.978485 10.028906 10.215448 9.381288 8.253511 34 H 5.150175 6.028426 5.845082 4.704537 3.519388 35 H 6.802330 8.064112 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287224 9.088082 8.706858 7.420460 6.425485 42 H 11.895124 12.900317 12.735457 11.527316 10.398115 43 H 10.990081 12.147996 12.254047 11.213277 9.952433 44 H 6.707664 7.877605 8.207156 7.446420 6.198563 45 H 5.309622 6.355455 6.568357 5.797431 4.631602 46 H 6.363192 7.338796 7.212699 6.061483 4.841790 47 H 6.749457 7.894707 8.044349 7.084321 5.783774 48 H 7.780925 8.868493 8.852808 7.736619 6.467074 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140973 5.140136 5.716573 6.264160 6.259559 33 H 3.391186 4.303492 4.732750 4.444628 3.555357 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949466 4.038497 36 H 7.235021 8.256935 9.529088 9.938328 9.113066 37 H 8.325886 9.154308 10.513622 11.135341 10.472022 38 H 10.034657 10.647006 12.029409 12.830489 12.335096 39 H 8.102680 8.174863 9.471872 10.586619 10.537741 40 H 5.847132 6.099553 7.447754 8.446308 8.271509 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360046 3.611985 4.716920 5.485407 5.324399 47 H 3.996064 4.611343 5.522888 5.913110 5.448197 48 H 2.664159 3.039034 3.795496 4.215037 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720950 0.000000 33 H 2.930126 4.152623 0.000000 34 H 4.416303 5.385347 5.244190 0.000000 35 H 2.803854 7.005389 4.399700 3.489749 0.000000 36 H 7.763245 9.346496 8.018282 5.252149 5.199634 37 H 9.097906 9.409827 9.050657 5.697516 6.828506 38 H 10.983875 10.346109 10.833152 7.058311 8.936543 39 H 9.378755 8.349671 9.753979 4.965078 8.038300 40 H 7.068461 7.169835 7.725714 2.692951 5.585120 41 H 3.358287 5.065740 5.002505 3.154101 4.414044 42 H 3.376724 6.948119 5.218358 6.904249 5.946840 43 H 2.129348 6.938552 3.783341 6.532513 4.530009 44 H 2.971427 5.153165 2.542293 3.533479 2.451456 45 H 4.131068 4.681264 3.705990 2.394666 3.255357 46 H 4.353230 7.438351 6.390430 2.554053 3.054014 47 H 4.500978 8.580174 6.691429 3.838813 2.508829 48 H 3.199622 7.596619 5.773572 3.653528 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264149 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768310 4.285667 4.942264 2.466166 0.000000 41 H 8.176543 8.845169 10.139066 7.350631 5.424789 42 H 10.993526 12.213360 13.901186 11.568689 9.467837 43 H 9.609599 11.098049 13.062251 11.487157 9.183563 44 H 5.522787 6.718515 8.684807 7.984404 5.778437 45 H 4.826084 5.501519 7.205769 6.319724 4.273479 46 H 5.800389 6.802817 8.359022 6.286864 3.970153 47 H 5.429818 6.937264 8.818644 7.498667 5.131801 48 H 6.718287 8.072716 9.857303 7.990331 5.624778 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714969 0.000000 45 H 4.478133 7.181695 6.118548 1.767180 0.000000 46 H 3.372017 6.437115 6.187962 4.651481 4.331312 47 H 4.720724 6.816598 6.074777 4.767091 4.906075 48 H 3.316142 5.104179 4.705440 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972383393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573877283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2786 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2352. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 386. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000030 0.000005409 0.000002059 2 9 0.000002772 0.000004176 0.000001959 3 9 -0.000002579 -0.000002206 -0.000001144 4 8 -0.000000966 -0.000001260 -0.000000685 5 7 0.000004529 -0.000001267 0.000000187 6 7 0.000004560 -0.000003600 -0.000000779 7 7 0.000007102 -0.000002972 -0.000000036 8 7 -0.000001439 0.000001173 0.000000411 9 7 -0.000003504 -0.000007264 -0.000003140 10 6 0.000005838 -0.000004429 -0.000001021 11 6 0.000006229 -0.000000719 0.000000401 12 6 0.000002924 0.000000507 0.000000614 13 6 0.000000252 0.000000669 0.000000405 14 6 -0.000001020 0.000003085 0.000000974 15 6 -0.000003844 0.000003261 0.000000735 16 6 -0.000000769 0.000002973 0.000001123 17 6 -0.000000236 0.000003752 0.000001373 18 6 -0.000001028 0.000001634 0.000000343 19 6 -0.000003417 -0.000005545 -0.000002850 20 6 -0.000001615 -0.000000277 -0.000000361 21 6 -0.000000879 -0.000000149 -0.000000142 22 6 -0.000001254 -0.000001974 -0.000000957 23 6 -0.000002503 -0.000003963 -0.000001731 24 6 -0.000003357 -0.000004076 -0.000001797 25 6 -0.000002803 -0.000002291 -0.000001222 26 6 0.000000196 0.000000849 0.000000427 27 6 -0.000001051 -0.000000810 -0.000000542 28 6 -0.000001285 -0.000000561 -0.000000432 29 6 0.000000046 0.000001033 0.000000449 30 6 0.000001443 0.000002687 0.000001122 31 6 0.000001312 0.000002681 0.000001086 32 1 0.000006269 -0.000006411 -0.000001606 33 1 0.000006523 0.000000888 0.000001213 34 1 -0.000001295 -0.000001139 -0.000000550 35 1 -0.000000126 0.000004602 0.000001700 36 1 0.000000056 0.000004587 0.000001732 37 1 0.000000061 0.000001370 0.000000545 38 1 -0.000000864 -0.000001757 -0.000000798 39 1 -0.000004297 -0.000005587 -0.000002703 40 1 -0.000003368 -0.000002417 -0.000001358 41 1 -0.000002162 -0.000002119 -0.000001069 42 1 -0.000000099 0.000001114 0.000000445 43 1 0.000002383 0.000004058 0.000001866 44 1 0.000003861 0.000002254 0.000001341 45 1 0.000002991 0.000000059 0.000000444 46 1 -0.000004791 0.000001723 0.000000025 47 1 -0.000004756 0.000004841 0.000001209 48 1 -0.000004013 0.000003408 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007264 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000066 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 19 104 DE= 3.37D-11 DEPred=-8.98D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 Eigenvalues --- 0.00132 0.00234 0.00318 0.00382 0.00697 Eigenvalues --- 0.00884 0.01150 0.01389 0.01692 0.01773 Eigenvalues --- 0.01821 0.01903 0.01966 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02244 Eigenvalues --- 0.02253 0.02257 0.02275 0.02282 0.02293 Eigenvalues --- 0.02308 0.02311 0.02321 0.02335 0.02591 Eigenvalues --- 0.02600 0.02704 0.03480 0.03913 0.04754 Eigenvalues --- 0.04829 0.04989 0.05387 0.05463 0.05594 Eigenvalues --- 0.05698 0.05953 0.06039 0.06549 0.07050 Eigenvalues --- 0.07595 0.08241 0.08560 0.09631 0.12789 Eigenvalues --- 0.14794 0.15567 0.15899 0.15904 0.15993 Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16021 Eigenvalues --- 0.16028 0.16086 0.16167 0.16667 0.17160 Eigenvalues --- 0.19167 0.19573 0.21150 0.22050 0.22277 Eigenvalues --- 0.22902 0.22932 0.23211 0.23673 0.24066 Eigenvalues --- 0.24379 0.24679 0.24900 0.25001 0.25037 Eigenvalues --- 0.25311 0.25616 0.25831 0.26608 0.26787 Eigenvalues --- 0.29551 0.30053 0.30624 0.31232 0.32625 Eigenvalues --- 0.33817 0.34765 0.34919 0.34987 0.35007 Eigenvalues --- 0.35065 0.35208 0.35464 0.35855 0.35950 Eigenvalues --- 0.35988 0.36007 0.36051 0.36062 0.36186 Eigenvalues --- 0.36408 0.36497 0.36869 0.37333 0.38610 Eigenvalues --- 0.39387 0.40859 0.41791 0.42478 0.42952 Eigenvalues --- 0.43298 0.44076 0.46098 0.46217 0.46973 Eigenvalues --- 0.47071 0.47319 0.47639 0.48101 0.48352 Eigenvalues --- 0.48841 0.49462 0.50821 0.52294 0.53147 Eigenvalues --- 0.53620 0.53764 0.54641 0.55791 0.60280 Eigenvalues --- 0.63591 0.67883 1.29266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-9.44682881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29134 0.70866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 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0.00094 D98 -3.13371 -0.00000 -0.00000 0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 -0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 -0.00000 0.00000 -0.00000 3.13845 D105 0.02873 0.00000 -0.00000 0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 -0.00000 0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 -0.00000 0.00000 -0.00000 0.00126 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 -0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.999405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102876 6.706424 2 9 0 -1.699278 11.030192 3.033314 3 9 0 2.320439 9.171559 -0.074984 4 8 0 1.177585 8.315606 4.491146 5 7 0 1.079832 11.286289 4.981160 6 7 0 2.364998 11.070286 5.328381 7 7 0 2.159985 13.023989 4.212444 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576365 4.014593 12.029181 10 6 0 2.968595 12.139604 4.846969 11 6 0 0.978610 12.447411 4.314603 12 6 0 0.046883 10.313645 5.240528 13 6 0 0.063547 9.133606 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261717 7.089067 3.486859 16 6 0 -1.427504 7.895021 5.824002 17 6 0 -2.170443 7.374845 8.072034 18 6 0 -0.877058 7.027930 7.795431 19 6 0 2.820369 4.524947 11.313518 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208782 6.272139 10.078871 22 6 0 0.686820 5.661133 10.934426 23 6 0 1.889665 5.153227 10.432865 24 6 0 2.180754 5.263823 9.070537 25 6 0 1.275251 5.874567 8.223249 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172604 1.994433 28 6 0 1.316978 9.629084 0.693064 29 6 0 0.422669 10.534035 0.153054 30 6 0 -0.605853 11.000349 0.960012 31 6 0 -0.699050 10.542219 2.258823 32 1 0 4.029066 12.289103 4.964811 33 1 0 0.039478 12.822857 3.943748 34 1 0 0.993770 7.855471 5.327941 35 1 0 -2.085064 8.974371 4.124947 36 1 0 -2.727319 7.232089 8.981709 37 1 0 -1.126491 6.675050 10.482839 38 1 0 0.465395 5.580111 11.988532 39 1 0 3.109671 4.870373 8.684131 40 1 0 1.494077 5.954996 7.169067 41 1 0 1.937967 8.466341 2.381131 42 1 0 0.532956 10.865635 -0.868448 43 1 0 -1.330831 11.713249 0.596396 44 1 0 -0.907597 10.831384 5.208786 45 1 0 0.198766 9.920686 6.242959 46 1 0 -0.410916 6.452188 3.721435 47 1 0 -2.176940 6.517090 3.627399 48 1 0 -1.196976 7.386882 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848558 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382300 3.403402 5.619233 3.012412 0.000000 6 N 6.200841 4.667685 5.727435 3.114349 1.348655 7 N 7.487686 4.501054 5.766195 4.817847 2.185693 8 N 2.551119 5.225414 7.391479 2.794644 4.523121 9 N 9.328490 12.568876 13.216749 9.004156 10.429997 10 C 7.363545 5.129247 5.784031 4.237603 2.076915 11 C 6.297487 3.289573 5.639165 4.140358 1.342665 12 C 3.966719 2.904189 5.893054 2.414999 1.442322 13 C 3.993443 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753049 3.991194 5.464005 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956330 4.300909 17 C 1.711941 6.242776 9.474709 4.991701 5.951234 18 C 2.538429 6.274704 8.761425 4.098533 5.466550 19 C 8.171747 11.458935 12.310114 7.975750 9.425708 20 C 3.975516 7.546839 9.489559 4.772255 6.241996 21 C 4.688368 8.631368 10.858378 6.109046 7.265596 22 C 6.059778 9.846209 11.670430 6.985910 8.199892 23 C 6.749153 10.108045 11.258217 6.768436 8.245688 24 C 6.283958 9.206179 9.946380 5.593795 7.362413 25 C 4.971844 7.897071 8.990175 4.460584 6.311582 26 C 5.203822 2.363852 3.615359 2.349413 2.870370 27 C 6.352175 3.613595 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740384 3.611749 2.347312 4.930554 4.930350 30 C 6.833074 2.344152 3.602621 4.780941 4.369545 31 C 5.530504 1.355880 4.054957 3.669173 3.336043 32 H 8.282723 6.174906 6.167498 4.913653 3.115106 33 H 6.210111 2.658159 5.889394 4.680837 2.125935 34 H 4.140276 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132031 10.548228 6.048756 6.850937 37 H 4.410668 8.648165 11.383387 6.625750 7.509984 38 H 6.753320 10.704444 12.722740 8.012549 9.057663 39 H 7.106750 9.643708 9.790055 5.760530 7.680900 40 H 4.914957 7.284201 7.969029 3.583840 5.777649 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890156 43 H 7.268919 2.557516 4.499190 5.745015 5.021926 44 H 3.696901 2.323566 6.410418 3.345464 2.051494 45 H 3.624461 3.890424 6.706646 2.569673 2.057495 46 H 4.224053 4.805363 5.409998 2.566733 5.213230 47 H 3.538568 4.577028 6.401583 3.903019 5.931652 48 H 4.648397 3.725025 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687457 0.000000 9 N 9.805658 12.011524 7.606903 0.000000 10 C 1.318912 1.355953 6.150977 10.861370 0.000000 11 C 2.201430 1.318532 5.760402 11.720728 2.082834 12 C 2.440057 3.587216 3.289155 9.910656 3.467768 13 C 3.199081 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691605 6.888964 3.133188 10.287404 6.727062 16 C 4.971018 6.463243 1.301480 8.865701 6.188438 17 C 6.461744 8.097028 2.300805 7.744424 7.714511 18 C 5.739156 7.616702 1.376340 6.843816 7.043557 19 C 8.880916 11.094822 6.465148 1.159381 9.991057 20 C 6.218569 8.288063 2.455724 5.377841 7.513920 21 C 7.225905 9.252756 3.729503 4.819497 8.479131 22 C 7.968875 10.078041 4.867717 3.501293 9.177921 23 C 7.829002 10.035716 5.070849 2.586439 9.009761 24 C 6.910332 9.155418 4.228682 3.501696 8.107748 25 C 6.046760 8.245214 2.849258 4.820761 7.315557 26 C 3.623602 4.165872 4.410381 11.311540 4.260281 27 C 4.003136 4.542510 5.168120 11.526009 4.471472 28 C 4.966043 4.962064 6.510770 12.850482 5.126936 29 C 5.553757 5.069200 7.179011 13.910115 5.576058 30 C 5.283322 4.724753 6.658580 13.741114 5.402130 31 C 4.369146 4.260270 5.336463 12.503958 4.764636 32 H 2.094474 2.144663 6.881639 10.889342 1.077422 33 H 3.224400 2.146904 6.089147 12.468733 3.140440 34 H 3.495039 5.414607 1.963202 8.144247 4.741841 35 H 5.064007 5.867495 3.314919 10.914581 6.006620 36 H 7.349167 8.954202 3.340512 7.705569 8.580397 37 H 7.620828 9.509353 4.075696 5.620147 8.854044 38 H 8.837880 10.897270 5.825663 3.482906 10.014733 39 H 7.089042 9.347692 4.861877 3.484181 8.221036 40 H 5.505708 7.691276 2.492031 5.632210 6.768731 41 H 3.955904 4.916824 4.920314 10.751152 4.542622 42 H 6.465211 5.755100 8.247496 14.918040 6.342028 43 H 6.038562 5.194192 7.413558 14.630736 6.060875 44 H 3.283482 3.900035 3.763843 10.634488 4.106971 45 H 2.617364 4.195219 2.695281 8.931432 3.813704 46 H 5.622704 7.073839 2.924814 9.531995 6.710784 47 H 6.652378 7.841615 3.442810 10.485845 7.718584 48 H 5.881073 6.795665 4.132938 11.228245 6.762012 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560259 0.000000 15 C 5.866521 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054484 4.644406 4.772418 3.903910 4.683084 18 C 6.703018 4.263464 4.238714 3.656582 4.326140 19 C 10.730439 8.836428 8.881913 8.881636 9.192101 20 C 7.544261 5.242702 5.250234 4.912801 5.438265 21 C 8.530573 6.309414 6.508922 6.131033 6.725374 22 C 9.484766 7.380777 7.568029 7.321331 7.829562 23 C 9.563905 7.548915 7.585637 7.508454 7.869287 24 C 8.698735 6.687532 6.542276 6.558381 6.808787 25 C 7.652960 5.487343 5.288070 5.200207 5.508594 26 C 3.288780 2.527655 1.516856 2.516161 3.004353 27 C 4.020736 3.635618 2.525752 3.555135 3.568257 28 C 4.601413 4.770869 3.793463 4.696252 4.572379 29 C 4.613953 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701126 4.708874 5.897305 34 H 4.702445 2.635689 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919304 5.584678 5.822185 4.936931 5.688745 37 H 8.706247 6.488297 6.815131 6.306691 7.009524 38 H 10.310790 8.253306 8.534859 8.253693 8.805584 39 H 9.002539 7.132201 6.871177 7.025579 7.144457 40 H 7.110916 4.981110 4.553590 4.566513 4.737000 41 H 4.528532 3.894212 2.722211 3.780572 3.654792 42 H 5.437337 6.153092 5.413544 6.115784 6.037551 43 H 4.438194 5.042315 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182663 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818008 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709261 1.398247 26 C 3.835226 6.192046 5.723102 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535842 7.363987 28 C 6.071711 8.467166 7.875495 11.878823 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134683 7.910538 12.683253 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714894 32 H 7.058352 8.499334 7.730616 10.101938 8.036085 33 H 5.474574 7.183824 7.018310 11.441248 8.011372 34 H 2.471883 4.215838 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718737 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667712 3.397195 40 H 3.756133 4.032373 2.676902 4.580454 2.144324 41 H 4.848316 7.103293 6.269613 9.803099 6.921677 42 H 7.580029 9.971269 9.580132 13.922531 10.586925 43 H 6.474262 8.684000 8.601408 13.555841 9.809054 44 H 3.044835 4.662685 4.599775 9.536070 5.744261 45 H 2.631273 3.929373 3.454795 7.854767 4.314312 46 H 2.745179 4.782776 4.140798 8.473204 5.014651 47 H 2.699150 4.526651 4.395809 9.381799 5.560736 48 H 3.427843 5.713705 5.375101 10.150651 6.475177 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015674 9.054212 9.000452 7.886272 6.675573 27 C 8.707191 9.619734 9.370678 8.140694 7.048272 28 C 10.084165 11.001238 10.734290 9.485972 8.414382 29 C 10.820551 11.834396 11.695284 10.506545 9.357649 30 C 10.279456 11.387149 11.408391 10.317631 9.086628 31 C 8.923401 10.050459 10.127074 9.085933 7.826827 32 H 8.961965 9.525593 9.241070 8.344328 7.703713 33 H 8.978489 10.028905 10.215432 9.381259 8.253484 34 H 5.150185 6.028435 5.845084 4.704530 3.519379 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287235 9.088093 8.706864 7.420460 6.425483 42 H 11.895132 12.900324 12.735460 11.527313 10.398111 43 H 10.990086 12.147999 12.254044 11.213268 9.952425 44 H 6.707666 7.877603 8.207140 7.446393 6.198537 45 H 5.309634 6.355459 6.568342 5.797400 4.631572 46 H 6.363196 7.338804 7.212716 6.061506 4.841812 47 H 6.749455 7.894709 8.044362 7.084343 5.783796 48 H 7.780927 8.868498 8.852820 7.736637 6.467090 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140959 5.140120 5.716551 6.264134 6.259535 33 H 3.391201 4.303513 4.732773 4.444648 3.555371 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113069 37 H 8.325900 9.154323 10.513636 11.135354 10.472034 38 H 10.034667 10.647019 12.029421 12.830500 12.335104 39 H 8.102667 8.174855 9.471865 10.586610 10.537729 40 H 5.847116 6.099541 7.447745 8.446298 8.271496 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360044 3.611983 4.716918 5.485406 5.324398 47 H 3.996064 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720932 0.000000 33 H 2.930138 4.152623 0.000000 34 H 4.416303 5.385349 5.244195 0.000000 35 H 2.803854 7.005385 4.399699 3.489749 0.000000 36 H 7.763249 9.346529 8.018286 5.252155 5.199633 37 H 9.097919 9.409888 9.050675 5.697532 6.828509 38 H 10.983883 10.346158 10.833159 7.058323 8.936544 39 H 9.378740 8.349622 9.753938 4.965064 8.038298 40 H 7.068445 7.169786 7.725675 2.692928 5.585119 41 H 3.358287 5.065729 5.002526 3.154102 4.414043 42 H 3.376724 6.948090 5.218378 6.904250 5.946840 43 H 2.129348 6.938527 3.783350 6.532513 4.530010 44 H 2.971429 5.153165 2.542290 3.533476 2.451455 45 H 4.131067 4.681267 3.705987 2.394662 3.255360 46 H 4.353229 7.438347 6.390438 2.554057 3.054014 47 H 4.500980 8.580170 6.691433 3.838816 2.508830 48 H 3.199623 7.596610 5.773582 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943407 4.291269 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845185 10.139081 7.350625 5.424779 42 H 10.993528 12.213373 13.901197 11.568681 9.467828 43 H 9.609602 11.098060 13.062257 11.487143 9.183550 44 H 5.522795 6.718531 8.684811 7.984367 5.778400 45 H 4.826104 5.501548 7.205782 6.319680 4.273431 46 H 5.800384 6.802815 8.359028 6.286893 3.970185 47 H 5.429805 6.937251 8.818640 7.498698 5.131835 48 H 6.718280 8.072714 9.857307 7.990353 5.624800 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714971 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372014 6.437114 6.187962 4.651480 4.331314 47 H 4.720723 6.816599 6.074779 4.767090 4.906078 48 H 3.316141 5.104180 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972227742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573721628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000000 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2358. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1098 588. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000164 0.000005392 0.000002040 2 9 0.000002831 0.000004132 0.000001906 3 9 -0.000002497 -0.000002227 -0.000001214 4 8 -0.000001034 -0.000001264 -0.000000594 5 7 0.000004521 -0.000001184 0.000000117 6 7 0.000004274 -0.000003530 -0.000000765 7 7 0.000007121 -0.000002869 -0.000000199 8 7 -0.000001416 0.000001222 0.000000162 9 7 -0.000003561 -0.000007236 -0.000003203 10 6 0.000006027 -0.000004478 -0.000000913 11 6 0.000006108 -0.000001014 0.000000558 12 6 0.000003021 0.000000586 0.000000600 13 6 0.000000253 0.000000837 0.000000256 14 6 -0.000001068 0.000003049 0.000001054 15 6 -0.000003839 0.000003274 0.000000732 16 6 -0.000000920 0.000003034 0.000000979 17 6 -0.000000308 0.000003817 0.000001394 18 6 -0.000001121 0.000001563 0.000000576 19 6 -0.000003167 -0.000005714 -0.000002607 20 6 -0.000001590 -0.000000286 -0.000000323 21 6 -0.000000872 -0.000000126 -0.000000120 22 6 -0.000001363 -0.000001891 -0.000000918 23 6 -0.000002637 -0.000003888 -0.000001796 24 6 -0.000003344 -0.000004099 -0.000001961 25 6 -0.000002790 -0.000002317 -0.000001246 26 6 0.000000160 0.000000902 0.000000297 27 6 -0.000001249 -0.000000725 -0.000000347 28 6 -0.000001235 -0.000000635 -0.000000356 29 6 0.000000003 0.000001099 0.000000362 30 6 0.000001321 0.000002698 0.000001281 31 6 0.000001503 0.000002467 0.000001210 32 1 0.000006308 -0.000006377 -0.000001586 33 1 0.000006582 0.000000873 0.000001195 34 1 -0.000001242 -0.000001130 -0.000000602 35 1 -0.000000080 0.000004546 0.000001727 36 1 0.000000076 0.000004571 0.000001748 37 1 0.000000085 0.000001420 0.000000543 38 1 -0.000000834 -0.000001734 -0.000000783 39 1 -0.000004291 -0.000005638 -0.000002702 40 1 -0.000003386 -0.000002442 -0.000001382 41 1 -0.000002144 -0.000002103 -0.000001095 42 1 -0.000000087 0.000001123 0.000000395 43 1 0.000002371 0.000004066 0.000001835 44 1 0.000003932 0.000002224 0.000001368 45 1 0.000002981 0.000000069 0.000000397 46 1 -0.000004811 0.000001717 0.000000009 47 1 -0.000004747 0.000004840 0.000001201 48 1 -0.000004010 0.000003386 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007236 RMS 0.000002681 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 0.000000024 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 19 105 DE= -9.55D-12 DEPred=-3.00D-11 R= 3.18D-01 Trust test= 3.18D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00211 0.00227 0.00276 0.00367 0.00692 Eigenvalues --- 0.00895 0.01138 0.01385 0.01692 0.01763 Eigenvalues --- 0.01816 0.01894 0.01964 0.02111 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02240 0.02244 Eigenvalues --- 0.02253 0.02257 0.02275 0.02282 0.02292 Eigenvalues --- 0.02306 0.02311 0.02321 0.02334 0.02569 Eigenvalues --- 0.02599 0.02698 0.03479 0.03867 0.04754 Eigenvalues --- 0.04822 0.04980 0.05383 0.05460 0.05594 Eigenvalues --- 0.05698 0.05931 0.06016 0.06539 0.06925 Eigenvalues --- 0.07566 0.08264 0.08482 0.09631 0.12805 Eigenvalues --- 0.14831 0.15541 0.15904 0.15908 0.15994 Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16022 Eigenvalues --- 0.16029 0.16087 0.16195 0.16664 0.17224 Eigenvalues --- 0.19178 0.19531 0.21352 0.22052 0.22246 Eigenvalues --- 0.22859 0.22972 0.23172 0.23669 0.24095 Eigenvalues --- 0.24363 0.24663 0.24937 0.24998 0.25048 Eigenvalues --- 0.25319 0.25632 0.25810 0.26525 0.26820 Eigenvalues --- 0.29468 0.30051 0.30541 0.31202 0.32570 Eigenvalues --- 0.33822 0.34771 0.34952 0.34988 0.35050 Eigenvalues --- 0.35094 0.35225 0.35450 0.35854 0.35950 Eigenvalues --- 0.35986 0.36009 0.36050 0.36059 0.36184 Eigenvalues --- 0.36408 0.36497 0.36828 0.37377 0.38991 Eigenvalues --- 0.39455 0.40757 0.41812 0.42473 0.42949 Eigenvalues --- 0.43267 0.43988 0.46095 0.46213 0.47005 Eigenvalues --- 0.47114 0.47370 0.47636 0.48125 0.48373 Eigenvalues --- 0.48839 0.49499 0.50815 0.52369 0.53138 Eigenvalues --- 0.53504 0.53744 0.54666 0.55825 0.60373 Eigenvalues --- 0.63586 0.68733 1.29326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-7.61636611D-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= 2.10842489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14659 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00000 0.00000 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24163 -0.00000 0.00000 0.00000 0.00000 1.24163 D6 -0.85335 0.00000 0.00000 0.00000 0.00000 -0.85335 D7 -2.93645 -0.00000 0.00000 0.00000 0.00000 -2.93645 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D11 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-0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.625411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102889 6.706427 2 9 0 -1.699284 11.030184 3.033307 3 9 0 2.320450 9.171566 -0.074978 4 8 0 1.177588 8.315614 4.491151 5 7 0 1.079823 11.286295 4.981163 6 7 0 2.364986 11.070298 5.328397 7 7 0 2.159975 13.023996 4.212448 8 7 0 -0.480229 7.326215 6.511738 9 7 0 3.576360 4.014574 12.029172 10 6 0 2.968583 12.139616 4.846984 11 6 0 0.978601 12.447413 4.314599 12 6 0 0.046875 10.313649 5.240527 13 6 0 0.063547 9.133608 4.239016 14 6 0 -1.257824 8.318814 4.395544 15 6 0 -1.261707 7.089062 3.486861 16 6 0 -1.427502 7.895020 5.824001 17 6 0 -2.170436 7.374859 8.072038 18 6 0 -0.877055 7.027934 7.795431 19 6 0 2.820366 4.524932 11.313510 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208766 6.272164 10.078874 22 6 0 0.686834 5.661153 10.934428 23 6 0 1.889664 5.153218 10.432860 24 6 0 2.180739 5.263789 9.070527 25 6 0 1.275238 5.874538 8.223241 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221027 9.172608 1.994436 28 6 0 1.316984 9.629087 0.693067 29 6 0 0.422672 10.534033 0.153053 30 6 0 -0.605854 11.000343 0.960008 31 6 0 -0.699052 10.542214 2.258819 32 1 0 4.029053 12.289120 4.964835 33 1 0 0.039472 12.822853 3.943734 34 1 0 0.993772 7.855476 5.327943 35 1 0 -2.085064 8.974364 4.124942 36 1 0 -2.727310 7.232108 8.981716 37 1 0 -1.126462 6.675100 10.482847 38 1 0 0.465420 5.580151 11.988538 39 1 0 3.109644 4.870315 8.684115 40 1 0 1.494053 5.954948 7.169055 41 1 0 1.937975 8.466350 2.381137 42 1 0 0.532961 10.865632 -0.868449 43 1 0 -1.330835 11.713239 0.596389 44 1 0 -0.907607 10.831385 5.208780 45 1 0 0.198754 9.920691 6.242959 46 1 0 -0.410905 6.452186 3.721441 47 1 0 -2.176928 6.517082 3.627397 48 1 0 -1.196963 7.386875 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848550 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382284 3.403406 5.619234 3.012410 0.000000 6 N 6.200823 4.667691 5.727445 3.114351 1.348655 7 N 7.487670 4.501060 5.766194 4.817843 2.185693 8 N 2.551119 5.225415 7.391478 2.794645 4.523124 9 N 9.328489 12.568882 13.216744 9.004156 10.430007 10 C 7.363527 5.129254 5.784039 4.237602 2.076915 11 C 6.297473 3.289577 5.639159 4.140354 1.342665 12 C 3.966704 2.904189 5.893054 2.414999 1.442322 13 C 3.993437 2.856275 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753058 3.991194 5.464006 2.909156 5.033137 16 C 1.731274 4.206078 7.104552 2.956329 4.300906 17 C 1.711941 6.242771 9.474707 4.991697 5.951220 18 C 2.538428 6.274703 8.761423 4.098530 5.466545 19 C 8.171746 11.458940 12.310109 7.975750 9.425717 20 C 3.975516 7.546840 9.489556 4.772253 6.241996 21 C 4.688369 8.631363 10.858369 6.109036 7.265579 22 C 6.059778 9.846206 11.670421 6.985902 8.199880 23 C 6.749153 10.108049 11.258213 6.768435 8.245694 24 C 6.283957 9.206189 9.946381 5.593803 7.362438 25 C 4.971843 7.897081 8.990178 4.460593 6.311606 26 C 5.203818 2.363852 3.615359 2.349413 2.870371 27 C 6.352173 3.613594 2.343332 2.640059 3.661714 28 C 7.502884 4.066654 1.343935 4.021204 4.603298 29 C 7.740381 3.611749 2.347312 4.930554 4.930354 30 C 6.833070 2.344152 3.602621 4.780941 4.369549 31 C 5.530498 1.355880 4.054957 3.669173 3.336046 32 H 8.282704 6.174915 6.167511 4.913653 3.115106 33 H 6.210100 2.658160 5.889381 4.680831 2.125935 34 H 4.140272 4.753596 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011813 36 H 2.442512 7.132025 10.548226 6.048751 6.850921 37 H 4.410669 8.648152 11.383374 6.625735 7.509949 38 H 6.753321 10.704437 12.722728 8.012537 9.057642 39 H 7.106748 9.643724 9.790061 5.760545 7.680939 40 H 4.914954 7.284218 7.969038 3.583862 5.777691 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890159 43 H 7.268914 2.557516 4.499190 5.745015 5.021931 44 H 3.696887 2.323566 6.410417 3.345464 2.051494 45 H 3.624442 3.890423 6.706647 2.569673 2.057495 46 H 4.224060 4.805363 5.410002 2.566734 5.213231 47 H 3.538583 4.577027 6.401584 3.903020 5.931652 48 H 4.648406 3.725026 4.678876 3.271171 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687459 0.000000 9 N 9.805665 12.011536 7.606902 0.000000 10 C 1.318912 1.355953 6.150979 10.861378 0.000000 11 C 2.201429 1.318532 5.760406 11.720740 2.082834 12 C 2.440057 3.587216 3.289160 9.910666 3.467768 13 C 3.199084 4.419370 2.954256 9.961470 4.224327 14 C 4.643881 5.818385 2.463368 10.008400 5.715316 15 C 5.691608 6.888964 3.133183 10.287393 6.727064 16 C 4.971014 6.463241 1.301480 8.865701 6.188434 17 C 6.461725 8.097014 2.300805 7.744424 7.714493 18 C 5.739147 7.616697 1.376340 6.843815 7.043548 19 C 8.880922 11.094831 6.465147 1.159381 9.991063 20 C 6.218564 8.288062 2.455724 5.377841 7.513916 21 C 7.225879 9.252736 3.729501 4.819497 8.479105 22 C 7.968854 10.078026 4.867716 3.501292 9.177899 23 C 7.829005 10.035723 5.070848 2.586439 9.009764 24 C 6.910357 9.155445 4.228682 3.501696 8.107775 25 C 6.046785 8.245239 2.849258 4.820761 7.315582 26 C 3.623609 4.165872 4.410382 11.311541 4.260287 27 C 4.003144 4.542509 5.168119 11.526007 4.471478 28 C 4.966053 4.962065 6.510770 12.850479 5.126945 29 C 5.553768 5.069203 7.179011 13.910114 5.576069 30 C 5.283332 4.724759 6.658581 13.741116 5.402141 31 C 4.369154 4.260275 5.336464 12.503960 4.764644 32 H 2.094475 2.144663 6.881639 10.889348 1.077422 33 H 3.224400 2.146904 6.089151 12.468747 3.140440 34 H 3.495041 5.414605 1.963202 8.144247 4.741841 35 H 5.064009 5.867498 3.314919 10.914581 6.006622 36 H 7.349144 8.954185 3.340512 7.705568 8.580375 37 H 7.620783 9.509314 4.075693 5.620148 8.853998 38 H 8.837848 10.897243 5.825661 3.482905 10.014699 39 H 7.089087 9.347737 4.861878 3.484181 8.221083 40 H 5.505757 7.691320 2.492032 5.632210 6.768779 41 H 3.955910 4.916820 4.920313 10.751148 4.542625 42 H 6.465222 5.755105 8.247496 14.918039 6.342040 43 H 6.038572 5.194200 7.413559 14.630739 6.060886 44 H 3.283481 3.900035 3.763850 10.634501 4.106971 45 H 2.617361 4.195219 2.695286 8.931444 3.813702 46 H 5.622707 7.073838 2.924806 9.531979 6.710786 47 H 6.652380 7.841616 3.442805 10.485832 7.718586 48 H 5.881077 6.795666 4.132933 11.228232 6.762015 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438653 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477758 17 C 7.054473 4.644395 4.772414 3.903911 4.683089 18 C 6.703015 4.263462 4.238713 3.656581 4.326139 19 C 10.730450 8.836437 8.881915 8.881634 9.192090 20 C 7.544262 5.242704 5.250234 4.912800 5.438260 21 C 8.530557 6.309402 6.508914 6.131031 6.725374 22 C 9.484755 7.380771 7.568023 7.321329 7.829559 23 C 9.563913 7.548923 7.585638 7.508452 7.869278 24 C 8.698761 6.687553 6.542286 6.558380 6.808772 25 C 7.652984 5.487364 5.288080 5.200207 5.508580 26 C 3.288778 2.527655 1.516856 2.516161 3.004354 27 C 4.020731 3.635617 2.525752 3.555135 3.568258 28 C 4.601409 4.770869 3.793463 4.696253 4.572380 29 C 4.613951 5.106092 4.334196 5.072474 5.081263 30 C 3.982184 4.384112 3.832061 4.406650 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119503 6.636150 7.564203 33 H 1.077247 2.824506 3.701121 4.708872 5.897302 34 H 4.702444 2.635691 1.919558 2.480671 3.010675 35 H 4.635093 2.753793 2.157522 1.089632 2.153933 36 H 7.919291 5.584665 5.822180 4.936931 5.688751 37 H 8.706215 6.488272 6.815116 6.306687 7.009528 38 H 10.310770 8.253292 8.534849 8.253690 8.805583 39 H 9.002579 7.132232 6.871192 7.025579 7.144439 40 H 7.110957 4.981146 4.553609 4.566513 4.736980 41 H 4.528525 3.894212 2.722211 3.780573 3.654793 42 H 5.437335 6.153093 5.413544 6.115784 6.037552 43 H 4.438197 5.042316 4.676272 5.095197 5.453679 44 H 2.639865 1.086321 2.183122 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846150 4.212737 46 H 6.182662 4.174695 2.771825 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818007 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446765 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188266 6.530936 10.535840 7.363985 28 C 6.071711 8.467164 7.875493 11.878820 8.740171 29 C 6.522820 8.911504 8.508112 12.900156 9.518452 30 C 5.828941 8.134680 7.910537 12.683254 9.047373 31 C 4.499866 6.781638 6.560177 11.427222 7.714894 32 H 7.058348 8.499314 7.730605 10.101941 8.036079 33 H 5.474573 7.183817 7.018311 11.441261 8.011377 34 H 2.471883 4.215834 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848316 7.103292 6.269611 9.803095 6.921674 42 H 7.580029 9.971267 9.580130 13.922529 10.586924 43 H 6.474261 8.683996 8.601407 13.555844 9.809054 44 H 3.044835 4.662677 4.599776 9.536082 5.744266 45 H 2.631269 3.929358 3.454791 7.854779 4.314314 46 H 2.745178 4.782779 4.140795 8.473190 5.014643 47 H 2.699152 4.526660 4.395810 9.381788 5.560732 48 H 3.427843 5.713710 5.375100 10.150639 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015666 9.054206 9.000452 7.886279 6.675580 27 C 8.707183 9.619727 9.370676 8.140699 7.048278 28 C 10.084157 11.001230 10.734288 9.485976 8.414387 29 C 10.820543 11.834390 11.695283 10.506550 9.357654 30 C 10.279449 11.387144 11.408391 10.317638 9.086635 31 C 8.923394 10.050454 10.127076 9.085941 7.826835 32 H 8.961935 9.525567 9.241071 8.344355 7.703738 33 H 8.978480 10.028900 10.215443 9.381284 8.253508 34 H 5.150177 6.028427 5.845083 4.704537 3.519388 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267262 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088084 8.706860 7.420463 6.425488 42 H 11.895125 12.900317 12.735458 11.527318 10.398116 43 H 10.990080 12.147995 12.254046 11.213276 9.952432 44 H 6.707659 7.877600 8.207150 7.446414 6.198558 45 H 5.309620 6.355452 6.568352 5.797425 4.631597 46 H 6.363194 7.338798 7.212703 6.061487 4.841793 47 H 6.749459 7.894710 8.044352 7.084325 5.783778 48 H 7.780926 8.868494 8.852810 7.736622 6.467077 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140967 5.140129 5.716564 6.264148 6.259549 33 H 3.391193 4.303502 4.732761 4.444638 3.555364 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235021 8.256936 9.529088 9.938329 9.113065 37 H 8.325886 9.154309 10.513623 11.135341 10.472021 38 H 10.034657 10.647007 12.029410 12.830490 12.335095 39 H 8.102680 8.174864 9.471874 10.586620 10.537741 40 H 5.847132 6.099554 7.447756 8.446310 8.271510 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175518 5.236261 4.262823 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360047 3.611986 4.716921 5.485409 5.324400 47 H 3.996065 4.611343 5.522888 5.913111 5.448198 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720942 0.000000 33 H 2.930132 4.152623 0.000000 34 H 4.416303 5.385349 5.244193 0.000000 35 H 2.803854 7.005388 4.399700 3.489749 0.000000 36 H 7.763245 9.346505 8.018277 5.252151 5.199633 37 H 9.097905 9.409836 9.050650 5.697518 6.828506 38 H 10.983874 10.346118 10.833145 7.058313 8.936543 39 H 9.378754 8.349672 9.753975 4.965077 8.038300 40 H 7.068460 7.169836 7.725712 2.692950 5.585121 41 H 3.358286 5.065736 5.002514 3.154101 4.414043 42 H 3.376724 6.948107 5.218367 6.904250 5.946839 43 H 2.129348 6.938541 3.783346 6.532513 4.530009 44 H 2.971428 5.153165 2.542291 3.533478 2.451456 45 H 4.131067 4.681265 3.705988 2.394664 3.255359 46 H 4.353231 7.438350 6.390435 2.554054 3.054014 47 H 4.500979 8.580173 6.691431 3.838814 2.508829 48 H 3.199624 7.596615 5.773578 3.653528 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303703 4.943408 4.291269 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845172 10.139069 7.350633 5.424792 42 H 10.993526 12.213360 13.901186 11.568691 9.467839 43 H 9.609598 11.098047 13.062249 11.487157 9.183563 44 H 5.522785 6.718510 8.684801 7.984398 5.778432 45 H 4.826088 5.501519 7.205767 6.319717 4.273473 46 H 5.800389 6.802818 8.359024 6.286869 3.970158 47 H 5.429817 6.937264 8.818646 7.498672 5.131806 48 H 6.718287 8.072716 9.857305 7.990334 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767179 0.000000 46 H 3.372018 6.437117 6.187963 4.651480 4.331312 47 H 4.720724 6.816599 6.074778 4.767091 4.906076 48 H 3.316141 5.104181 4.705441 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972935400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574429284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000004 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3459 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3327 2860. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005417 0.000002061 2 9 0.000002760 0.000004166 0.000001962 3 9 -0.000002588 -0.000002202 -0.000001133 4 8 -0.000000967 -0.000001269 -0.000000658 5 7 0.000004558 -0.000001229 0.000000178 6 7 0.000004529 -0.000003599 -0.000000771 7 7 0.000007078 -0.000002978 -0.000000102 8 7 -0.000001408 0.000001155 0.000000409 9 7 -0.000003584 -0.000007209 -0.000003227 10 6 0.000005866 -0.000004450 -0.000000950 11 6 0.000006170 -0.000000762 0.000000399 12 6 0.000002974 0.000000542 0.000000626 13 6 0.000000240 0.000000683 0.000000406 14 6 -0.000001023 0.000003082 0.000000973 15 6 -0.000003846 0.000003247 0.000000714 16 6 -0.000000793 0.000002997 0.000001119 17 6 -0.000000200 0.000003756 0.000001381 18 6 -0.000001025 0.000001618 0.000000378 19 6 -0.000003000 -0.000005830 -0.000002440 20 6 -0.000001618 -0.000000279 -0.000000361 21 6 -0.000000900 -0.000000113 -0.000000240 22 6 -0.000001527 -0.000001859 -0.000000866 23 6 -0.000002630 -0.000003877 -0.000001863 24 6 -0.000003315 -0.000004042 -0.000002097 25 6 -0.000002902 -0.000002242 -0.000001233 26 6 0.000000205 0.000000837 0.000000409 27 6 -0.000001080 -0.000000798 -0.000000523 28 6 -0.000001250 -0.000000580 -0.000000452 29 6 0.000000031 0.000001036 0.000000450 30 6 0.000001411 0.000002698 0.000001138 31 6 0.000001344 0.000002667 0.000001089 32 1 0.000006279 -0.000006411 -0.000001592 33 1 0.000006536 0.000000894 0.000001198 34 1 -0.000001296 -0.000001129 -0.000000568 35 1 -0.000000119 0.000004599 0.000001698 36 1 0.000000057 0.000004584 0.000001720 37 1 0.000000089 0.000001358 0.000000544 38 1 -0.000000839 -0.000001778 -0.000000746 39 1 -0.000004249 -0.000005617 -0.000002683 40 1 -0.000003363 -0.000002423 -0.000001338 41 1 -0.000002155 -0.000002118 -0.000001070 42 1 -0.000000096 0.000001114 0.000000437 43 1 0.000002385 0.000004056 0.000001861 44 1 0.000003867 0.000002256 0.000001353 45 1 0.000002980 0.000000049 0.000000434 46 1 -0.000004790 0.000001724 0.000000025 47 1 -0.000004755 0.000004848 0.000001213 48 1 -0.000004013 0.000003407 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007209 RMS 0.000002680 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 0.000000053 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 19 106 DE= -1.59D-11 DEPred=-3.63D-12 R= 4.39D+00 Trust test= 4.39D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00147 0.00234 0.00317 0.00384 0.00691 Eigenvalues --- 0.00892 0.01146 0.01394 0.01691 0.01770 Eigenvalues --- 0.01820 0.01900 0.01965 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02240 0.02245 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02308 0.02311 0.02322 0.02334 0.02572 Eigenvalues --- 0.02600 0.02698 0.03481 0.03905 0.04755 Eigenvalues --- 0.04835 0.04994 0.05379 0.05468 0.05591 Eigenvalues --- 0.05698 0.05944 0.06026 0.06551 0.07005 Eigenvalues --- 0.07585 0.08311 0.08527 0.09628 0.12804 Eigenvalues --- 0.14832 0.15584 0.15899 0.15907 0.15993 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16022 Eigenvalues --- 0.16034 0.16086 0.16192 0.16673 0.17205 Eigenvalues --- 0.19134 0.19574 0.21301 0.22055 0.22263 Eigenvalues --- 0.22908 0.22954 0.23236 0.23677 0.24095 Eigenvalues --- 0.24372 0.24658 0.24938 0.24998 0.25037 Eigenvalues --- 0.25321 0.25609 0.25838 0.26584 0.26811 Eigenvalues --- 0.29535 0.30045 0.30590 0.31206 0.32577 Eigenvalues --- 0.33821 0.34769 0.34968 0.34989 0.35053 Eigenvalues --- 0.35176 0.35235 0.35453 0.35855 0.35950 Eigenvalues --- 0.35987 0.36009 0.36051 0.36065 0.36184 Eigenvalues --- 0.36407 0.36495 0.36848 0.37392 0.38991 Eigenvalues --- 0.39394 0.40849 0.41855 0.42494 0.42963 Eigenvalues --- 0.43303 0.44025 0.46085 0.46212 0.46996 Eigenvalues --- 0.47184 0.47413 0.47635 0.48116 0.48365 Eigenvalues --- 0.48840 0.49563 0.50819 0.52369 0.53160 Eigenvalues --- 0.53580 0.53748 0.54673 0.55825 0.60380 Eigenvalues --- 0.63595 0.68710 1.29410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.46541014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47212879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -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 0.000422 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.993238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902464 8.102820 6.706403 2 9 0 -1.699253 11.030218 3.033347 3 9 0 2.320406 9.171549 -0.075007 4 8 0 1.177578 8.315570 4.491125 5 7 0 1.079866 11.286265 4.981150 6 7 0 2.365045 11.070235 5.328303 7 7 0 2.160003 13.023978 4.212440 8 7 0 -0.480229 7.326229 6.511746 9 7 0 3.576375 4.014667 12.029222 10 6 0 2.968632 12.139562 4.846897 11 6 0 0.978626 12.447410 4.314635 12 6 0 0.046917 10.313625 5.240534 13 6 0 0.063553 9.133592 4.239013 14 6 0 -1.257832 8.318823 4.395548 15 6 0 -1.261752 7.089081 3.486850 16 6 0 -1.427508 7.895016 5.824001 17 6 0 -2.170467 7.374789 8.072014 18 6 0 -0.877069 7.027912 7.795427 19 6 0 2.820376 4.525004 11.313551 20 6 0 0.069198 6.385526 8.712607 21 6 0 -0.208829 6.272073 10.078861 22 6 0 0.686777 5.661086 10.934426 23 6 0 1.889667 5.153264 10.432888 24 6 0 2.180796 5.263924 9.070574 25 6 0 1.275289 5.874648 8.223277 26 6 0 0.192237 9.629924 2.811447 27 6 0 1.221007 9.172591 1.994420 28 6 0 1.316959 9.629084 0.693055 29 6 0 0.422661 10.534055 0.153063 30 6 0 -0.605846 11.000378 0.960035 31 6 0 -0.699039 10.542237 2.258842 32 1 0 4.029112 12.289044 4.964693 33 1 0 0.039482 12.822879 3.943836 34 1 0 0.993770 7.855446 5.327927 35 1 0 -2.085062 8.974393 4.124961 36 1 0 -2.727353 7.232011 8.981680 37 1 0 -1.126575 6.674917 10.482813 38 1 0 0.465320 5.580013 11.988521 39 1 0 3.109748 4.870539 8.684185 40 1 0 1.494147 5.955126 7.169105 41 1 0 1.937944 8.466312 2.381104 42 1 0 0.532944 10.865664 -0.868437 43 1 0 -1.330815 11.713295 0.596433 44 1 0 -0.907560 10.831371 5.208813 45 1 0 0.198815 9.920659 6.242961 46 1 0 -0.410957 6.452188 3.721409 47 1 0 -2.176981 6.517116 3.627394 48 1 0 -1.197019 7.386906 2.441871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848579 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647522 4.215517 4.784173 0.000000 5 N 5.382358 3.403380 5.619224 3.012424 0.000000 6 N 6.200917 4.667648 5.727369 3.114342 1.348655 7 N 7.487737 4.501021 5.766206 4.817876 2.185693 8 N 2.551119 5.225400 7.391486 2.794643 4.523108 9 N 9.328491 12.568849 13.216779 9.004160 10.429957 10 C 7.363614 5.129206 5.783980 4.237613 2.076915 11 C 6.297529 3.289554 5.639201 4.140390 1.342665 12 C 3.966772 2.904185 5.893052 2.415002 1.442322 13 C 3.993464 2.856274 4.868839 1.404911 2.493524 14 C 2.844561 3.066285 5.789368 2.437287 3.822757 15 C 3.753016 3.991194 5.464005 2.909153 5.033136 16 C 1.731274 4.206077 7.104554 2.956332 4.300918 17 C 1.711940 6.242785 9.474716 4.991717 5.951281 18 C 2.538429 6.274698 8.761435 4.098542 5.466564 19 C 8.171748 11.458910 12.310142 7.975755 9.425673 20 C 3.975516 7.546826 9.489575 4.772263 6.241993 21 C 4.688366 8.631372 10.858408 6.109075 7.265640 22 C 6.059776 9.846205 11.670463 6.985936 8.199918 23 C 6.749155 10.108023 11.258242 6.768441 8.245661 24 C 6.283961 9.206141 9.946390 5.593777 7.362338 25 C 4.971848 7.897035 8.990180 4.460561 6.311511 26 C 5.203836 2.363852 3.615359 2.349413 2.870359 27 C 6.352182 3.613594 2.343332 2.640059 3.661706 28 C 7.502891 4.066654 1.343935 4.021204 4.603283 29 C 7.740390 3.611749 2.347312 4.930554 4.930331 30 C 6.833085 2.344153 3.602621 4.780941 4.369522 31 C 5.530519 1.355880 4.054957 3.669172 3.336022 32 H 8.282799 6.174860 6.167416 4.913655 3.115106 33 H 6.210135 2.658161 5.889475 4.680879 2.125936 34 H 4.140293 4.753592 5.716973 0.972490 3.449374 35 H 2.844579 2.359425 6.089889 3.348574 4.011806 36 H 2.442510 7.132043 10.548235 6.048775 6.850996 37 H 4.410664 8.648187 11.383427 6.625797 7.510074 38 H 6.753317 10.704450 12.722782 8.012586 9.057717 39 H 7.106754 9.643656 9.790056 5.760492 7.680783 40 H 4.914964 7.284151 7.969018 3.583781 5.777527 41 H 6.501530 4.497581 2.583818 2.247903 3.930479 42 H 8.764333 4.498189 2.587387 5.970213 5.890135 43 H 7.268930 2.557517 4.499190 5.745015 5.021900 44 H 3.696946 2.323568 6.410423 3.345464 2.051493 45 H 3.624534 3.890424 6.706640 2.569673 2.057498 46 H 4.224024 4.805361 5.409995 2.566729 5.213233 47 H 3.538514 4.577030 6.401583 3.903016 5.931651 48 H 4.648366 3.725024 4.678878 3.271172 5.180457 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687448 0.000000 9 N 9.805645 12.011489 7.606906 0.000000 10 C 1.318912 1.355953 6.150978 10.861356 0.000000 11 C 2.201429 1.318532 5.760385 11.720678 2.082834 12 C 2.440058 3.587216 3.289133 9.910611 3.467768 13 C 3.199064 4.419379 2.954246 9.961459 4.224318 14 C 4.643871 5.818385 2.463372 10.008411 5.715309 15 C 5.691590 6.888968 3.133211 10.287449 6.727052 16 C 4.971036 6.463251 1.301480 8.865705 6.188453 17 C 6.461822 8.097074 2.300805 7.744424 7.714582 18 C 5.739197 7.616718 1.376340 6.843817 7.043593 19 C 8.880910 11.094792 6.465151 1.159381 9.991050 20 C 6.218596 8.288065 2.455725 5.377843 7.513945 21 C 7.225994 9.252809 3.729506 4.819497 8.479218 22 C 7.968946 10.078079 4.867721 3.501293 9.177992 23 C 7.829005 10.035696 5.070852 2.586439 9.009762 24 C 6.910267 9.155344 4.228683 3.501697 8.107683 25 C 6.046699 8.245147 2.849257 4.820762 7.315497 26 C 3.623556 4.165871 4.410378 11.311537 4.260247 27 C 4.003080 4.542522 5.168123 11.526023 4.471435 28 C 4.965977 4.962066 6.510774 12.850499 5.126883 29 C 5.553689 5.069183 7.179011 13.910122 5.575993 30 C 5.283260 4.724723 6.658577 13.741107 5.402067 31 C 4.369094 4.260247 5.336457 12.503946 4.764587 32 H 2.094474 2.144663 6.881646 10.889346 1.077422 33 H 3.224400 2.146904 6.089123 12.468668 3.140440 34 H 3.495034 5.414622 1.963204 8.144249 4.741847 35 H 5.063995 5.867484 3.314917 10.914581 6.006606 36 H 7.349262 8.954260 3.340512 7.705570 8.580486 37 H 7.620971 9.509455 4.075702 5.620146 8.854186 38 H 8.837986 10.897339 5.825667 3.482905 10.014841 39 H 7.088918 9.347571 4.861876 3.484183 8.220912 40 H 5.505575 7.691157 2.492029 5.632210 6.768604 41 H 3.955858 4.916850 4.920320 10.751176 4.542600 42 H 6.465140 5.755080 8.247497 14.918051 6.341958 43 H 6.038502 5.194151 7.413553 14.630723 6.060808 44 H 3.283486 3.900029 3.763809 10.634430 4.106971 45 H 2.617380 4.195218 2.695257 8.931376 3.813713 46 H 5.622691 7.073851 2.924846 9.532055 6.710780 47 H 6.652367 7.841617 3.442836 10.485899 7.718576 48 H 5.881046 6.795666 4.132959 11.228294 6.761991 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438672 1.547837 0.000000 14 C 4.696117 2.528953 1.560259 0.000000 15 C 5.866532 3.896884 2.549942 1.529056 0.000000 16 C 5.365813 2.892064 2.503901 1.499627 2.477757 17 C 7.054513 4.644440 4.772434 3.903909 4.683068 18 C 6.703019 4.263465 4.238718 3.656584 4.326148 19 C 10.730394 8.836387 8.881905 8.881644 9.192144 20 C 7.544246 5.242685 5.250233 4.912805 5.438287 21 C 8.530600 6.309434 6.508940 6.131039 6.725382 22 C 9.484777 7.380782 7.568042 7.321338 7.829580 23 C 9.563868 7.548880 7.585630 7.508461 7.869325 24 C 8.698657 6.687460 6.542249 6.558387 6.808840 25 C 7.652887 5.487273 5.288041 5.200211 5.508644 26 C 3.288800 2.527653 1.516856 2.516160 3.004353 27 C 4.020769 3.635616 2.525752 3.555134 3.568256 28 C 4.601443 4.770867 3.793463 4.696252 4.572379 29 C 4.613969 5.106088 4.334195 5.072474 5.081262 30 C 3.982184 4.384108 3.832060 4.406651 4.702473 31 C 3.266577 3.082078 2.546940 3.133900 3.707955 32 H 3.122998 4.453790 5.119487 6.636140 7.564183 33 H 1.077247 2.824507 3.701155 4.708883 5.897328 34 H 4.702459 2.635680 1.919555 2.480677 3.010690 35 H 4.635084 2.753794 2.157521 1.089632 2.153933 36 H 7.919342 5.584719 5.822203 4.936928 5.688724 37 H 8.706317 6.488356 6.815168 6.306699 7.009515 38 H 10.310826 8.253331 8.534882 8.253701 8.805594 39 H 9.002423 7.132100 6.871134 7.025584 7.144525 40 H 7.110802 4.981001 4.553535 4.566517 4.737071 41 H 4.528573 3.894212 2.722211 3.780572 3.654790 42 H 5.437351 6.153089 5.413543 6.115784 6.037552 43 H 4.438183 5.042311 4.676272 5.095198 5.453681 44 H 2.639854 1.086321 2.183122 2.664017 4.134651 45 H 3.272768 1.087361 2.157215 2.846161 4.212747 46 H 6.182680 4.174696 2.771822 2.157774 1.088349 47 H 6.752669 4.686301 3.498573 2.163572 1.088366 48 H 5.818021 4.236221 2.805293 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222920 1.367371 0.000000 19 C 7.716000 6.598284 5.684439 0.000000 20 C 3.586466 2.530830 1.466050 4.218463 0.000000 21 C 4.714123 3.015202 2.496380 3.708475 1.398864 22 C 5.964653 4.392496 3.763927 2.446766 2.417166 23 C 6.305767 5.195536 4.257386 1.427059 2.791405 24 C 5.521117 4.938256 3.753424 2.446633 2.417639 25 C 4.140473 3.761188 2.479056 3.709262 1.398247 26 C 3.835227 6.192057 5.723106 10.259293 6.735351 27 C 4.828305 7.188278 6.530946 10.535855 7.363997 28 C 6.071713 8.467173 7.875502 11.878839 8.740183 29 C 6.522821 8.911513 8.508118 12.900164 9.518458 30 C 5.828942 8.134690 7.910539 12.683247 9.047371 31 C 4.499867 6.781651 6.560179 11.427210 7.714890 32 H 7.058370 8.499419 7.730664 10.101948 8.036125 33 H 5.474570 7.183830 7.018294 11.441188 8.011341 34 H 2.471890 4.215856 3.205215 7.089148 3.804151 35 H 2.117585 4.259724 4.326702 9.774262 5.691183 36 H 3.478521 1.076104 2.207352 6.598697 2.934218 37 H 4.825322 2.718728 2.721930 4.570631 2.155747 38 H 6.851521 5.050507 4.634702 2.667381 3.396671 39 H 6.157500 5.875942 4.619400 2.667713 3.397195 40 H 3.756135 4.032380 2.676905 4.580454 2.144324 41 H 4.848318 7.103304 6.269624 9.803122 6.921692 42 H 7.580030 9.971274 9.580136 13.922540 10.586931 43 H 6.474263 8.684006 8.601407 13.555830 9.809050 44 H 3.044829 4.662704 4.599760 9.536015 5.744229 45 H 2.631290 3.929426 3.454803 7.854715 4.314293 46 H 2.745181 4.782764 4.140814 8.473262 5.014684 47 H 2.699148 4.526621 4.395814 9.381849 5.560758 48 H 3.427842 5.713690 5.375109 10.150696 6.475199 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782681 2.421524 1.397463 0.000000 25 C 2.409096 2.782496 2.404212 1.382331 0.000000 26 C 8.015693 9.054228 9.000451 7.886253 6.675553 27 C 8.707217 9.619760 9.370691 8.140690 7.048265 28 C 10.084191 11.001264 10.734305 9.485971 8.414378 29 C 10.820571 11.834415 11.695291 10.506537 9.357639 30 C 10.279469 11.387159 11.408386 10.317612 9.086609 31 C 8.923413 10.050467 10.127065 9.085908 7.826802 32 H 8.962075 9.525689 9.241090 8.344270 7.703660 33 H 8.978488 10.028890 10.215380 9.381176 8.253408 34 H 5.150213 6.028457 5.845087 4.704511 3.519356 35 H 6.802331 8.064112 8.377913 7.511605 6.139753 36 H 2.910026 4.235246 5.267264 5.288781 4.294037 37 H 1.080610 2.126041 3.378703 3.863162 3.393358 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862948 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287267 9.088126 8.706885 7.420463 6.425482 42 H 11.895152 12.900344 12.735468 11.527308 10.398104 43 H 10.990095 12.148005 12.254034 11.213245 9.952403 44 H 6.707666 7.877588 8.207090 7.446314 6.198461 45 H 5.309660 6.355464 6.568297 5.797312 4.631485 46 H 6.363214 7.338833 7.212768 6.061577 4.841879 47 H 6.749452 7.894721 8.044406 7.084414 5.783863 48 H 7.780937 8.868519 8.852860 7.736691 6.467138 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817366 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140914 5.140063 5.716472 6.264045 6.259455 33 H 3.391253 4.303583 4.732848 4.444716 3.555421 34 H 3.181807 3.591487 4.973156 5.854941 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235038 8.256949 9.529099 9.938338 9.113077 37 H 8.325935 9.154362 10.513673 11.135386 10.472061 38 H 10.034692 10.647053 12.029456 12.830527 12.335123 39 H 8.102633 8.174837 9.471853 10.586591 10.537697 40 H 5.847076 6.099513 7.447723 8.446273 8.271463 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896752 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175524 5.236267 4.262829 45 H 3.443814 4.433349 5.668925 6.124803 5.451841 46 H 3.360042 3.611979 4.716915 5.485404 5.324397 47 H 3.996065 4.611342 5.522889 5.913113 5.448202 48 H 2.664160 3.039035 3.795498 4.215039 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720872 0.000000 33 H 2.930178 4.152623 0.000000 34 H 4.416302 5.385353 5.244212 0.000000 35 H 2.803854 7.005368 4.399698 3.489753 0.000000 36 H 7.763260 9.346635 8.018295 5.252175 5.199630 37 H 9.097947 9.410057 9.050710 5.697575 6.828511 38 H 10.983900 10.346297 10.833162 7.058355 8.936545 39 H 9.378702 8.349495 9.753828 4.965028 8.038295 40 H 7.068404 7.169658 7.725571 2.692867 5.585116 41 H 3.358287 5.065688 5.002596 3.154107 4.414042 42 H 3.376724 6.947992 5.218444 6.904252 5.946839 43 H 2.129348 6.938443 3.783384 6.532513 4.530010 44 H 2.971432 5.153167 2.542275 3.533464 2.451451 45 H 4.131066 4.681280 3.705974 2.394649 3.255370 46 H 4.353228 7.438336 6.390467 2.554073 3.054013 47 H 4.500982 8.580157 6.691449 3.838828 2.508830 48 H 3.199624 7.596579 5.773615 3.653546 2.478210 36 37 38 39 40 36 H 0.000000 37 H 2.264122 0.000000 38 H 4.686507 2.449510 0.000000 39 H 6.303714 4.943407 4.291269 0.000000 40 H 4.768326 4.285667 4.942263 2.466163 0.000000 41 H 8.176558 8.845228 10.139123 7.350615 5.424755 42 H 10.993534 12.213404 13.901225 11.568666 9.467808 43 H 9.609610 11.098084 13.062271 11.487108 9.183515 44 H 5.522822 6.718567 8.684814 7.984265 5.778296 45 H 4.826166 5.501622 7.205810 6.319558 4.273299 46 H 5.800368 6.802816 8.359048 6.286980 3.970277 47 H 5.429767 6.937220 8.818637 7.498790 5.131933 48 H 6.718260 8.072709 9.857320 7.990421 5.624865 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656859 6.245734 4.714975 0.000000 45 H 4.478128 7.181689 6.118545 1.767179 0.000000 46 H 3.372010 6.437112 6.187961 4.651475 4.331320 47 H 4.720721 6.816601 6.074783 4.767086 4.906088 48 H 3.316143 5.104182 4.705442 4.427650 4.776666 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704099 0.0657383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972767499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574261357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000009 -0.000031 0.000035 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2209 204. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 5 cycles NFock= 5 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 0.000000134 0.000005417 0.000002141 2 9 0.000002764 0.000004194 0.000001955 3 9 -0.000002582 -0.000002186 -0.000001160 4 8 -0.000000879 -0.000001264 -0.000000433 5 7 0.000004357 -0.000001255 0.000000233 6 7 0.000004505 -0.000003527 -0.000000661 7 7 0.000007018 -0.000003037 -0.000000207 8 7 -0.000001398 0.000001239 0.000000155 9 7 -0.000003581 -0.000007235 -0.000003239 10 6 0.000005887 -0.000004453 -0.000000894 11 6 0.000006277 -0.000000857 0.000000259 12 6 0.000003019 0.000000527 0.000000581 13 6 0.000000136 0.000000908 0.000000329 14 6 -0.000000962 0.000003123 0.000001027 15 6 -0.000003897 0.000003307 0.000000784 16 6 -0.000000951 0.000002858 0.000001058 17 6 -0.000000386 0.000003910 0.000001504 18 6 -0.000001134 0.000001520 0.000000340 19 6 -0.000003259 -0.000005645 -0.000002670 20 6 -0.000001627 -0.000000276 -0.000000250 21 6 -0.000000897 -0.000000137 -0.000000064 22 6 -0.000001361 -0.000001865 -0.000000952 23 6 -0.000002548 -0.000003934 -0.000001756 24 6 -0.000003444 -0.000004080 -0.000001992 25 6 -0.000002636 -0.000002388 -0.000001256 26 6 0.000000277 0.000000786 0.000000330 27 6 -0.000001093 -0.000000831 -0.000000430 28 6 -0.000001253 -0.000000616 -0.000000499 29 6 0.000000059 0.000001081 0.000000420 30 6 0.000001333 0.000002707 0.000001235 31 6 0.000001344 0.000002568 0.000000980 32 1 0.000006308 -0.000006377 -0.000001555 33 1 0.000006582 0.000000919 0.000001244 34 1 -0.000001312 -0.000001091 -0.000000718 35 1 -0.000000084 0.000004543 0.000001717 36 1 0.000000100 0.000004545 0.000001783 37 1 0.000000106 0.000001454 0.000000559 38 1 -0.000000844 -0.000001721 -0.000000756 39 1 -0.000004283 -0.000005650 -0.000002712 40 1 -0.000003390 -0.000002461 -0.000001372 41 1 -0.000002178 -0.000002059 -0.000001047 42 1 -0.000000073 0.000001114 0.000000409 43 1 0.000002362 0.000004060 0.000001863 44 1 0.000003905 0.000002256 0.000001426 45 1 0.000003059 -0.000000023 0.000000368 46 1 -0.000004785 0.000001706 0.000000015 47 1 -0.000004725 0.000004875 0.000001211 48 1 -0.000003969 0.000003353 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007235 RMS 0.000002683 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 0.000000057 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 107 DE= 5.50D-11 DEPred=-4.99D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00205 0.00226 0.00280 0.00363 0.00690 Eigenvalues --- 0.00896 0.01145 0.01395 0.01692 0.01765 Eigenvalues --- 0.01813 0.01894 0.01964 0.02111 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02240 0.02244 Eigenvalues --- 0.02253 0.02258 0.02274 0.02282 0.02293 Eigenvalues --- 0.02307 0.02312 0.02322 0.02335 0.02552 Eigenvalues --- 0.02599 0.02697 0.03481 0.03892 0.04744 Eigenvalues --- 0.04836 0.04981 0.05428 0.05465 0.05592 Eigenvalues --- 0.05698 0.05924 0.06011 0.06529 0.06968 Eigenvalues --- 0.07572 0.08279 0.08487 0.09629 0.12803 Eigenvalues --- 0.14796 0.15533 0.15900 0.15908 0.15993 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16022 Eigenvalues --- 0.16032 0.16082 0.16192 0.16666 0.17221 Eigenvalues --- 0.19154 0.19565 0.21337 0.22054 0.22252 Eigenvalues --- 0.22885 0.22959 0.23159 0.23669 0.24106 Eigenvalues --- 0.24361 0.24660 0.24931 0.25000 0.25046 Eigenvalues --- 0.25336 0.25622 0.25823 0.26666 0.26834 Eigenvalues --- 0.29486 0.30052 0.30540 0.31170 0.32516 Eigenvalues --- 0.33790 0.34772 0.34958 0.34985 0.35053 Eigenvalues --- 0.35100 0.35226 0.35446 0.35854 0.35950 Eigenvalues --- 0.35986 0.36008 0.36049 0.36065 0.36179 Eigenvalues --- 0.36414 0.36496 0.36811 0.37372 0.38883 Eigenvalues --- 0.39462 0.40737 0.41786 0.42506 0.42954 Eigenvalues --- 0.43270 0.44009 0.46094 0.46207 0.47023 Eigenvalues --- 0.47133 0.47401 0.47634 0.48133 0.48362 Eigenvalues --- 0.48838 0.49513 0.50825 0.52281 0.53129 Eigenvalues --- 0.53495 0.53743 0.54648 0.55834 0.60393 Eigenvalues --- 0.63614 0.68817 1.29384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.82681746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45316 0.54684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 0.00000 -0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 -0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 0.00000 -0.00000 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-0.00000 -0.00000 -3.14062 D97 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D98 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 -0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 -0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 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=-4.588097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902448 8.102860 6.706418 2 9 0 -1.699271 11.030202 3.033324 3 9 0 2.320425 9.171554 -0.074993 4 8 0 1.177583 8.315597 4.491140 5 7 0 1.079844 11.286282 4.981157 6 7 0 2.365012 11.070271 5.328365 7 7 0 2.159996 13.023982 4.212441 8 7 0 -0.480229 7.326223 6.511742 9 7 0 3.576369 4.014616 12.029193 10 6 0 2.968609 12.139589 4.846952 11 6 0 0.978620 12.447408 4.314608 12 6 0 0.046893 10.313641 5.240530 13 6 0 0.063548 9.133603 4.239015 14 6 0 -1.257828 8.318820 4.395547 15 6 0 -1.261728 7.089072 3.486857 16 6 0 -1.427505 7.895020 5.824002 17 6 0 -2.170450 7.374828 8.072028 18 6 0 -0.877062 7.027925 7.795430 19 6 0 2.820372 4.524965 11.313527 20 6 0 0.069203 6.385527 8.712605 21 6 0 -0.208799 6.272112 10.078867 22 6 0 0.686804 5.661112 10.934425 23 6 0 1.889666 5.153239 10.432872 24 6 0 2.180770 5.263861 9.070549 25 6 0 1.275266 5.874598 8.223259 26 6 0 0.192236 9.629927 2.811446 27 6 0 1.221016 9.172599 1.994428 28 6 0 1.316969 9.629082 0.693060 29 6 0 0.422664 10.534039 0.153055 30 6 0 -0.605853 11.000357 0.960018 31 6 0 -0.699048 10.542224 2.258828 32 1 0 4.029082 12.289083 4.964784 33 1 0 0.039487 12.822861 3.943765 34 1 0 0.993769 7.855465 5.327936 35 1 0 -2.085064 8.974379 4.124952 36 1 0 -2.727330 7.232065 8.981701 37 1 0 -1.126522 6.674998 10.482829 38 1 0 0.465367 5.580070 11.988527 39 1 0 3.109700 4.870436 8.684149 40 1 0 1.494104 5.955047 7.169080 41 1 0 1.937958 8.466332 2.381122 42 1 0 0.532950 10.865641 -0.868446 43 1 0 -1.330828 11.713262 0.596406 44 1 0 -0.907585 10.831383 5.208793 45 1 0 0.198780 9.920679 6.242959 46 1 0 -0.410929 6.452189 3.721428 47 1 0 -2.176952 6.517099 3.627399 48 1 0 -1.196990 7.386890 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848566 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647512 4.215518 4.784174 0.000000 5 N 5.382318 3.403398 5.619232 3.012414 0.000000 6 N 6.200863 4.667678 5.727424 3.114347 1.348655 7 N 7.487704 4.501047 5.766197 4.817852 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523116 9 N 9.328490 12.568869 13.216758 9.004157 10.429983 10 C 7.363566 5.129239 5.784023 4.237604 2.076915 11 C 6.297503 3.289569 5.639171 4.140363 1.342665 12 C 3.966736 2.904188 5.893054 2.414999 1.442322 13 C 3.993450 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753039 3.991195 5.464003 2.909155 5.033136 16 C 1.731274 4.206079 7.104552 2.956331 4.300912 17 C 1.711941 6.242780 9.474710 4.991707 5.951249 18 C 2.538429 6.274703 8.761428 4.098536 5.466554 19 C 8.171747 11.458929 12.310123 7.975752 9.425696 20 C 3.975516 7.546836 9.489564 4.772258 6.241994 21 C 4.688367 8.631373 10.858388 6.109057 7.265613 22 C 6.059777 9.846211 11.670441 6.985920 8.199903 23 C 6.749154 10.108040 11.258225 6.768438 8.245679 24 C 6.283959 9.206166 9.946381 5.593788 7.362385 25 C 4.971846 7.897059 8.990175 4.460575 6.311555 26 C 5.203827 2.363852 3.615359 2.349414 2.870368 27 C 6.352177 3.613595 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603294 29 C 7.740386 3.611749 2.347312 4.930554 4.930347 30 C 6.833078 2.344152 3.602621 4.780941 4.369541 31 C 5.530509 1.355880 4.054957 3.669173 3.336039 32 H 8.282745 6.174897 6.167483 4.913652 3.115106 33 H 6.210124 2.658159 5.889409 4.680845 2.125936 34 H 4.140281 4.753595 5.716970 0.972490 3.449372 35 H 2.844579 2.359427 6.089889 3.348575 4.011811 36 H 2.442511 7.132036 10.548229 6.048762 6.850956 37 H 4.410667 8.648177 11.383402 6.625768 7.510019 38 H 6.753319 10.704450 12.722755 8.012563 9.057685 39 H 7.106751 9.643690 9.790053 5.760516 7.680856 40 H 4.914960 7.284183 7.969022 3.583818 5.777602 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498188 2.587387 5.970213 5.890153 43 H 7.268923 2.557516 4.499190 5.745015 5.021922 44 H 3.696917 2.323567 6.410420 3.345464 2.051494 45 H 3.624483 3.890424 6.706645 2.569672 2.057496 46 H 4.224044 4.805362 5.409995 2.566732 5.213230 47 H 3.538551 4.577030 6.401581 3.903018 5.931652 48 H 4.648388 3.725025 4.678875 3.271173 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687453 0.000000 9 N 9.805649 12.011511 7.606904 0.000000 10 C 1.318912 1.355953 6.150975 10.861360 0.000000 11 C 2.201430 1.318532 5.760397 11.720712 2.082834 12 C 2.440057 3.587216 3.289149 9.910643 3.467768 13 C 3.199078 4.419371 2.954252 9.961466 4.224324 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691602 6.888963 3.133195 10.287417 6.727059 16 C 4.971022 6.463245 1.301480 8.865702 6.188441 17 C 6.461765 8.097044 2.300805 7.744424 7.714531 18 C 5.739165 7.616707 1.376340 6.843816 7.043565 19 C 8.880910 11.094810 6.465149 1.159381 9.991049 20 C 6.218573 8.288062 2.455724 5.377842 7.513924 21 C 7.225932 9.252777 3.729504 4.819497 8.479159 22 C 7.968895 10.078056 4.867718 3.501293 9.177942 23 C 7.828998 10.035708 5.070850 2.586439 9.009756 24 C 6.910303 9.155388 4.228682 3.501697 8.107719 25 C 6.046732 8.245186 2.849257 4.820761 7.315529 26 C 3.623593 4.165871 4.410380 11.311540 4.260274 27 C 4.003126 4.542512 5.168120 11.526013 4.471466 28 C 4.966031 4.962064 6.510771 12.850487 5.126927 29 C 5.553745 5.069196 7.179011 13.910117 5.576046 30 C 5.283311 4.724747 6.658579 13.741113 5.402118 31 C 4.369136 4.260265 5.336462 12.503955 4.764627 32 H 2.094474 2.144663 6.881638 10.889335 1.077422 33 H 3.224400 2.146904 6.089141 12.468715 3.140440 34 H 3.495037 5.414608 1.963203 8.144248 4.741841 35 H 5.064005 5.867493 3.314918 10.914582 6.006617 36 H 7.349193 8.954222 3.340512 7.705569 8.580423 37 H 7.620875 9.509393 4.075699 5.620147 8.854093 38 H 8.837914 10.897298 5.825665 3.482906 10.014769 39 H 7.088992 9.347643 4.861876 3.484182 8.220984 40 H 5.505654 7.691227 2.492029 5.632210 6.768678 41 H 3.955896 4.916829 4.920315 10.751159 4.542618 42 H 6.465199 5.755096 8.247496 14.918044 6.342015 43 H 6.038551 5.194184 7.413557 14.630733 6.060862 44 H 3.283483 3.900034 3.763835 10.634472 4.106971 45 H 2.617366 4.195219 2.695274 8.931416 3.813705 46 H 5.622701 7.073839 2.924823 9.532012 6.710782 47 H 6.652375 7.841615 3.442817 10.485860 7.718582 48 H 5.881068 6.795664 4.132944 11.228259 6.762007 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438658 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365812 2.892061 2.503899 1.499627 2.477757 17 C 7.054496 4.644418 4.772424 3.903910 4.683078 18 C 6.703020 4.263465 4.238716 3.656583 4.326142 19 C 10.730425 8.836416 8.881911 8.881639 9.192113 20 C 7.544257 5.242698 5.250234 4.912802 5.438271 21 C 8.530587 6.309424 6.508930 6.131035 6.725375 22 C 9.484774 7.380783 7.568035 7.321334 7.829566 23 C 9.563894 7.548906 7.585636 7.508456 7.869298 24 C 8.698706 6.687508 6.542267 6.558382 6.808803 25 C 7.652932 5.487319 5.288059 5.200208 5.508610 26 C 3.288783 2.527655 1.516856 2.516160 3.004352 27 C 4.020741 3.635618 2.525752 3.555134 3.568256 28 C 4.601418 4.770869 3.793463 4.696252 4.572377 29 C 4.613955 5.106092 4.334196 5.072473 5.081261 30 C 3.982183 4.384112 3.832061 4.406651 4.702471 31 C 3.266577 3.082081 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701131 4.708876 5.897309 34 H 4.702446 2.635686 1.919556 2.480673 3.010681 35 H 4.635090 2.753793 2.157521 1.089632 2.153933 36 H 7.919319 5.584692 5.822192 4.936930 5.688738 37 H 8.706279 6.488322 6.815146 6.306694 7.009519 38 H 10.310809 8.253319 8.534869 8.253696 8.805585 39 H 9.002494 7.132165 6.871161 7.025580 7.144479 40 H 7.110871 4.981071 4.553569 4.566513 4.737024 41 H 4.528539 3.894212 2.722211 3.780571 3.654790 42 H 5.437339 6.153092 5.413544 6.115784 6.037550 43 H 4.438191 5.042315 4.676273 5.095197 5.453679 44 H 2.639863 1.086321 2.183123 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846154 4.212740 46 H 6.182665 4.174695 2.771823 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163572 1.088366 48 H 5.818010 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259295 6.735351 27 C 4.828303 7.188272 6.530940 10.535846 7.363990 28 C 6.071712 8.467168 7.875497 11.878828 8.740176 29 C 6.522820 8.911509 8.508115 12.900159 9.518455 30 C 5.828942 8.134686 7.910539 12.683252 9.047373 31 C 4.499867 6.781646 6.560179 11.427218 7.714894 32 H 7.058356 8.499357 7.730627 10.101933 8.036092 33 H 5.474575 7.183832 7.018309 11.441232 8.011366 34 H 2.471885 4.215844 3.205208 7.089147 3.804146 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718733 2.721930 4.570632 2.155747 38 H 6.851520 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756133 4.032376 2.676903 4.580454 2.144324 41 H 4.848316 7.103296 6.269616 9.803106 6.921681 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474263 8.684003 8.601409 13.555839 9.809054 44 H 3.044835 4.662693 4.599773 9.536055 5.744253 45 H 2.631278 3.929390 3.454798 7.854753 4.314307 46 H 2.745179 4.782771 4.140802 8.473221 5.014660 47 H 2.699149 4.526640 4.395810 9.381813 5.560742 48 H 3.427842 5.713700 5.375103 10.150664 6.475183 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015682 9.054219 9.000452 7.886265 6.675565 27 C 8.707201 9.619744 9.370682 8.140691 7.048268 28 C 10.084175 11.001248 10.734295 9.485970 8.414379 29 C 10.820559 11.834404 11.695287 10.506541 9.357644 30 C 10.279462 11.387155 11.408390 10.317624 9.086621 31 C 8.923408 10.050464 10.127073 9.085924 7.826818 32 H 8.961998 9.525620 9.241069 8.344298 7.703686 33 H 8.978498 10.028908 10.215418 9.381231 8.253458 34 H 5.150196 6.028443 5.845085 4.704523 3.519370 35 H 6.802332 8.064113 8.377914 7.511606 6.139754 36 H 2.910031 4.235249 5.267264 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287246 9.088104 8.706870 7.420459 6.425481 42 H 11.895140 12.900332 12.735463 11.527310 10.398108 43 H 10.990092 12.148004 12.254042 11.213260 9.952417 44 H 6.707672 7.877603 8.207127 7.446368 6.198512 45 H 5.309646 6.355464 6.568329 5.797371 4.631542 46 H 6.363200 7.338811 7.212731 6.061528 4.841833 47 H 6.749451 7.894710 8.044375 7.084366 5.783818 48 H 7.780929 8.868504 8.852832 7.736653 6.467105 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140950 5.140110 5.716537 6.264117 6.259520 33 H 3.391210 4.303526 4.732786 4.444660 3.555380 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235030 8.256942 9.529093 9.938334 9.113072 37 H 8.325914 9.154338 10.513650 11.135367 10.472046 38 H 10.034678 10.647032 12.029435 12.830511 12.335114 39 H 8.102654 8.174846 9.471859 10.586601 10.537717 40 H 5.847101 6.099529 7.447735 8.446287 8.271483 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360043 3.611980 4.716915 5.485404 5.324397 47 H 3.996064 4.611341 5.522886 5.913110 5.448199 48 H 2.664159 3.039033 3.795495 4.215036 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720921 0.000000 33 H 2.930145 4.152623 0.000000 34 H 4.416303 5.385348 5.244197 0.000000 35 H 2.803854 7.005381 4.399699 3.489750 0.000000 36 H 7.763253 9.346558 8.018296 5.252162 5.199632 37 H 9.097932 9.409943 9.050699 5.697548 6.828511 38 H 10.983892 10.346201 10.833171 7.058335 8.936545 39 H 9.378726 8.349567 9.753898 4.965051 8.038296 40 H 7.068429 7.169731 7.725635 2.692905 5.585117 41 H 3.358287 5.065722 5.002538 3.154103 4.414042 42 H 3.376724 6.948073 5.218390 6.904250 5.946839 43 H 2.129348 6.938511 3.783356 6.532513 4.530010 44 H 2.971430 5.153166 2.542288 3.533472 2.451455 45 H 4.131067 4.681269 3.705985 2.394657 3.255362 46 H 4.353228 7.438344 6.390443 2.554061 3.054014 47 H 4.500980 8.580167 6.691436 3.838819 2.508830 48 H 3.199623 7.596604 5.773588 3.653536 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264132 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303709 4.943407 4.291269 0.000000 40 H 4.768320 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845201 10.139096 7.350619 5.424768 42 H 10.993530 12.213386 13.901208 11.568674 9.467819 43 H 9.609605 11.098072 13.062265 11.487130 9.183536 44 H 5.522806 6.718550 8.684818 7.984333 5.778364 45 H 4.826124 5.501579 7.205796 6.319638 4.273384 46 H 5.800378 6.802813 8.359032 6.286921 3.970215 47 H 5.429792 6.937237 8.818636 7.498728 5.131868 48 H 6.718274 8.072711 9.857309 7.990374 5.624821 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372012 6.437112 6.187961 4.651479 4.331315 47 H 4.720721 6.816598 6.074780 4.767090 4.906080 48 H 3.316140 5.104179 4.705440 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971541593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573035484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000015 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2350 1637. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000147 0.000005392 0.000002049 2 9 0.000002804 0.000004138 0.000001931 3 9 -0.000002540 -0.000002209 -0.000001181 4 8 -0.000001039 -0.000001233 -0.000000590 5 7 0.000004561 -0.000001157 0.000000135 6 7 0.000004364 -0.000003551 -0.000000796 7 7 0.000007023 -0.000002897 -0.000000173 8 7 -0.000001390 0.000001212 0.000000220 9 7 -0.000003552 -0.000007231 -0.000003186 10 6 0.000005989 -0.000004546 -0.000000891 11 6 0.000006165 -0.000000863 0.000000506 12 6 0.000003038 0.000000557 0.000000603 13 6 0.000000285 0.000000735 0.000000272 14 6 -0.000001097 0.000003051 0.000001033 15 6 -0.000003848 0.000003287 0.000000740 16 6 -0.000000918 0.000003035 0.000000972 17 6 -0.000000348 0.000003821 0.000001411 18 6 -0.000001079 0.000001578 0.000000479 19 6 -0.000003217 -0.000005686 -0.000002664 20 6 -0.000001592 -0.000000297 -0.000000286 21 6 -0.000000897 -0.000000123 -0.000000134 22 6 -0.000001331 -0.000001920 -0.000000919 23 6 -0.000002603 -0.000003906 -0.000001798 24 6 -0.000003334 -0.000004100 -0.000001913 25 6 -0.000002789 -0.000002308 -0.000001246 26 6 0.000000181 0.000000869 0.000000327 27 6 -0.000001200 -0.000000743 -0.000000409 28 6 -0.000001189 -0.000000662 -0.000000368 29 6 -0.000000013 0.000001102 0.000000389 30 6 0.000001341 0.000002710 0.000001220 31 6 0.000001447 0.000002530 0.000001180 32 1 0.000006312 -0.000006378 -0.000001587 33 1 0.000006566 0.000000860 0.000001208 34 1 -0.000001253 -0.000001134 -0.000000604 35 1 -0.000000079 0.000004554 0.000001721 36 1 0.000000078 0.000004560 0.000001744 37 1 0.000000089 0.000001417 0.000000540 38 1 -0.000000838 -0.000001742 -0.000000778 39 1 -0.000004296 -0.000005625 -0.000002695 40 1 -0.000003390 -0.000002432 -0.000001383 41 1 -0.000002154 -0.000002103 -0.000001083 42 1 -0.000000085 0.000001123 0.000000396 43 1 0.000002378 0.000004063 0.000001848 44 1 0.000003876 0.000002256 0.000001363 45 1 0.000002979 0.000000055 0.000000417 46 1 -0.000004797 0.000001703 0.000000014 47 1 -0.000004747 0.000004845 0.000001202 48 1 -0.000004006 0.000003391 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007231 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000017 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 19 108 DE= -7.46D-11 DEPred=-4.59D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00167 0.00231 0.00295 0.00367 0.00700 Eigenvalues --- 0.00899 0.01146 0.01392 0.01692 0.01769 Eigenvalues --- 0.01807 0.01893 0.01964 0.02111 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02240 0.02245 Eigenvalues --- 0.02253 0.02258 0.02274 0.02282 0.02294 Eigenvalues --- 0.02308 0.02312 0.02321 0.02335 0.02577 Eigenvalues --- 0.02599 0.02697 0.03482 0.03918 0.04747 Eigenvalues --- 0.04833 0.04989 0.05449 0.05464 0.05602 Eigenvalues --- 0.05699 0.05944 0.06026 0.06541 0.06994 Eigenvalues --- 0.07577 0.08432 0.08529 0.09635 0.12797 Eigenvalues --- 0.14821 0.15581 0.15901 0.15909 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16022 Eigenvalues --- 0.16036 0.16088 0.16189 0.16680 0.17225 Eigenvalues --- 0.19164 0.19572 0.21321 0.22054 0.22270 Eigenvalues --- 0.22915 0.22968 0.23218 0.23673 0.24110 Eigenvalues --- 0.24384 0.24655 0.24923 0.25001 0.25051 Eigenvalues --- 0.25338 0.25629 0.25870 0.26746 0.26873 Eigenvalues --- 0.29549 0.30059 0.30516 0.31121 0.32594 Eigenvalues --- 0.33785 0.34792 0.34965 0.34985 0.35058 Eigenvalues --- 0.35130 0.35283 0.35450 0.35855 0.35950 Eigenvalues --- 0.35987 0.36011 0.36050 0.36067 0.36191 Eigenvalues --- 0.36419 0.36496 0.36818 0.37484 0.38866 Eigenvalues --- 0.39472 0.40807 0.41901 0.42493 0.42968 Eigenvalues --- 0.43291 0.44000 0.46097 0.46209 0.47036 Eigenvalues --- 0.47195 0.47441 0.47636 0.48108 0.48380 Eigenvalues --- 0.48841 0.49727 0.50802 0.52237 0.53105 Eigenvalues --- 0.53528 0.53752 0.54647 0.55853 0.60398 Eigenvalues --- 0.63613 0.68913 1.29399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.77983512D-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: 0.89108 0.10892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 -0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 -0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 -0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 -0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 -0.00000 0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 -0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 -0.00000 0.00000 2.60856 R51 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 -0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 0.00000 2.12722 A5 2.23758 0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 0.00000 0.00000 -0.00000 0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 0.00000 -0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 -0.00000 0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 -0.00000 0.00000 1.91379 A22 1.92783 0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 0.00000 0.00000 1.91612 A31 1.91171 0.00000 -0.00000 0.00000 0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 0.00000 -0.00000 0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 -0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 0.00000 -0.00000 2.15073 A41 2.14660 0.00000 0.00000 -0.00000 0.00000 2.14660 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 -0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 -0.00000 0.00000 0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 0.00000 0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 -0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 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0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.224850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902449 8.102856 6.706415 2 9 0 -1.699268 11.030202 3.033328 3 9 0 2.320425 9.171558 -0.074994 4 8 0 1.177583 8.315591 4.491137 5 7 0 1.079845 11.286278 4.981157 6 7 0 2.365016 11.070265 5.328352 7 7 0 2.159991 13.023984 4.212445 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576369 4.014625 12.029197 10 6 0 2.968609 12.139587 4.846943 11 6 0 0.978616 12.447409 4.314617 12 6 0 0.046896 10.313635 5.240531 13 6 0 0.063549 9.133600 4.239014 14 6 0 -1.257828 8.318818 4.395545 15 6 0 -1.261729 7.089071 3.486855 16 6 0 -1.427506 7.895017 5.824000 17 6 0 -2.170452 7.374825 8.072026 18 6 0 -0.877063 7.027923 7.795428 19 6 0 2.820372 4.524971 11.313531 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208799 6.272117 10.078867 22 6 0 0.686804 5.661118 10.934427 23 6 0 1.889665 5.153242 10.432874 24 6 0 2.180769 5.263860 9.070551 25 6 0 1.275265 5.874596 8.223259 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221016 9.172599 1.994426 28 6 0 1.316970 9.629085 0.693060 29 6 0 0.422665 10.534045 0.153058 30 6 0 -0.605851 11.000362 0.960022 31 6 0 -0.699046 10.542226 2.258831 32 1 0 4.029083 12.289080 4.964768 33 1 0 0.039479 12.822864 3.943784 34 1 0 0.993770 7.855460 5.327933 35 1 0 -2.085063 8.974378 4.124951 36 1 0 -2.727332 7.232061 8.981698 37 1 0 -1.126521 6.675004 10.482829 38 1 0 0.465368 5.580080 11.988529 39 1 0 3.109699 4.870433 8.684151 40 1 0 1.494102 5.955041 7.169080 41 1 0 1.937958 8.466330 2.381118 42 1 0 0.532951 10.865649 -0.868443 43 1 0 -1.330825 11.713269 0.596412 44 1 0 -0.907582 10.831376 5.208799 45 1 0 0.198787 9.920672 6.242960 46 1 0 -0.410932 6.452186 3.721426 47 1 0 -2.176955 6.517099 3.627394 48 1 0 -1.196989 7.386889 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848564 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647513 4.215518 4.784174 0.000000 5 N 5.382320 3.403393 5.619230 3.012416 0.000000 6 N 6.200868 4.667671 5.727411 3.114347 1.348655 7 N 7.487703 4.501040 5.766200 4.817858 2.185693 8 N 2.551119 5.225408 7.391483 2.794644 4.523115 9 N 9.328490 12.568864 13.216763 9.004157 10.429978 10 C 7.363570 5.129231 5.784013 4.237607 2.076915 11 C 6.297500 3.289565 5.639179 4.140370 1.342665 12 C 3.966737 2.904187 5.893054 2.415000 1.442322 13 C 3.993451 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753038 3.991196 5.464005 2.909154 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300912 17 C 1.711941 6.242778 9.474712 4.991708 5.951249 18 C 2.538429 6.274700 8.761430 4.098537 5.466553 19 C 8.171747 11.458924 12.310127 7.975752 9.425692 20 C 3.975516 7.546833 9.489566 4.772258 6.241992 21 C 4.688367 8.631367 10.858390 6.109057 7.265609 22 C 6.059777 9.846205 11.670443 6.985920 8.199898 23 C 6.749154 10.108035 11.258228 6.768438 8.245675 24 C 6.283959 9.206164 9.946386 5.593789 7.362384 25 C 4.971846 7.897057 8.990180 4.460576 6.311555 26 C 5.203827 2.363852 3.615359 2.349414 2.870366 27 C 6.352177 3.613594 2.343332 2.640059 3.661711 28 C 7.502887 4.066654 1.343935 4.021204 4.603292 29 C 7.740385 3.611749 2.347312 4.930554 4.930343 30 C 6.833077 2.344152 3.602621 4.780941 4.369536 31 C 5.530508 1.355880 4.054957 3.669173 3.336035 32 H 8.282750 6.174888 6.167468 4.913654 3.115106 33 H 6.210117 2.658159 5.889426 4.680853 2.125935 34 H 4.140283 4.753594 5.716971 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011810 36 H 2.442511 7.132033 10.548231 6.048763 6.850956 37 H 4.410666 8.648170 11.383402 6.625768 7.510013 38 H 6.753319 10.704443 12.722757 8.012563 9.057679 39 H 7.106751 9.643688 9.790059 5.760517 7.680855 40 H 4.914960 7.284183 7.969028 3.583820 5.777604 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498189 2.587387 5.970213 5.890148 43 H 7.268922 2.557516 4.499190 5.745015 5.021916 44 H 3.696914 2.323568 6.410421 3.345464 2.051494 45 H 3.624488 3.890425 6.706643 2.569671 2.057496 46 H 4.224042 4.805364 5.410000 2.566732 5.213232 47 H 3.538550 4.577030 6.401582 3.903018 5.931652 48 H 4.648387 3.725028 4.678875 3.271170 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687453 0.000000 9 N 9.805650 12.011507 7.606904 0.000000 10 C 1.318912 1.355953 6.150978 10.861361 0.000000 11 C 2.201430 1.318532 5.760395 11.720705 2.082834 12 C 2.440057 3.587216 3.289146 9.910636 3.467768 13 C 3.199075 4.419374 2.954251 9.961464 4.224323 14 C 4.643876 5.818384 2.463370 10.008405 5.715313 15 C 5.691599 6.888965 3.133196 10.287421 6.727058 16 C 4.971025 6.463246 1.301480 8.865703 6.188444 17 C 6.461772 8.097043 2.300805 7.744424 7.714536 18 C 5.739170 7.616707 1.376340 6.843816 7.043569 19 C 8.880911 11.094807 6.465149 1.159381 9.991051 20 C 6.218577 8.288061 2.455724 5.377842 7.513928 21 C 7.225935 9.252772 3.729504 4.819497 8.479160 22 C 7.968898 10.078051 4.867718 3.501292 9.177943 23 C 7.829001 10.035706 5.070850 2.586439 9.009759 24 C 6.910306 9.155389 4.228682 3.501697 8.107723 25 C 6.046737 8.245188 2.849258 4.820761 7.315534 26 C 3.623585 4.165871 4.410380 11.311539 4.260268 27 C 4.003116 4.542515 5.168121 11.526015 4.471459 28 C 4.966018 4.962065 6.510773 12.850489 5.126917 29 C 5.553732 5.069193 7.179011 13.910118 5.576034 30 C 5.283299 4.724741 6.658579 13.741111 5.402106 31 C 4.369127 4.260261 5.336461 12.503952 4.764617 32 H 2.094474 2.144663 6.881642 10.889340 1.077422 33 H 3.224400 2.146904 6.089137 12.468704 3.140440 34 H 3.495038 5.414613 1.963204 8.144248 4.741844 35 H 5.064003 5.867491 3.314918 10.914581 6.006615 36 H 7.349201 8.954221 3.340512 7.705569 8.580428 37 H 7.620878 9.509386 4.075698 5.620147 8.854093 38 H 8.837915 10.897291 5.825665 3.482905 10.014769 39 H 7.088995 9.347647 4.861877 3.484182 8.220990 40 H 5.505660 7.691233 2.492031 5.632210 6.768685 41 H 3.955887 4.916835 4.920317 10.751163 4.542614 42 H 6.465184 5.755093 8.247497 14.918045 6.342002 43 H 6.038539 5.194176 7.413556 14.630730 6.060849 44 H 3.283483 3.900033 3.763828 10.634461 4.106971 45 H 2.617369 4.195218 2.695271 8.931406 3.813707 46 H 5.622700 7.073844 2.924824 9.532017 6.710783 47 H 6.652374 7.841615 3.442820 10.485867 7.718581 48 H 5.881062 6.795665 4.132945 11.228262 6.762003 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438662 1.547836 0.000000 14 C 4.696114 2.528953 1.560259 0.000000 15 C 5.866526 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054492 4.644416 4.772424 3.903910 4.683079 18 C 6.703016 4.263462 4.238716 3.656583 4.326143 19 C 10.730419 8.836409 8.881909 8.881639 9.192117 20 C 7.544253 5.242693 5.250233 4.912802 5.438273 21 C 8.530579 6.309418 6.508928 6.131035 6.725377 22 C 9.484765 7.380775 7.568033 7.321334 7.829569 23 C 9.563888 7.548899 7.585634 7.508456 7.869301 24 C 8.698704 6.687503 6.542266 6.558383 6.808807 25 C 7.652932 5.487315 5.288059 5.200209 5.508613 26 C 3.288788 2.527655 1.516856 2.516161 3.004353 27 C 4.020749 3.635617 2.525752 3.555135 3.568257 28 C 4.601424 4.770869 3.793463 4.696252 4.572379 29 C 4.613959 5.106091 4.334196 5.072474 5.081263 30 C 3.982183 4.384111 3.832061 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119495 6.636145 7.564193 33 H 1.077247 2.824507 3.701137 4.708877 5.897314 34 H 4.702450 2.635685 1.919556 2.480673 3.010681 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919315 5.584691 5.822192 4.936930 5.688738 37 H 8.706268 6.488315 6.815143 6.306693 7.009521 38 H 10.310798 8.253311 8.534866 8.253695 8.805588 39 H 9.002495 7.132162 6.871161 7.025581 7.144482 40 H 7.110874 4.981069 4.553571 4.566515 4.737026 41 H 4.528547 3.894212 2.722211 3.780572 3.654791 42 H 5.437342 6.153091 5.413544 6.115784 6.037553 43 H 4.438189 5.042314 4.676272 5.095198 5.453681 44 H 2.639861 1.086321 2.183123 2.664020 4.134654 45 H 3.272772 1.087361 2.157213 2.846155 4.212741 46 H 6.182670 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818013 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259294 6.735350 27 C 4.828304 7.188273 6.530941 10.535848 7.363991 28 C 6.071712 8.467169 7.875498 11.878830 8.740177 29 C 6.522821 8.911509 8.508115 12.900160 9.518455 30 C 5.828942 8.134685 7.910538 12.683250 9.047372 31 C 4.499867 6.781645 6.560178 11.427215 7.714892 32 H 7.058359 8.499364 7.730633 10.101939 8.036099 33 H 5.474572 7.183823 7.018302 11.441222 8.011358 34 H 2.471887 4.215846 3.205209 7.089147 3.804146 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718733 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396670 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032376 2.676903 4.580454 2.144324 41 H 4.848317 7.103298 6.269618 9.803110 6.921684 42 H 7.580029 9.971270 9.580134 13.922535 10.586928 43 H 6.474262 8.684001 8.601407 13.555836 9.809052 44 H 3.044831 4.662688 4.599766 9.536044 5.744245 45 H 2.631279 3.929391 3.454796 7.854743 4.314301 46 H 2.745178 4.782771 4.140803 8.473225 5.014662 47 H 2.699150 4.526642 4.395813 9.381820 5.560746 48 H 3.427842 5.713701 5.375104 10.150667 6.475185 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015680 9.054217 9.000452 7.886266 6.675566 27 C 8.707201 9.619744 9.370684 8.140694 7.048271 28 C 10.084175 11.001248 10.734297 9.485974 8.414383 29 C 10.820558 11.834403 11.695287 10.506544 9.357646 30 C 10.279460 11.387152 11.408389 10.317625 9.086621 31 C 8.923404 10.050460 10.127070 9.085924 7.826818 32 H 8.962004 9.525625 9.241075 8.344306 7.703694 33 H 8.978484 10.028894 10.215409 9.381226 8.253455 34 H 5.150196 6.028443 5.845086 4.704523 3.519371 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910031 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287248 9.088106 8.706874 7.420463 6.425485 42 H 11.895139 12.900331 12.735464 11.527313 10.398110 43 H 10.990088 12.148000 12.254040 11.213260 9.952417 44 H 6.707661 7.877592 8.207117 7.446360 6.198505 45 H 5.309639 6.355456 6.568321 5.797364 4.631536 46 H 6.363202 7.338814 7.212734 6.061532 4.841836 47 H 6.749456 7.894716 8.044380 7.084371 5.783823 48 H 7.780931 8.868506 8.852835 7.736656 6.467107 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140942 5.140099 5.716522 6.264100 6.259505 33 H 3.391221 4.303540 4.732802 4.444674 3.555390 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949464 4.038496 36 H 7.235030 8.256943 9.529094 9.938333 9.113071 37 H 8.325912 9.154337 10.513649 11.135364 10.472042 38 H 10.034675 10.647032 12.029434 12.830509 12.335110 39 H 8.102656 8.174850 9.471863 10.586605 10.537718 40 H 5.847103 6.099533 7.447739 8.446291 8.271485 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175523 5.236266 4.262828 45 H 3.443815 4.433351 5.668928 6.124806 5.451844 46 H 3.360046 3.611984 4.716920 5.485409 5.324401 47 H 3.996064 4.611341 5.522887 5.913112 5.448200 48 H 2.664159 3.039032 3.795496 4.215039 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720909 0.000000 33 H 2.930153 4.152623 0.000000 34 H 4.416303 5.385351 5.244202 0.000000 35 H 2.803854 7.005379 4.399699 3.489750 0.000000 36 H 7.763252 9.346567 8.018285 5.252163 5.199632 37 H 9.097927 9.409947 9.050682 5.697548 6.828509 38 H 10.983887 10.346206 10.833154 7.058335 8.936544 39 H 9.378727 8.349575 9.753896 4.965052 8.038297 40 H 7.068431 7.169740 7.725637 2.692907 5.585118 41 H 3.358287 5.065715 5.002553 3.154104 4.414042 42 H 3.376724 6.948053 5.218403 6.904251 5.946839 43 H 2.129348 6.938495 3.783363 6.532513 4.530009 44 H 2.971432 5.153166 2.542285 3.533471 2.451455 45 H 4.131067 4.681272 3.705983 2.394655 3.255366 46 H 4.353231 7.438344 6.390450 2.554061 3.054014 47 H 4.500981 8.580165 6.691439 3.838819 2.508829 48 H 3.199625 7.596598 5.773596 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264133 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303709 4.943407 4.291269 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845202 10.139097 7.350624 5.424773 42 H 10.993530 12.213383 13.901207 11.568678 9.467823 43 H 9.609603 11.098067 13.062260 11.487131 9.183538 44 H 5.522801 6.718538 8.684806 7.984326 5.778360 45 H 4.826125 5.501572 7.205788 6.319631 4.273380 46 H 5.800378 6.802815 8.359035 6.286925 3.970218 47 H 5.429793 6.937242 8.818642 7.498734 5.131872 48 H 6.718274 8.072712 9.857311 7.990377 5.624823 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245733 4.714974 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372015 6.437117 6.187965 4.651478 4.331314 47 H 4.720721 6.816600 6.074781 4.767089 4.906082 48 H 3.316139 5.104182 4.705444 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973066419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574560288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000008 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000155 0.000005392 0.000002061 2 9 0.000002776 0.000004140 0.000001944 3 9 -0.000002576 -0.000002194 -0.000001144 4 8 -0.000000979 -0.000001248 -0.000000626 5 7 0.000004536 -0.000001108 0.000000098 6 7 0.000004497 -0.000003537 -0.000000658 7 7 0.000006927 -0.000002970 -0.000000226 8 7 -0.000001323 0.000001148 0.000000216 9 7 -0.000003502 -0.000007287 -0.000003152 10 6 0.000005945 -0.000004557 -0.000000854 11 6 0.000006210 -0.000000788 0.000000386 12 6 0.000002987 0.000000550 0.000000635 13 6 0.000000236 0.000000667 0.000000321 14 6 -0.000001066 0.000003037 0.000001030 15 6 -0.000003837 0.000003265 0.000000720 16 6 -0.000000979 0.000003100 0.000001010 17 6 -0.000000319 0.000003848 0.000001370 18 6 -0.000001117 0.000001585 0.000000536 19 6 -0.000003417 -0.000005533 -0.000002832 20 6 -0.000001594 -0.000000286 -0.000000321 21 6 -0.000000892 -0.000000117 -0.000000096 22 6 -0.000001232 -0.000001964 -0.000000953 23 6 -0.000002510 -0.000003963 -0.000001753 24 6 -0.000003354 -0.000004118 -0.000001779 25 6 -0.000002758 -0.000002333 -0.000001234 26 6 0.000000247 0.000000833 0.000000338 27 6 -0.000001156 -0.000000748 -0.000000457 28 6 -0.000001171 -0.000000663 -0.000000392 29 6 -0.000000008 0.000001072 0.000000417 30 6 0.000001340 0.000002719 0.000001176 31 6 0.000001385 0.000002607 0.000001158 32 1 0.000006303 -0.000006385 -0.000001570 33 1 0.000006593 0.000000848 0.000001189 34 1 -0.000001279 -0.000001125 -0.000000585 35 1 -0.000000085 0.000004572 0.000001712 36 1 0.000000074 0.000004565 0.000001738 37 1 0.000000082 0.000001410 0.000000533 38 1 -0.000000852 -0.000001733 -0.000000799 39 1 -0.000004326 -0.000005615 -0.000002707 40 1 -0.000003393 -0.000002429 -0.000001401 41 1 -0.000002157 -0.000002095 -0.000001076 42 1 -0.000000089 0.000001119 0.000000401 43 1 0.000002380 0.000004050 0.000001848 44 1 0.000003873 0.000002265 0.000001364 45 1 0.000002979 0.000000043 0.000000434 46 1 -0.000004796 0.000001714 0.000000016 47 1 -0.000004751 0.000004851 0.000001211 48 1 -0.000004008 0.000003399 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007287 RMS 0.000002681 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 0.000000044 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 19 109 DE= 2.14D-11 DEPred=-1.22D-12 R=-1.74D+01 Trust test=-1.74D+01 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00203 0.00231 0.00295 0.00366 0.00694 Eigenvalues --- 0.00902 0.01144 0.01393 0.01691 0.01769 Eigenvalues --- 0.01801 0.01888 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02243 Eigenvalues --- 0.02253 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02307 0.02312 0.02322 0.02335 0.02562 Eigenvalues --- 0.02595 0.02692 0.03482 0.03906 0.04744 Eigenvalues --- 0.04843 0.04981 0.05453 0.05462 0.05598 Eigenvalues --- 0.05698 0.05931 0.06011 0.06512 0.06945 Eigenvalues --- 0.07578 0.08415 0.08493 0.09630 0.12794 Eigenvalues --- 0.14781 0.15560 0.15897 0.15908 0.15993 Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16022 Eigenvalues --- 0.16034 0.16088 0.16188 0.16670 0.17226 Eigenvalues --- 0.19151 0.19581 0.21326 0.22053 0.22272 Eigenvalues --- 0.22919 0.22965 0.23183 0.23671 0.24108 Eigenvalues --- 0.24377 0.24667 0.24918 0.24999 0.25037 Eigenvalues --- 0.25342 0.25637 0.25864 0.26697 0.26859 Eigenvalues --- 0.29504 0.30056 0.30495 0.31108 0.32553 Eigenvalues --- 0.33773 0.34789 0.34966 0.34981 0.35057 Eigenvalues --- 0.35139 0.35287 0.35449 0.35854 0.35950 Eigenvalues --- 0.35987 0.36011 0.36047 0.36067 0.36187 Eigenvalues --- 0.36418 0.36495 0.36811 0.37468 0.38902 Eigenvalues --- 0.39454 0.40743 0.41925 0.42499 0.42969 Eigenvalues --- 0.43295 0.43983 0.46113 0.46208 0.47018 Eigenvalues --- 0.47174 0.47425 0.47633 0.48113 0.48375 Eigenvalues --- 0.48840 0.49678 0.50805 0.52269 0.53088 Eigenvalues --- 0.53540 0.53743 0.54651 0.55832 0.60393 Eigenvalues --- 0.63599 0.68858 1.29400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.14355013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02930950D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -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 0.000155 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.418862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902437 8.102887 6.706430 2 9 0 -1.699285 11.030189 3.033305 3 9 0 2.320441 9.171552 -0.074980 4 8 0 1.177586 8.315619 4.491153 5 7 0 1.079829 11.286297 4.981161 6 7 0 2.364988 11.070299 5.328409 7 7 0 2.159994 13.023985 4.212438 8 7 0 -0.480228 7.326223 6.511742 9 7 0 3.576364 4.014574 12.029169 10 6 0 2.968593 12.139610 4.846991 11 6 0 0.978618 12.447408 4.314584 12 6 0 0.046875 10.313656 5.240525 13 6 0 0.063545 9.133613 4.239018 14 6 0 -1.257826 8.318821 4.395549 15 6 0 -1.261714 7.089069 3.486865 16 6 0 -1.427503 7.895027 5.824006 17 6 0 -2.170439 7.374854 8.072039 18 6 0 -0.877056 7.027935 7.795434 19 6 0 2.820369 4.524933 11.313509 20 6 0 0.069207 6.385527 8.712604 21 6 0 -0.208780 6.272133 10.078871 22 6 0 0.686821 5.661122 10.934423 23 6 0 1.889666 5.153218 10.432859 24 6 0 2.180755 5.263820 9.070532 25 6 0 1.275253 5.874569 8.223247 26 6 0 0.192235 9.629929 2.811445 27 6 0 1.221022 9.172604 1.994435 28 6 0 1.316978 9.629078 0.693065 29 6 0 0.422667 10.534023 0.153049 30 6 0 -0.605858 11.000338 0.960004 31 6 0 -0.699055 10.542214 2.258817 32 1 0 4.029063 12.289111 4.964850 33 1 0 0.039493 12.822848 3.943708 34 1 0 0.993769 7.855483 5.327947 35 1 0 -2.085066 8.974372 4.124948 36 1 0 -2.727315 7.232099 8.981715 37 1 0 -1.126489 6.675043 10.482841 38 1 0 0.465396 5.580096 11.988529 39 1 0 3.109672 4.870372 8.684124 40 1 0 1.494079 5.955003 7.169065 41 1 0 1.937969 8.466345 2.381138 42 1 0 0.532954 10.865618 -0.868455 43 1 0 -1.330837 11.713234 0.596383 44 1 0 -0.907604 10.831397 5.208775 45 1 0 0.198751 9.920701 6.242959 46 1 0 -0.410910 6.452193 3.721442 47 1 0 -2.176934 6.517089 3.627406 48 1 0 -1.196974 7.386882 2.441884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848559 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647504 4.215519 4.784173 0.000000 5 N 5.382295 3.403412 5.619237 3.012406 0.000000 6 N 6.200827 4.667701 5.727463 3.114351 1.348655 7 N 7.487685 4.501068 5.766190 4.817834 2.185693 8 N 2.551119 5.225418 7.391475 2.794643 4.523123 9 N 9.328490 12.568886 13.216739 9.004155 10.430007 10 C 7.363535 5.129265 5.784053 4.237598 2.076915 11 C 6.297490 3.289582 5.639149 4.140344 1.342665 12 C 3.966715 2.904190 5.893055 2.414998 1.442322 13 C 3.993441 2.856276 4.868839 1.404911 2.493523 14 C 2.844564 3.066287 5.789367 2.437289 3.822759 15 C 3.753052 3.991192 5.464001 2.909158 5.033137 16 C 1.731274 4.206081 7.104550 2.956329 4.300908 17 C 1.711941 6.242780 9.474706 4.991698 5.951231 18 C 2.538429 6.274709 8.761421 4.098531 5.466551 19 C 8.171747 11.458945 12.310105 7.975749 9.425717 20 C 3.975516 7.546846 9.489553 4.772254 6.242000 21 C 4.688369 8.631379 10.858373 6.109045 7.265603 22 C 6.059779 9.846220 11.670424 6.985910 8.199901 23 C 6.749154 10.108055 11.258209 6.768435 8.245696 24 C 6.283958 9.206185 9.946370 5.593794 7.362419 25 C 4.971844 7.897076 8.990167 4.460582 6.311585 26 C 5.203822 2.363853 3.615359 2.349413 2.870374 27 C 6.352173 3.613595 2.343332 2.640058 3.661716 28 C 7.502885 4.066654 1.343935 4.021204 4.603302 29 C 7.740384 3.611749 2.347312 4.930554 4.930359 30 C 6.833075 2.344152 3.602621 4.780941 4.369556 31 C 5.530504 1.355880 4.054957 3.669173 3.336052 32 H 8.282709 6.174927 6.167532 4.913649 3.115106 33 H 6.210123 2.658159 5.889358 4.680819 2.125935 34 H 4.140272 4.753597 5.716967 0.972490 3.449369 35 H 2.844580 2.359427 6.089890 3.348575 4.011814 36 H 2.442512 7.132035 10.548225 6.048753 6.850934 37 H 4.410670 8.648178 11.383385 6.625750 7.509991 38 H 6.753321 10.704457 12.722735 8.012549 9.057674 39 H 7.106749 9.643712 9.790043 5.760529 7.680904 40 H 4.914956 7.284203 7.969018 3.583837 5.777649 41 H 6.501522 4.497581 2.583818 2.247902 3.930477 42 H 8.764330 4.498188 2.587387 5.970213 5.890165 43 H 7.268921 2.557516 4.499190 5.745016 5.021938 44 H 3.696904 2.323564 6.410415 3.345464 2.051495 45 H 3.624448 3.890422 6.706649 2.569675 2.057495 46 H 4.224056 4.805360 5.409991 2.566735 5.213228 47 H 3.538573 4.577027 6.401579 3.903020 5.931652 48 H 4.648400 3.725021 4.678874 3.271176 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849086 6.687456 0.000000 9 N 9.805655 12.011531 7.606902 0.000000 10 C 1.318912 1.355953 6.150972 10.861366 0.000000 11 C 2.201430 1.318531 5.760405 11.720742 2.082834 12 C 2.440057 3.587216 3.289162 9.910672 3.467767 13 C 3.199088 4.419366 2.954256 9.961472 4.224328 14 C 4.643882 5.818384 2.463368 10.008401 5.715317 15 C 5.691612 6.888960 3.133184 10.287394 6.727065 16 C 4.971012 6.463242 1.301480 8.865701 6.188433 17 C 6.461728 8.097028 2.300805 7.744424 7.714499 18 C 5.739144 7.616702 1.376340 6.843815 7.043547 19 C 8.880912 11.094827 6.465147 1.159381 9.991052 20 C 6.218559 8.288064 2.455724 5.377841 7.513912 21 C 7.225895 9.252763 3.729503 4.819497 8.479124 22 C 7.968866 10.078049 4.867717 3.501292 9.177915 23 C 7.828997 10.035721 5.070849 2.586439 9.009755 24 C 6.910327 9.155417 4.228681 3.501696 8.107741 25 C 6.046753 8.245211 2.849257 4.820761 7.315548 26 C 3.623621 4.165871 4.410381 11.311541 4.260295 27 C 4.003159 4.542504 5.168117 11.526005 4.471487 28 C 4.966071 4.962063 6.510768 12.850476 5.126959 29 C 5.553787 5.069207 7.179009 13.910113 5.576086 30 C 5.283349 4.724766 6.658581 13.741117 5.402158 31 C 4.369168 4.260280 5.336465 12.503962 4.764657 32 H 2.094474 2.144663 6.881631 10.889329 1.077422 33 H 3.224400 2.146904 6.089154 12.468754 3.140440 34 H 3.495037 5.414596 1.963200 8.144247 4.741834 35 H 5.064011 5.867500 3.314919 10.914582 6.006625 36 H 7.349148 8.954202 3.340512 7.705570 8.580383 37 H 7.620817 9.509363 4.075697 5.620147 8.854038 38 H 8.837872 10.897281 5.825664 3.482905 10.014728 39 H 7.089039 9.347688 4.861875 3.484181 8.221029 40 H 5.505702 7.691268 2.492029 5.632210 6.768721 41 H 3.955923 4.916812 4.920310 10.751145 4.542630 42 H 6.465242 5.755109 8.247494 14.918037 6.342059 43 H 6.038589 5.194211 7.413560 14.630741 6.060904 44 H 3.283480 3.900037 3.763856 10.634510 4.106971 45 H 2.617358 4.195219 2.695287 8.931452 3.813700 46 H 5.622709 7.073830 2.924810 9.531982 6.710783 47 H 6.652382 7.841614 3.442804 10.485830 7.718586 48 H 5.881085 6.795663 4.132935 11.228235 6.762020 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438649 1.547836 0.000000 14 C 4.696112 2.528952 1.560259 0.000000 15 C 5.866516 3.896882 2.549942 1.529056 0.000000 16 C 5.365813 2.892059 2.503898 1.499627 2.477757 17 C 7.054490 4.644407 4.772418 3.903910 4.683084 18 C 6.703024 4.263470 4.238715 3.656582 4.326137 19 C 10.730452 8.836442 8.881916 8.881635 9.192091 20 C 7.544269 5.242712 5.250236 4.912800 5.438260 21 C 8.530588 6.309426 6.508926 6.131034 6.725369 22 C 9.484782 7.380791 7.568033 7.321331 7.829556 23 C 9.563917 7.548929 7.585640 7.508453 7.869279 24 C 8.698741 6.687543 6.542278 6.558379 6.808778 25 C 7.652964 5.487353 5.288071 5.200205 5.508586 26 C 3.288771 2.527655 1.516856 2.516160 3.004351 27 C 4.020721 3.635618 2.525752 3.555134 3.568255 28 C 4.601400 4.770871 3.793463 4.696251 4.572375 29 C 4.613946 5.106094 4.334196 5.072473 5.081257 30 C 3.982184 4.384114 3.832061 4.406650 4.702468 31 C 3.266578 3.082083 2.546941 3.133900 3.707951 32 H 3.122998 4.453789 5.119505 6.636151 7.564205 33 H 1.077247 2.824506 3.701113 4.708870 5.897294 34 H 4.702436 2.635691 1.919557 2.480671 3.010677 35 H 4.635094 2.753791 2.157521 1.089632 2.153933 36 H 7.919312 5.584678 5.822185 4.936931 5.688745 37 H 8.706265 6.488309 6.815135 6.306693 7.009520 38 H 10.310810 8.253321 8.534863 8.253693 8.805577 39 H 9.002541 7.132212 6.871178 7.025576 7.144447 40 H 7.110913 4.981117 4.553589 4.566510 4.736992 41 H 4.528513 3.894212 2.722211 3.780572 3.654791 42 H 5.437331 6.153094 5.413544 6.115783 6.037546 43 H 4.438200 5.042317 4.676273 5.095197 5.453675 44 H 2.639868 1.086321 2.183123 2.664025 4.134656 45 H 3.272777 1.087361 2.157213 2.846148 4.212737 46 H 6.182654 4.174695 2.771824 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818001 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015207 2.496380 3.708475 1.398864 22 C 5.964651 4.392500 3.763927 2.446765 2.417166 23 C 6.305764 5.195536 4.257385 1.427058 2.791404 24 C 5.521115 4.938253 3.753423 2.446632 2.417638 25 C 4.140471 3.761185 2.479055 3.709261 1.398247 26 C 3.835225 6.192046 5.723102 10.259296 6.735351 27 C 4.828302 7.188267 6.530936 10.535838 7.363984 28 C 6.071710 8.467164 7.875492 11.878818 8.740170 29 C 6.522819 8.911506 8.508112 12.900155 9.518452 30 C 5.828942 8.134685 7.910540 12.683255 9.047375 31 C 4.499868 6.781644 6.560181 11.427225 7.714897 32 H 7.058345 8.499316 7.730601 10.101924 8.036070 33 H 5.474579 7.183840 7.018325 11.441269 8.011389 34 H 2.471881 4.215835 3.205201 7.089146 3.804141 35 H 2.117586 4.259727 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718737 2.721930 4.570631 2.155747 38 H 6.851520 5.050513 4.634702 2.667380 3.396670 39 H 6.157497 5.875938 4.619399 2.667712 3.397195 40 H 3.756131 4.032373 2.676902 4.580454 2.144324 41 H 4.848314 7.103290 6.269609 9.803092 6.921672 42 H 7.580028 9.971268 9.580131 13.922528 10.586924 43 H 6.474263 8.684003 8.601411 13.555846 9.809058 44 H 3.044843 4.662695 4.599789 9.536091 5.744278 45 H 2.631269 3.929368 3.454799 7.854786 4.314323 46 H 2.745179 4.782776 4.140795 8.473192 5.014645 47 H 2.699149 4.526650 4.395805 9.381785 5.560728 48 H 3.427842 5.713705 5.375099 10.150642 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015677 9.054215 9.000453 7.886271 6.675571 27 C 8.707190 9.619733 9.370675 8.140689 7.048267 28 C 10.084164 11.001236 10.734286 9.485966 8.414376 29 C 10.820553 11.834397 11.695283 10.506541 9.357645 30 C 10.279461 11.387154 11.408393 10.317631 9.086627 31 C 8.923408 10.050466 10.127079 9.085935 7.826828 32 H 8.961949 9.525577 9.241056 8.344314 7.703699 33 H 8.978515 10.028931 10.215452 9.381270 8.253493 34 H 5.150184 6.028434 5.845083 4.704529 3.519378 35 H 6.802334 8.064114 8.377915 7.511606 6.139754 36 H 2.910035 4.235252 5.267264 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287230 9.088088 8.706857 7.420452 6.425476 42 H 11.895133 12.900325 12.735457 11.527308 10.398107 43 H 10.990093 12.148007 12.254049 11.213269 9.952425 44 H 6.707687 7.877625 8.207161 7.446411 6.198552 45 H 5.309646 6.355475 6.568360 5.797417 4.631585 46 H 6.363190 7.338795 7.212705 6.061496 4.841803 47 H 6.749446 7.894699 8.044350 7.084331 5.783786 48 H 7.780923 8.868492 8.852813 7.736629 6.467083 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140978 5.140143 5.716584 6.264172 6.259570 33 H 3.391178 4.303482 4.732739 4.444619 3.555350 34 H 3.181806 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949466 4.038498 36 H 7.235025 8.256937 9.529089 9.938331 9.113071 37 H 8.325904 9.154323 10.513637 11.135358 10.472041 38 H 10.034671 10.647018 12.029420 12.830503 12.335111 39 H 8.102665 8.174848 9.471857 10.586604 10.537726 40 H 5.847113 6.099534 7.447736 8.446291 8.271492 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400943 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175517 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360041 3.611978 4.716912 5.485399 5.324393 47 H 3.996063 4.611340 5.522884 5.913107 5.448196 48 H 2.664158 3.039033 3.795493 4.215032 3.949994 31 32 33 34 35 31 C 0.000000 32 H 5.720958 0.000000 33 H 2.930120 4.152623 0.000000 34 H 4.416303 5.385342 5.244185 0.000000 35 H 2.803855 7.005391 4.399701 3.489748 0.000000 36 H 7.763251 9.346508 8.018306 5.252152 5.199634 37 H 9.097927 9.409872 9.050706 5.697531 6.828512 38 H 10.983891 10.346143 10.833190 7.058323 8.936547 39 H 9.378740 8.349609 9.753944 4.965064 8.038296 40 H 7.068443 7.169773 7.725675 2.692927 5.585116 41 H 3.358287 5.065745 5.002495 3.154100 4.414043 42 H 3.376724 6.948133 5.218349 6.904249 5.946840 43 H 2.129348 6.938564 3.783336 6.532513 4.530010 44 H 2.971426 5.153165 2.542296 3.533480 2.451456 45 H 4.131068 4.681263 3.705992 2.394666 3.255354 46 H 4.353225 7.438349 6.390423 2.554057 3.054014 47 H 4.500978 8.580174 6.691427 3.838814 2.508830 48 H 3.199619 7.596623 5.773565 3.653533 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264140 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768316 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845182 10.139076 7.350616 5.424770 42 H 10.993528 12.213377 13.901199 11.568674 9.467821 43 H 9.609605 11.098070 13.062267 11.487142 9.183546 44 H 5.522805 6.718553 8.684835 7.984383 5.778411 45 H 4.826099 5.501559 7.205798 6.319697 4.273442 46 H 5.800385 6.802811 8.359019 6.286881 3.970175 47 H 5.429805 6.937245 8.818630 7.498685 5.131824 48 H 6.718281 8.072711 9.857301 7.990343 5.624792 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714968 0.000000 45 H 4.478135 7.181696 6.118548 1.767180 0.000000 46 H 3.372011 6.437107 6.187956 4.651482 4.331314 47 H 4.720722 6.816595 6.074776 4.767093 4.906074 48 H 3.316143 5.104175 4.705434 4.427652 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5969390341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5570884273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000023 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000007 0.000005431 0.000002040 2 9 0.000002822 0.000004154 0.000001910 3 9 -0.000002490 -0.000002231 -0.000001216 4 8 -0.000001088 -0.000001253 -0.000000619 5 7 0.000004548 -0.000001414 0.000000221 6 7 0.000004242 -0.000003486 -0.000000884 7 7 0.000007310 -0.000002819 -0.000000089 8 7 -0.000001540 0.000001226 0.000000354 9 7 -0.000003621 -0.000007169 -0.000003251 10 6 0.000005977 -0.000004446 -0.000000983 11 6 0.000006116 -0.000000976 0.000000597 12 6 0.000003006 0.000000543 0.000000588 13 6 0.000000332 0.000000853 0.000000324 14 6 -0.000001051 0.000003095 0.000001013 15 6 -0.000003851 0.000003268 0.000000748 16 6 -0.000000703 0.000002872 0.000001102 17 6 -0.000000237 0.000003726 0.000001399 18 6 -0.000001012 0.000001625 0.000000339 19 6 -0.000002880 -0.000005932 -0.000002341 20 6 -0.000001605 -0.000000278 -0.000000340 21 6 -0.000000890 -0.000000120 -0.000000204 22 6 -0.000001559 -0.000001806 -0.000000861 23 6 -0.000002712 -0.000003835 -0.000001842 24 6 -0.000003334 -0.000004049 -0.000002201 25 6 -0.000002868 -0.000002266 -0.000001276 26 6 0.000000075 0.000000942 0.000000392 27 6 -0.000001150 -0.000000771 -0.000000432 28 6 -0.000001323 -0.000000550 -0.000000390 29 6 0.000000028 0.000001085 0.000000390 30 6 0.000001425 0.000002654 0.000001222 31 6 0.000001466 0.000002509 0.000001155 32 1 0.000006278 -0.000006374 -0.000001613 33 1 0.000006484 0.000000899 0.000001183 34 1 -0.000001238 -0.000001148 -0.000000578 35 1 -0.000000119 0.000004572 0.000001714 36 1 0.000000069 0.000004594 0.000001746 37 1 0.000000092 0.000001403 0.000000556 38 1 -0.000000828 -0.000001749 -0.000000741 39 1 -0.000004239 -0.000005648 -0.000002697 40 1 -0.000003375 -0.000002447 -0.000001314 41 1 -0.000002141 -0.000002121 -0.000001087 42 1 -0.000000096 0.000001115 0.000000436 43 1 0.000002368 0.000004068 0.000001849 44 1 0.000003908 0.000002208 0.000001340 45 1 0.000002981 0.000000106 0.000000377 46 1 -0.000004808 0.000001720 0.000000018 47 1 -0.000004747 0.000004827 0.000001192 48 1 -0.000004014 0.000003391 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007310 RMS 0.000002681 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 0.000000050 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 19 110 DE= -7.28D-12 DEPred=-1.42D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00169 0.00234 0.00293 0.00366 0.00697 Eigenvalues --- 0.00899 0.01147 0.01391 0.01691 0.01770 Eigenvalues --- 0.01812 0.01897 0.01969 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02246 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02308 0.02312 0.02321 0.02336 0.02574 Eigenvalues --- 0.02599 0.02707 0.03481 0.03926 0.04743 Eigenvalues --- 0.04846 0.05003 0.05452 0.05469 0.05603 Eigenvalues --- 0.05698 0.05956 0.06038 0.06487 0.07036 Eigenvalues --- 0.07582 0.08417 0.08498 0.09633 0.12797 Eigenvalues --- 0.14821 0.15584 0.15900 0.15910 0.15994 Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16022 Eigenvalues --- 0.16035 0.16088 0.16187 0.16670 0.17223 Eigenvalues --- 0.19170 0.19588 0.21320 0.22054 0.22281 Eigenvalues --- 0.22937 0.22967 0.23211 0.23677 0.24104 Eigenvalues --- 0.24383 0.24660 0.24919 0.25001 0.25053 Eigenvalues --- 0.25346 0.25638 0.25858 0.26735 0.26857 Eigenvalues --- 0.29535 0.30055 0.30541 0.31110 0.32591 Eigenvalues --- 0.33773 0.34790 0.34966 0.34979 0.35058 Eigenvalues --- 0.35139 0.35273 0.35451 0.35854 0.35950 Eigenvalues --- 0.35987 0.36011 0.36050 0.36073 0.36190 Eigenvalues --- 0.36418 0.36496 0.36806 0.37504 0.38938 Eigenvalues --- 0.39467 0.40806 0.41947 0.42519 0.42976 Eigenvalues --- 0.43305 0.44029 0.46106 0.46214 0.47046 Eigenvalues --- 0.47182 0.47417 0.47629 0.48127 0.48377 Eigenvalues --- 0.48842 0.49703 0.50835 0.52295 0.53048 Eigenvalues --- 0.53578 0.53739 0.54683 0.55870 0.60388 Eigenvalues --- 0.63663 0.68908 1.29448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.59210184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69418160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 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2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 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-0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.915022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902453 8.102845 6.706410 2 9 0 -1.699263 11.030205 3.033335 3 9 0 2.320424 9.171562 -0.074997 4 8 0 1.177582 8.315582 4.491132 5 7 0 1.079849 11.286272 4.981157 6 7 0 2.365023 11.070255 5.328335 7 7 0 2.159986 13.023986 4.212451 8 7 0 -0.480230 7.326219 6.511739 9 7 0 3.576370 4.014640 12.029206 10 6 0 2.968611 12.139581 4.846930 11 6 0 0.978612 12.447410 4.314630 12 6 0 0.046902 10.313628 5.240533 13 6 0 0.063551 9.133595 4.239013 14 6 0 -1.257829 8.318816 4.395544 15 6 0 -1.261734 7.089071 3.486850 16 6 0 -1.427507 7.895013 5.823998 17 6 0 -2.170455 7.374816 8.072021 18 6 0 -0.877065 7.027918 7.795426 19 6 0 2.820373 4.524983 11.313537 20 6 0 0.069201 6.385526 8.712604 21 6 0 -0.208800 6.272120 10.078867 22 6 0 0.686803 5.661126 10.934429 23 6 0 1.889666 5.153250 10.432878 24 6 0 2.180769 5.263863 9.070554 25 6 0 1.275264 5.874595 8.223261 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221016 9.172599 1.994424 28 6 0 1.316970 9.629089 0.693059 29 6 0 0.422667 10.534053 0.153061 30 6 0 -0.605847 11.000369 0.960028 31 6 0 -0.699043 10.542229 2.258835 32 1 0 4.029087 12.289072 4.964743 33 1 0 0.039472 12.822870 3.943812 34 1 0 0.993770 7.855451 5.327929 35 1 0 -2.085063 8.974378 4.124951 36 1 0 -2.727336 7.232051 8.981693 37 1 0 -1.126523 6.675009 10.482827 38 1 0 0.465367 5.580091 11.988531 39 1 0 3.109699 4.870437 8.684156 40 1 0 1.494102 5.955038 7.169082 41 1 0 1.937956 8.466327 2.381113 42 1 0 0.532953 10.865661 -0.868439 43 1 0 -1.330820 11.713279 0.596421 44 1 0 -0.907578 10.831368 5.208805 45 1 0 0.198795 9.920663 6.242960 46 1 0 -0.410938 6.452183 3.721420 47 1 0 -2.176960 6.517101 3.627388 48 1 0 -1.196993 7.386891 2.441871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848565 0.000000 3 F 8.626012 5.410560 0.000000 4 O 4.647515 4.215518 4.784174 0.000000 5 N 5.382326 3.403387 5.619227 3.012420 0.000000 6 N 6.200880 4.667661 5.727392 3.114345 1.348655 7 N 7.487706 4.501032 5.766205 4.817868 2.185693 8 N 2.551119 5.225405 7.391485 2.794644 4.523113 9 N 9.328490 12.568857 13.216769 9.004157 10.429969 10 C 7.363579 5.129220 5.783999 4.237611 2.076915 11 C 6.297501 3.289560 5.639190 4.140380 1.342665 12 C 3.966743 2.904187 5.893053 2.415000 1.442322 13 C 3.993453 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437288 3.822757 15 C 3.753034 3.991197 5.464007 2.909153 5.033136 16 C 1.731274 4.206077 7.104555 2.956332 4.300913 17 C 1.711941 6.242776 9.474714 4.991710 5.951253 18 C 2.538429 6.274697 8.761432 4.098537 5.466553 19 C 8.171747 11.458917 12.310132 7.975752 9.425683 20 C 3.975516 7.546828 9.489570 4.772259 6.241989 21 C 4.688367 8.631360 10.858393 6.109057 7.265603 22 C 6.059777 9.846198 11.670447 6.985920 8.199890 23 C 6.749153 10.108029 11.258233 6.768438 8.245667 24 C 6.283959 9.206159 9.946392 5.593789 7.362378 25 C 4.971846 7.897054 8.990185 4.460577 6.311551 26 C 5.203828 2.363852 3.615359 2.349414 2.870363 27 C 6.352178 3.613594 2.343332 2.640059 3.661709 28 C 7.502888 4.066654 1.343935 4.021204 4.603288 29 C 7.740386 3.611749 2.347312 4.930555 4.930337 30 C 6.833078 2.344152 3.602620 4.780941 4.369530 31 C 5.530509 1.355880 4.054957 3.669173 3.336029 32 H 8.282762 6.174875 6.167445 4.913656 3.115106 33 H 6.210113 2.658160 5.889450 4.680865 2.125936 34 H 4.140286 4.753594 5.716972 0.972490 3.449376 35 H 2.844579 2.359426 6.089889 3.348574 4.011808 36 H 2.442511 7.132032 10.548233 6.048765 6.850960 37 H 4.410665 8.648162 11.383403 6.625767 7.510007 38 H 6.753318 10.704434 12.722760 8.012562 9.057670 39 H 7.106752 9.643685 9.790067 5.760517 7.680849 40 H 4.914960 7.284182 7.969035 3.583821 5.777602 41 H 6.501528 4.497581 2.583818 2.247904 3.930479 42 H 8.764331 4.498188 2.587387 5.970213 5.890142 43 H 7.268922 2.557516 4.499190 5.745015 5.021909 44 H 3.696916 2.323569 6.410422 3.345463 2.051493 45 H 3.624498 3.890425 6.706641 2.569671 2.057496 46 H 4.224039 4.805365 5.410003 2.566731 5.213233 47 H 3.538545 4.577030 6.401585 3.903017 5.931651 48 H 4.648384 3.725029 4.678877 3.271168 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849095 6.687453 0.000000 9 N 9.805648 12.011499 7.606904 0.000000 10 C 1.318912 1.355953 6.150980 10.861360 0.000000 11 C 2.201429 1.318532 5.760392 11.720693 2.082834 12 C 2.440058 3.587216 3.289141 9.910624 3.467768 13 C 3.199070 4.419377 2.954249 9.961461 4.224322 14 C 4.643874 5.818385 2.463370 10.008407 5.715312 15 C 5.691595 6.888968 3.133200 10.287430 6.727056 16 C 4.971029 6.463247 1.301479 8.865703 6.188447 17 C 6.461784 8.097045 2.300805 7.744423 7.714545 18 C 5.739177 7.616706 1.376340 6.843816 7.043575 19 C 8.880911 11.094800 6.465150 1.159381 9.991051 20 C 6.218582 8.288059 2.455724 5.377842 7.513932 21 C 7.225940 9.252766 3.729503 4.819497 8.479163 22 C 7.968901 10.078043 4.867718 3.501292 9.177945 23 C 7.829002 10.035700 5.070850 2.586439 9.009759 24 C 6.910306 9.155387 4.228683 3.501697 8.107724 25 C 6.046739 8.245187 2.849259 4.820761 7.315537 26 C 3.623572 4.165873 4.410380 11.311537 4.260260 27 C 4.003100 4.542520 5.168123 11.526017 4.471449 28 C 4.966000 4.962068 6.510774 12.850492 5.126902 29 C 5.553712 5.069190 7.179012 13.910119 5.576016 30 C 5.283281 4.724735 6.658578 13.741108 5.402089 31 C 4.369112 4.260256 5.336459 12.503948 4.764604 32 H 2.094475 2.144663 6.881646 10.889344 1.077422 33 H 3.224400 2.146904 6.089131 12.468687 3.140440 34 H 3.495039 5.414619 1.963204 8.144247 4.741848 35 H 5.064000 5.867489 3.314917 10.914581 6.006611 36 H 7.349215 8.954223 3.340512 7.705568 8.580439 37 H 7.620884 9.509378 4.075697 5.620147 8.854096 38 H 8.837919 10.897281 5.825664 3.482905 10.014770 39 H 7.088993 9.347645 4.861878 3.484182 8.220990 40 H 5.505661 7.691235 2.492032 5.632210 6.768689 41 H 3.955874 4.916844 4.920319 10.751167 4.542609 42 H 6.465164 5.755089 8.247498 14.918046 6.341982 43 H 6.038522 5.194166 7.413555 14.630726 6.060830 44 H 3.283484 3.900031 3.763820 10.634446 4.106971 45 H 2.617373 4.195218 2.695266 8.931392 3.813709 46 H 5.622697 7.073850 2.924829 9.532027 6.710784 47 H 6.652371 7.841617 3.442825 10.485879 7.718580 48 H 5.881054 6.795668 4.132948 11.228271 6.761998 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438667 1.547836 0.000000 14 C 4.696116 2.528953 1.560259 0.000000 15 C 5.866530 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892060 2.503900 1.499627 2.477757 17 C 7.054490 4.644418 4.772425 3.903910 4.683078 18 C 6.703012 4.263458 4.238715 3.656583 4.326146 19 C 10.730407 8.836398 8.881906 8.881640 9.192125 20 C 7.544246 5.242686 5.250231 4.912803 5.438278 21 C 8.530567 6.309409 6.508925 6.131035 6.725382 22 C 9.484753 7.380765 7.568029 7.321334 7.829575 23 C 9.563877 7.548889 7.585631 7.508457 7.869309 24 C 8.698698 6.687494 6.542264 6.558385 6.808815 25 C 7.652927 5.487308 5.288058 5.200211 5.508620 26 C 3.288795 2.527654 1.516856 2.516161 3.004354 27 C 4.020759 3.635617 2.525752 3.555135 3.568258 28 C 4.601434 4.770868 3.793463 4.696253 4.572382 29 C 4.613964 5.106090 4.334196 5.072475 5.081266 30 C 3.982185 4.384110 3.832060 4.406652 4.702476 31 C 3.266578 3.082079 2.546941 3.133901 3.707957 32 H 3.122998 4.453790 5.119492 6.636144 7.564190 33 H 1.077247 2.824507 3.701145 4.708880 5.897322 34 H 4.702456 2.635684 1.919556 2.480675 3.010682 35 H 4.635087 2.753795 2.157522 1.089632 2.153933 36 H 7.919312 5.584693 5.822193 4.936930 5.688737 37 H 8.706254 6.488306 6.815140 6.306692 7.009524 38 H 10.310783 8.253300 8.534862 8.253695 8.805593 39 H 9.002490 7.132153 6.871160 7.025583 7.144491 40 H 7.110874 4.981064 4.553570 4.566518 4.737034 41 H 4.528560 3.894212 2.722211 3.780573 3.654792 42 H 5.437347 6.153090 5.413544 6.115785 6.037555 43 H 4.438187 5.042313 4.676272 5.095198 5.453683 44 H 2.639858 1.086321 2.183122 2.664018 4.134652 45 H 3.272770 1.087361 2.157214 2.846158 4.212743 46 H 6.182677 4.174695 2.771824 2.157773 1.088349 47 H 6.752667 4.686301 3.498573 2.163572 1.088366 48 H 5.818018 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714121 3.015204 2.496379 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521117 4.938253 3.753424 2.446632 2.417638 25 C 4.140474 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192051 5.723103 10.259292 6.735349 27 C 4.828305 7.188274 6.530943 10.535850 7.363993 28 C 6.071713 8.467170 7.875499 11.878833 8.740179 29 C 6.522821 8.911509 8.508115 12.900160 9.518455 30 C 5.828942 8.134684 7.910537 12.683248 9.047370 31 C 4.499867 6.781644 6.560176 11.427212 7.714889 32 H 7.058364 8.499378 7.730642 10.101943 8.036107 33 H 5.474569 7.183814 7.018293 11.441206 8.011346 34 H 2.471888 4.215848 3.205210 7.089146 3.804147 35 H 2.117586 4.259725 4.326702 9.774261 5.691184 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825318 2.718733 2.721929 4.570632 2.155747 38 H 6.851519 5.050510 4.634701 2.667381 3.396670 39 H 6.157500 5.875939 4.619400 2.667713 3.397195 40 H 3.756135 4.032376 2.676903 4.580454 2.144324 41 H 4.848319 7.103300 6.269621 9.803114 6.921687 42 H 7.580030 9.971271 9.580134 13.922536 10.586929 43 H 6.474262 8.684000 8.601405 13.555832 9.809049 44 H 3.044827 4.662684 4.599758 9.536030 5.744234 45 H 2.631282 3.929396 3.454793 7.854730 4.314294 46 H 2.745179 4.782770 4.140806 8.473235 5.014668 47 H 2.699151 4.526641 4.395816 9.381831 5.560753 48 H 3.427842 5.713700 5.375106 10.150675 6.475189 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054215 9.000450 7.886266 6.675566 27 C 8.707201 9.619745 9.370686 8.140697 7.048274 28 C 10.084176 11.001249 10.734299 9.485977 8.414386 29 C 10.820556 11.834402 11.695288 10.506546 9.357649 30 C 10.279456 11.387148 11.408386 10.317624 9.086622 31 C 8.923400 10.050456 10.127067 9.085922 7.826817 32 H 8.962012 9.525633 9.241081 8.344311 7.703700 33 H 8.978466 10.028875 10.215394 9.381217 8.253447 34 H 5.150196 6.028443 5.845085 4.704523 3.519371 35 H 6.802329 8.064110 8.377913 7.511607 6.139755 36 H 2.910031 4.235248 5.267262 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287250 9.088109 8.706878 7.420468 6.425490 42 H 11.895138 12.900331 12.735465 11.527316 10.398113 43 H 10.990083 12.147994 12.254036 11.213258 9.952416 44 H 6.707648 7.877577 8.207103 7.446349 6.198495 45 H 5.309631 6.355445 6.568309 5.797352 4.631526 46 H 6.363208 7.338822 7.212744 6.061542 4.841844 47 H 6.749463 7.894724 8.044391 7.084382 5.783832 48 H 7.780935 8.868511 8.852841 7.736664 6.467114 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140930 5.140084 5.716500 6.264076 6.259482 33 H 3.391237 4.303561 4.732824 4.444695 3.555406 34 H 3.181807 3.591486 4.973155 5.854940 5.614967 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235030 8.256944 9.529095 9.938334 9.113070 37 H 8.325908 9.154336 10.513648 11.135361 10.472037 38 H 10.034672 10.647032 12.029435 12.830507 12.335105 39 H 8.102656 8.174854 9.471868 10.586609 10.537719 40 H 5.847105 6.099537 7.447744 8.446295 8.271488 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175523 5.236267 4.262829 45 H 3.443815 4.433349 5.668926 6.124805 5.451843 46 H 3.360047 3.611986 4.716923 5.485412 5.324404 47 H 3.996065 4.611343 5.522890 5.913114 5.448202 48 H 2.664160 3.039034 3.795498 4.215042 3.950005 31 32 33 34 35 31 C 0.000000 32 H 5.720893 0.000000 33 H 2.930166 4.152622 0.000000 34 H 4.416303 5.385355 5.244208 0.000000 35 H 2.803854 7.005375 4.399699 3.489751 0.000000 36 H 7.763252 9.346583 8.018275 5.252166 5.199631 37 H 9.097922 9.409956 9.050661 5.697548 6.828506 38 H 10.983882 10.346213 10.833132 7.058335 8.936541 39 H 9.378726 8.349579 9.753890 4.965051 8.038299 40 H 7.068432 7.169746 7.725635 2.692907 5.585120 41 H 3.358287 5.065704 5.002573 3.154105 4.414042 42 H 3.376724 6.948026 5.218424 6.904252 5.946839 43 H 2.129348 6.938471 3.783374 6.532513 4.530009 44 H 2.971432 5.153167 2.542280 3.533468 2.451454 45 H 4.131067 4.681275 3.705978 2.394653 3.255369 46 H 4.353233 7.438343 6.390460 2.554063 3.054014 47 H 4.500982 8.580163 6.691444 3.838822 2.508829 48 H 3.199627 7.596590 5.773607 3.653536 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264134 0.000000 38 H 4.686512 2.449511 0.000000 39 H 6.303707 4.943407 4.291270 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176554 8.845203 10.139100 7.350630 5.424778 42 H 10.993530 12.213380 13.901205 11.568682 9.467828 43 H 9.609602 11.098060 13.062253 11.487131 9.183540 44 H 5.522798 6.718524 8.684790 7.984315 5.778352 45 H 4.826131 5.501564 7.205776 6.319619 4.273371 46 H 5.800377 6.802819 8.359042 6.286936 3.970227 47 H 5.429792 6.937247 8.818650 7.498745 5.131881 48 H 6.718273 8.072714 9.857316 7.990386 5.624830 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245734 4.714975 0.000000 45 H 4.478128 7.181690 6.118546 1.767179 0.000000 46 H 3.372017 6.437120 6.187967 4.651476 4.331315 47 H 4.720723 6.816602 6.074783 4.767087 4.906084 48 H 3.316139 5.104185 4.705447 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974637058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5576130920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000037 -0.000015 0.000014 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2533 464. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2896. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000100 0.000005411 0.000002096 2 9 0.000002776 0.000004127 0.000001957 3 9 -0.000002583 -0.000002199 -0.000001126 4 8 -0.000000866 -0.000001300 -0.000000621 5 7 0.000004434 -0.000001101 0.000000124 6 7 0.000004513 -0.000003589 -0.000000663 7 7 0.000007049 -0.000003091 -0.000000242 8 7 -0.000001350 0.000001144 0.000000250 9 7 -0.000003548 -0.000007268 -0.000003198 10 6 0.000005933 -0.000004376 -0.000000866 11 6 0.000006085 -0.000000849 0.000000350 12 6 0.000002988 0.000000634 0.000000609 13 6 0.000000113 0.000000786 0.000000391 14 6 -0.000001037 0.000003015 0.000000939 15 6 -0.000003830 0.000003239 0.000000689 16 6 -0.000000908 0.000003133 0.000000989 17 6 -0.000000240 0.000003858 0.000001454 18 6 -0.000001110 0.000001558 0.000000514 19 6 -0.000003155 -0.000005701 -0.000002596 20 6 -0.000001615 -0.000000288 -0.000000335 21 6 -0.000000870 -0.000000096 -0.000000190 22 6 -0.000001417 -0.000001882 -0.000000874 23 6 -0.000002619 -0.000003887 -0.000001835 24 6 -0.000003330 -0.000004090 -0.000001997 25 6 -0.000002877 -0.000002293 -0.000001195 26 6 0.000000248 0.000000789 0.000000333 27 6 -0.000001170 -0.000000750 -0.000000438 28 6 -0.000001197 -0.000000623 -0.000000478 29 6 0.000000015 0.000001033 0.000000456 30 6 0.000001317 0.000002723 0.000001210 31 6 0.000001406 0.000002596 0.000001114 32 1 0.000006298 -0.000006419 -0.000001548 33 1 0.000006617 0.000000883 0.000001203 34 1 -0.000001312 -0.000001106 -0.000000619 35 1 -0.000000077 0.000004563 0.000001721 36 1 0.000000062 0.000004554 0.000001716 37 1 0.000000105 0.000001396 0.000000543 38 1 -0.000000824 -0.000001744 -0.000000774 39 1 -0.000004286 -0.000005653 -0.000002686 40 1 -0.000003378 -0.000002452 -0.000001396 41 1 -0.000002143 -0.000002107 -0.000001056 42 1 -0.000000083 0.000001121 0.000000403 43 1 0.000002377 0.000004057 0.000001846 44 1 0.000003956 0.000002264 0.000001408 45 1 0.000002984 -0.000000005 0.000000426 46 1 -0.000004801 0.000001722 0.000000013 47 1 -0.000004750 0.000004873 0.000001225 48 1 -0.000004000 0.000003392 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007268 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000044 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 19 111 DE= 5.32D-11 DEPred=-1.92D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00238 0.00284 0.00363 0.00693 Eigenvalues --- 0.00901 0.01146 0.01390 0.01691 0.01769 Eigenvalues --- 0.01805 0.01892 0.01968 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02240 0.02244 Eigenvalues --- 0.02253 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02308 0.02312 0.02321 0.02336 0.02565 Eigenvalues --- 0.02595 0.02701 0.03485 0.03915 0.04740 Eigenvalues --- 0.04842 0.04985 0.05453 0.05461 0.05600 Eigenvalues --- 0.05698 0.05936 0.06010 0.06529 0.06957 Eigenvalues --- 0.07583 0.08414 0.08455 0.09629 0.12795 Eigenvalues --- 0.14811 0.15550 0.15899 0.15909 0.15993 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16022 Eigenvalues --- 0.16033 0.16086 0.16185 0.16673 0.17223 Eigenvalues --- 0.19151 0.19587 0.21301 0.22053 0.22249 Eigenvalues --- 0.22905 0.22964 0.23185 0.23681 0.24098 Eigenvalues --- 0.24364 0.24651 0.24915 0.25000 0.25039 Eigenvalues --- 0.25335 0.25626 0.25859 0.26700 0.26854 Eigenvalues --- 0.29512 0.30055 0.30504 0.31090 0.32567 Eigenvalues --- 0.33768 0.34780 0.34965 0.34976 0.35058 Eigenvalues --- 0.35145 0.35250 0.35444 0.35854 0.35950 Eigenvalues --- 0.35987 0.36011 0.36052 0.36071 0.36183 Eigenvalues --- 0.36418 0.36495 0.36797 0.37477 0.38937 Eigenvalues --- 0.39438 0.40805 0.41882 0.42531 0.42966 Eigenvalues --- 0.43288 0.44008 0.46115 0.46225 0.47033 Eigenvalues --- 0.47175 0.47410 0.47626 0.48132 0.48371 Eigenvalues --- 0.48840 0.49652 0.50822 0.52304 0.53011 Eigenvalues --- 0.53540 0.53732 0.54667 0.55815 0.60388 Eigenvalues --- 0.63607 0.68837 1.29426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.11288490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12234574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 -0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 -0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13298 -0.00000 0.00000 0.00001 0.00001 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24162 0.00000 0.00000 0.00002 0.00002 1.24164 D6 -0.85337 0.00000 0.00000 0.00002 0.00002 -0.85335 D7 -2.93646 0.00000 0.00000 0.00002 0.00002 -2.93644 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D11 -3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 0.00000 0.00000 0.00000 0.00000 -3.07208 D13 0.08193 0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34926 -0.00000 0.00000 -0.00004 -0.00004 -1.34930 D15 2.79538 -0.00000 0.00000 -0.00004 -0.00004 2.79534 D16 0.74829 -0.00000 0.00000 -0.00004 -0.00004 0.74825 D17 1.70620 -0.00000 0.00000 -0.00004 -0.00004 1.70616 D18 -0.43235 -0.00000 0.00000 -0.00004 -0.00004 -0.43239 D19 -2.47944 -0.00000 0.00000 -0.00004 -0.00004 -2.47948 D20 -0.00284 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D21 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D24 0.00591 -0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D26 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D27 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D28 0.01059 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D29 -3.13852 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0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.894321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902433 8.102893 6.706431 2 9 0 -1.699287 11.030185 3.033303 3 9 0 2.320448 9.171559 -0.074977 4 8 0 1.177588 8.315620 4.491154 5 7 0 1.079823 11.286299 4.981162 6 7 0 2.364983 11.070304 5.328408 7 7 0 2.159982 13.023992 4.212442 8 7 0 -0.480228 7.326218 6.511740 9 7 0 3.576361 4.014566 12.029167 10 6 0 2.968584 12.139618 4.846992 11 6 0 0.978608 12.447411 4.314588 12 6 0 0.046872 10.313655 5.240525 13 6 0 0.063546 9.133613 4.239018 14 6 0 -1.257824 8.318817 4.395547 15 6 0 -1.261707 7.089064 3.486864 16 6 0 -1.427502 7.895025 5.824004 17 6 0 -2.170435 7.374861 8.072040 18 6 0 -0.877055 7.027936 7.795433 19 6 0 2.820367 4.524926 11.313507 20 6 0 0.069208 6.385527 8.712603 21 6 0 -0.208769 6.272153 10.078873 22 6 0 0.686830 5.661140 10.934426 23 6 0 1.889664 5.153214 10.432858 24 6 0 2.180744 5.263796 9.070526 25 6 0 1.275243 5.874547 8.223242 26 6 0 0.192236 9.629929 2.811446 27 6 0 1.221026 9.172607 1.994437 28 6 0 1.316982 9.629082 0.693066 29 6 0 0.422670 10.534026 0.153051 30 6 0 -0.605857 11.000338 0.960004 31 6 0 -0.699054 10.542213 2.258817 32 1 0 4.029054 12.289122 4.964850 33 1 0 0.039481 12.822850 3.943713 34 1 0 0.993770 7.855482 5.327946 35 1 0 -2.085065 8.974366 4.124944 36 1 0 -2.727309 7.232110 8.981718 37 1 0 -1.126469 6.675081 10.482846 38 1 0 0.465413 5.580129 11.988534 39 1 0 3.109652 4.870330 8.684116 40 1 0 1.494061 5.954965 7.169057 41 1 0 1.937974 8.466350 2.381140 42 1 0 0.532958 10.865622 -0.868453 43 1 0 -1.330837 11.713232 0.596383 44 1 0 -0.907608 10.831392 5.208775 45 1 0 0.198749 9.920699 6.242959 46 1 0 -0.410904 6.452190 3.721444 47 1 0 -2.176927 6.517083 3.627403 48 1 0 -1.196964 7.386876 2.441883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848553 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784173 0.000000 5 N 5.382284 3.403410 5.619236 3.012407 0.000000 6 N 6.200818 4.667698 5.727459 3.114351 1.348655 7 N 7.487673 4.501066 5.766190 4.817836 2.185693 8 N 2.551119 5.225418 7.391476 2.794644 4.523125 9 N 9.328490 12.568887 13.216740 9.004156 10.430013 10 C 7.363525 5.129262 5.784049 4.237599 2.076915 11 C 6.297478 3.289581 5.639151 4.140346 1.342665 12 C 3.966705 2.904189 5.893055 2.414998 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789368 2.437289 3.822759 15 C 3.753058 3.991194 5.464003 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242775 9.474706 4.991696 5.951222 18 C 2.538429 6.274707 8.761421 4.098530 5.466548 19 C 8.171747 11.458945 12.310105 7.975750 9.425722 20 C 3.975516 7.546845 9.489554 4.772253 6.241999 21 C 4.688369 8.631371 10.858369 6.109038 7.265589 22 C 6.059779 9.846214 11.670420 6.985904 8.199890 23 C 6.749153 10.108054 11.258209 6.768435 8.245699 24 C 6.283957 9.206190 9.946375 5.593801 7.362436 25 C 4.971843 7.897081 8.990172 4.460590 6.311603 26 C 5.203819 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613595 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740382 3.611749 2.347312 4.930554 4.930358 30 C 6.833071 2.344152 3.602620 4.780941 4.369554 31 C 5.530500 1.355880 4.054957 3.669173 3.336050 32 H 8.282701 6.174924 6.167527 4.913650 3.115106 33 H 6.210109 2.658159 5.889363 4.680822 2.125935 34 H 4.140270 4.753596 5.716967 0.972490 3.449371 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132029 10.548225 6.048750 6.850923 37 H 4.410670 8.648163 11.383377 6.625739 7.509965 38 H 6.753321 10.704447 12.722729 8.012541 9.057656 39 H 7.106749 9.643723 9.790053 5.760541 7.680933 40 H 4.914955 7.284215 7.969029 3.583855 5.777681 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890163 43 H 7.268916 2.557516 4.499190 5.745015 5.021936 44 H 3.696891 2.323564 6.410416 3.345464 2.051494 45 H 3.624439 3.890423 6.706648 2.569674 2.057494 46 H 4.224061 4.805362 5.409997 2.566735 5.213229 47 H 3.538583 4.577027 6.401581 3.903020 5.931652 48 H 4.648406 3.725024 4.678874 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849090 6.687459 0.000000 9 N 9.805664 12.011540 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861377 0.000000 11 C 2.201430 1.318532 5.760408 11.720748 2.082834 12 C 2.440057 3.587216 3.289164 9.910674 3.467768 13 C 3.199087 4.419367 2.954256 9.961473 4.224328 14 C 4.643882 5.818384 2.463368 10.008400 5.715317 15 C 5.691611 6.888961 3.133181 10.287389 6.727065 16 C 4.971011 6.463241 1.301480 8.865701 6.188432 17 C 6.461721 8.097018 2.300805 7.744424 7.714491 18 C 5.739143 7.616700 1.376340 6.843815 7.043546 19 C 8.880921 11.094835 6.465147 1.159381 9.991062 20 C 6.218561 8.288064 2.455724 5.377841 7.513914 21 C 7.225882 9.252747 3.729502 4.819497 8.479110 22 C 7.968857 10.078037 4.867716 3.501293 9.177904 23 C 7.829003 10.035726 5.070848 2.586439 9.009762 24 C 6.910350 9.155439 4.228681 3.501696 8.107766 25 C 6.046775 8.245232 2.849257 4.820761 7.315572 26 C 3.623618 4.165871 4.410382 11.311542 4.260293 27 C 4.003155 4.542505 5.168118 11.526005 4.471485 28 C 4.966066 4.962062 6.510769 12.850477 5.126955 29 C 5.553782 5.069205 7.179010 13.910114 5.576082 30 C 5.283345 4.724764 6.658581 13.741118 5.402153 31 C 4.369164 4.260278 5.336465 12.503963 4.764654 32 H 2.094474 2.144663 6.881635 10.889343 1.077422 33 H 3.224400 2.146904 6.089155 12.468759 3.140440 34 H 3.495039 5.414600 1.963201 8.144248 4.741837 35 H 5.064011 5.867499 3.314919 10.914582 6.006625 36 H 7.349139 8.954190 3.340512 7.705569 8.580373 37 H 7.620791 9.509332 4.075695 5.620148 8.854009 38 H 8.837854 10.897260 5.825662 3.482906 10.014708 39 H 7.089075 9.347724 4.861876 3.484181 8.221068 40 H 5.505741 7.691305 2.492031 5.632210 6.768762 41 H 3.955920 4.916813 4.920311 10.751145 4.542629 42 H 6.465237 5.755107 8.247495 14.918038 6.342054 43 H 6.038584 5.194208 7.413560 14.630742 6.060900 44 H 3.283480 3.900037 3.763856 10.634512 4.106971 45 H 2.617358 4.195219 2.695289 8.931454 3.813701 46 H 5.622709 7.073833 2.924805 9.531975 6.710785 47 H 6.652381 7.841614 3.442802 10.485826 7.718586 48 H 5.881083 6.795663 4.132932 11.228229 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054480 4.644398 4.772415 3.903911 4.683087 18 C 6.703020 4.263466 4.238714 3.656581 4.326137 19 C 10.730457 8.836445 8.881917 8.881634 9.192087 20 C 7.544268 5.242710 5.250236 4.912799 5.438257 21 C 8.530572 6.309414 6.508919 6.131032 6.725370 22 C 9.484770 7.380782 7.568028 7.321330 7.829555 23 C 9.563920 7.548930 7.585640 7.508452 7.869274 24 C 8.698759 6.687555 6.542285 6.558379 6.808770 25 C 7.652981 5.487365 5.288078 5.200205 5.508579 26 C 3.288773 2.527655 1.516856 2.516161 3.004352 27 C 4.020723 3.635618 2.525752 3.555135 3.568256 28 C 4.601402 4.770870 3.793463 4.696252 4.572377 29 C 4.613947 5.106093 4.334196 5.072473 5.081260 30 C 3.982183 4.384113 3.832061 4.406650 4.702470 31 C 3.266577 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701115 4.708870 5.897296 34 H 4.702439 2.635692 1.919558 2.480670 3.010674 35 H 4.635094 2.753792 2.157521 1.089632 2.153933 36 H 7.919298 5.584669 5.822181 4.936931 5.688750 37 H 8.706236 6.488287 6.815123 6.306689 7.009524 38 H 10.310789 8.253306 8.534855 8.253691 8.805579 39 H 9.002571 7.132231 6.871189 7.025577 7.144437 40 H 7.110945 4.981141 4.553604 4.566511 4.736980 41 H 4.528516 3.894212 2.722211 3.780572 3.654792 42 H 5.437332 6.153094 5.413544 6.115783 6.037549 43 H 4.438198 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272777 1.087361 2.157213 2.846149 4.212736 46 H 6.182657 4.174695 2.771825 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818002 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192044 5.723101 10.259297 6.735350 27 C 4.828302 7.188266 6.530935 10.535839 7.363984 28 C 6.071710 8.467163 7.875492 11.878819 8.740169 29 C 6.522819 8.911505 8.508111 12.900156 9.518451 30 C 5.828942 8.134681 7.910538 12.683256 9.047374 31 C 4.499867 6.781640 6.560179 11.427225 7.714896 32 H 7.058345 8.499309 7.730600 10.101936 8.036073 33 H 5.474577 7.183828 7.018320 11.441273 8.011387 34 H 2.471881 4.215833 3.205201 7.089146 3.804141 35 H 2.117586 4.259727 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825318 2.718739 2.721930 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848314 7.103290 6.269609 9.803093 6.921672 42 H 7.580028 9.971267 9.580130 13.922529 10.586923 43 H 6.474262 8.683999 8.601409 13.555847 9.809057 44 H 3.044840 4.662684 4.599784 9.536092 5.744275 45 H 2.631268 3.929359 3.454795 7.854789 4.314321 46 H 2.745178 4.782778 4.140793 8.473185 5.014640 47 H 2.699151 4.526658 4.395806 9.381782 5.560727 48 H 3.427843 5.713708 5.375098 10.150637 6.475170 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054210 9.000453 7.886277 6.675578 27 C 8.707184 9.619728 9.370675 8.140694 7.048273 28 C 10.084159 11.001232 10.734286 9.485971 8.414382 29 C 10.820547 11.834392 11.695283 10.506547 9.357650 30 C 10.279454 11.387149 11.408393 10.317636 9.086633 31 C 8.923400 10.050460 10.127079 9.085940 7.826834 32 H 8.961936 9.525567 9.241065 8.344341 7.703724 33 H 8.978499 10.028918 10.215453 9.381285 8.253508 34 H 5.150179 6.028429 5.845084 4.704535 3.519385 35 H 6.802332 8.064113 8.377915 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088084 8.706858 7.420457 6.425482 42 H 11.895128 12.900320 12.735458 11.527314 10.398112 43 H 10.990086 12.148001 12.254048 11.213275 9.952431 44 H 6.707674 7.877615 8.207160 7.446420 6.198562 45 H 5.309633 6.355464 6.568361 5.797430 4.631599 46 H 6.363189 7.338793 7.212699 6.061485 4.841792 47 H 6.749452 7.894703 8.044347 7.084322 5.783776 48 H 7.780923 8.868491 8.852808 7.736620 6.467075 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140975 5.140140 5.716579 6.264166 6.259564 33 H 3.391181 4.303487 4.732744 4.444623 3.555352 34 H 3.181806 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256935 9.529088 9.938329 9.113067 37 H 8.325893 9.154313 10.513627 11.135347 10.472029 38 H 10.034663 10.647010 12.029413 12.830494 12.335102 39 H 8.102675 8.174858 9.471867 10.586614 10.537737 40 H 5.847126 6.099546 7.447748 8.446302 8.271504 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433355 5.668932 6.124810 5.451846 46 H 3.360044 3.611983 4.716917 5.485404 5.324397 47 H 3.996064 4.611341 5.522886 5.913108 5.448196 48 H 2.664158 3.039032 3.795494 4.215035 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720954 0.000000 33 H 2.930122 4.152623 0.000000 34 H 4.416303 5.385345 5.244188 0.000000 35 H 2.803854 7.005390 4.399700 3.489748 0.000000 36 H 7.763247 9.346499 8.018291 5.252150 5.199634 37 H 9.097914 9.409843 9.050677 5.697521 6.828509 38 H 10.983882 10.346123 10.833169 7.058316 8.936545 39 H 9.378751 8.349653 9.753970 4.965074 8.038299 40 H 7.068455 7.169816 7.725703 2.692944 5.585118 41 H 3.358287 5.065743 5.002499 3.154100 4.414043 42 H 3.376724 6.948126 5.218352 6.904249 5.946839 43 H 2.129348 6.938558 3.783337 6.532513 4.530009 44 H 2.971426 5.153165 2.542295 3.533480 2.451457 45 H 4.131068 4.681263 3.705992 2.394666 3.255355 46 H 4.353229 7.438350 6.390427 2.554053 3.054014 47 H 4.500978 8.580174 6.691428 3.838813 2.508829 48 H 3.199621 7.596620 5.773569 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845174 10.139070 7.350625 5.424783 42 H 10.993526 12.213366 13.901191 11.568684 9.467832 43 H 9.609601 11.098057 13.062258 11.487153 9.183558 44 H 5.522793 6.718530 8.684819 7.984399 5.778431 45 H 4.826088 5.501534 7.205782 6.319718 4.273469 46 H 5.800387 6.802813 8.359019 6.286867 3.970158 47 H 5.429814 6.937256 8.818637 7.498670 5.131807 48 H 6.718285 8.072714 9.857301 7.990333 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372015 6.437112 6.187960 4.651482 4.331313 47 H 4.720723 6.816596 6.074776 4.767092 4.906075 48 H 3.316141 5.104177 4.705438 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971079221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572573120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000029 0.000019 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1709 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000147 0.000005355 0.000002064 2 9 0.000002753 0.000004187 0.000001965 3 9 -0.000002626 -0.000002177 -0.000001119 4 8 -0.000001024 -0.000001223 -0.000000643 5 7 0.000004870 -0.000001138 0.000000193 6 7 0.000004553 -0.000003558 -0.000000846 7 7 0.000006888 -0.000002800 -0.000000076 8 7 -0.000001334 0.000001229 0.000000195 9 7 -0.000003580 -0.000007185 -0.000003214 10 6 0.000005839 -0.000004811 -0.000000875 11 6 0.000006133 -0.000000667 0.000000369 12 6 0.000002944 0.000000492 0.000000630 13 6 0.000000287 0.000000492 0.000000366 14 6 -0.000001062 0.000003098 0.000001092 15 6 -0.000003861 0.000003279 0.000000756 16 6 -0.000000938 0.000002990 0.000001052 17 6 -0.000000424 0.000003801 0.000001318 18 6 -0.000001125 0.000001633 0.000000492 19 6 -0.000003227 -0.000005705 -0.000002652 20 6 -0.000001561 -0.000000313 -0.000000273 21 6 -0.000000932 -0.000000134 -0.000000074 22 6 -0.000001350 -0.000001924 -0.000000950 23 6 -0.000002528 -0.000003924 -0.000001868 24 6 -0.000003328 -0.000004089 -0.000001848 25 6 -0.000002694 -0.000002339 -0.000001246 26 6 0.000000332 0.000000795 0.000000409 27 6 -0.000001018 -0.000000820 -0.000000586 28 6 -0.000001172 -0.000000677 -0.000000356 29 6 0.000000025 0.000001072 0.000000426 30 6 0.000001421 0.000002741 0.000001035 31 6 0.000001187 0.000002754 0.000001120 32 1 0.000006328 -0.000006370 -0.000001617 33 1 0.000006537 0.000000878 0.000001225 34 1 -0.000001268 -0.000001137 -0.000000553 35 1 -0.000000112 0.000004601 0.000001693 36 1 0.000000075 0.000004587 0.000001745 37 1 0.000000082 0.000001379 0.000000537 38 1 -0.000000856 -0.000001753 -0.000000759 39 1 -0.000004313 -0.000005588 -0.000002693 40 1 -0.000003378 -0.000002412 -0.000001385 41 1 -0.000002204 -0.000002083 -0.000001088 42 1 -0.000000098 0.000001126 0.000000418 43 1 0.000002393 0.000004049 0.000001877 44 1 0.000003773 0.000002260 0.000001323 45 1 0.000002984 0.000000061 0.000000470 46 1 -0.000004772 0.000001709 0.000000028 47 1 -0.000004749 0.000004842 0.000001204 48 1 -0.000004015 0.000003417 0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007185 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000071 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 19 112 DE= -1.64D-11 DEPred=-2.89D-11 R= 5.66D-01 Trust test= 5.66D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00119 0.00240 0.00321 0.00382 0.00699 Eigenvalues --- 0.00900 0.01161 0.01399 0.01692 0.01770 Eigenvalues --- 0.01813 0.01902 0.01977 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02246 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02308 0.02312 0.02322 0.02341 0.02583 Eigenvalues --- 0.02599 0.02714 0.03483 0.03942 0.04739 Eigenvalues --- 0.04848 0.05002 0.05455 0.05471 0.05601 Eigenvalues --- 0.05698 0.05978 0.06078 0.06517 0.07094 Eigenvalues --- 0.07596 0.08419 0.08476 0.09646 0.12801 Eigenvalues --- 0.14826 0.15602 0.15898 0.15912 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16022 Eigenvalues --- 0.16034 0.16088 0.16187 0.16680 0.17213 Eigenvalues --- 0.19158 0.19619 0.21391 0.22054 0.22271 Eigenvalues --- 0.22931 0.22961 0.23209 0.23678 0.24095 Eigenvalues --- 0.24406 0.24668 0.24915 0.25001 0.25044 Eigenvalues --- 0.25339 0.25629 0.25859 0.26731 0.26858 Eigenvalues --- 0.29548 0.30050 0.30556 0.31145 0.32645 Eigenvalues --- 0.33778 0.34786 0.34969 0.34994 0.35058 Eigenvalues --- 0.35147 0.35243 0.35452 0.35855 0.35950 Eigenvalues --- 0.35988 0.36010 0.36048 0.36069 0.36200 Eigenvalues --- 0.36419 0.36496 0.36794 0.37463 0.38948 Eigenvalues --- 0.39479 0.40797 0.41927 0.42531 0.42978 Eigenvalues --- 0.43326 0.44087 0.46109 0.46208 0.47062 Eigenvalues --- 0.47183 0.47402 0.47632 0.48128 0.48371 Eigenvalues --- 0.48842 0.49731 0.50853 0.52339 0.53198 Eigenvalues --- 0.53627 0.53904 0.54666 0.55868 0.60404 Eigenvalues --- 0.63647 0.68823 1.29447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.07262445D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40690 0.59310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 -0.00000 0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60856 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.621105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902445 8.102866 6.706420 2 9 0 -1.699273 11.030198 3.033321 3 9 0 2.320432 9.171557 -0.074989 4 8 0 1.177584 8.315599 4.491142 5 7 0 1.079839 11.286285 4.981158 6 7 0 2.365007 11.070277 5.328365 7 7 0 2.159987 13.023987 4.212442 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576366 4.014607 12.029188 10 6 0 2.968602 12.139596 4.846953 11 6 0 0.978612 12.447411 4.314608 12 6 0 0.046890 10.313641 5.240529 13 6 0 0.063548 9.133603 4.239016 14 6 0 -1.257827 8.318819 4.395547 15 6 0 -1.261724 7.089070 3.486858 16 6 0 -1.427505 7.895020 5.824002 17 6 0 -2.170448 7.374835 8.072030 18 6 0 -0.877061 7.027926 7.795430 19 6 0 2.820370 4.524958 11.313524 20 6 0 0.069203 6.385526 8.712605 21 6 0 -0.208791 6.272125 10.078869 22 6 0 0.686811 5.661122 10.934426 23 6 0 1.889665 5.153234 10.432869 24 6 0 2.180762 5.263843 9.070544 25 6 0 1.275259 5.874583 8.223255 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221019 9.172601 1.994430 28 6 0 1.316974 9.629084 0.693062 29 6 0 0.422668 10.534039 0.153056 30 6 0 -0.605851 11.000355 0.960017 31 6 0 -0.699048 10.542222 2.258827 32 1 0 4.029075 12.289092 4.964786 33 1 0 0.039478 12.822861 3.943765 34 1 0 0.993770 7.855466 5.327938 35 1 0 -2.085064 8.974376 4.124950 36 1 0 -2.727326 7.232074 8.981704 37 1 0 -1.126508 6.675023 10.482834 38 1 0 0.465379 5.580090 11.988530 39 1 0 3.109686 4.870406 8.684141 40 1 0 1.494091 5.955022 7.169074 41 1 0 1.937963 8.466335 2.381126 42 1 0 0.532955 10.865641 -0.868446 43 1 0 -1.330827 11.713258 0.596403 44 1 0 -0.907590 10.831381 5.208792 45 1 0 0.198776 9.920681 6.242960 46 1 0 -0.410924 6.452188 3.721431 47 1 0 -2.176947 6.517095 3.627398 48 1 0 -1.196984 7.386887 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647510 4.215518 4.784173 0.000000 5 N 5.382311 3.403397 5.619231 3.012414 0.000000 6 N 6.200856 4.667677 5.727421 3.114348 1.348655 7 N 7.487695 4.501046 5.766197 4.817853 2.185693 8 N 2.551119 5.225411 7.391480 2.794644 4.523119 9 N 9.328490 12.568871 13.216755 9.004156 10.429990 10 C 7.363558 5.129238 5.784020 4.237605 2.076915 11 C 6.297494 3.289568 5.639172 4.140364 1.342665 12 C 3.966729 2.904188 5.893054 2.414999 1.442322 13 C 3.993447 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437289 3.822758 15 C 3.753043 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206079 7.104553 2.956330 4.300911 17 C 1.711941 6.242778 9.474710 4.991704 5.951243 18 C 2.538429 6.274703 8.761427 4.098535 5.466553 19 C 8.171747 11.458931 12.310119 7.975751 9.425702 20 C 3.975516 7.546837 9.489562 4.772257 6.241996 21 C 4.688368 8.631370 10.858384 6.109052 7.265606 22 C 6.059778 9.846209 11.670436 6.985916 8.199898 23 C 6.749154 10.108041 11.258222 6.768437 8.245683 24 C 6.283958 9.206171 9.946381 5.593792 7.362399 25 C 4.971845 7.897064 8.990176 4.460579 6.311569 26 C 5.203825 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603293 29 C 7.740385 3.611749 2.347312 4.930554 4.930346 30 C 6.833076 2.344152 3.602621 4.780941 4.369540 31 C 5.530507 1.355880 4.054957 3.669173 3.336038 32 H 8.282738 6.174896 6.167480 4.913653 3.115106 33 H 6.210115 2.658159 5.889410 4.680846 2.125935 34 H 4.140279 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348575 4.011811 36 H 2.442511 7.132033 10.548229 6.048760 6.850949 37 H 4.410668 8.648170 11.383395 6.625760 7.510003 38 H 6.753320 10.704446 12.722749 8.012557 9.057675 39 H 7.106751 9.643697 9.790055 5.760522 7.680877 40 H 4.914958 7.284191 7.969027 3.583828 5.777625 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764330 4.498189 2.587387 5.970213 5.890151 43 H 7.268921 2.557516 4.499190 5.745015 5.021921 44 H 3.696909 2.323567 6.410419 3.345464 2.051494 45 H 3.624475 3.890424 6.706645 2.569672 2.057496 46 H 4.224047 4.805363 5.409998 2.566733 5.213231 47 H 3.538558 4.577029 6.401582 3.903018 5.931652 48 H 4.648392 3.725025 4.678876 3.271172 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805656 12.011519 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861369 0.000000 11 C 2.201430 1.318532 5.760399 11.720719 2.082834 12 C 2.440058 3.587216 3.289151 9.910648 3.467768 13 C 3.199078 4.419372 2.954252 9.961466 4.224324 14 C 4.643878 5.818384 2.463369 10.008404 5.715313 15 C 5.691602 6.888964 3.133192 10.287412 6.727059 16 C 4.971022 6.463244 1.301480 8.865702 6.188441 17 C 6.461760 8.097037 2.300805 7.744424 7.714525 18 C 5.739164 7.616706 1.376340 6.843816 7.043565 19 C 8.880917 11.094817 6.465149 1.159381 9.991057 20 C 6.218575 8.288064 2.455724 5.377842 7.513926 21 C 7.225924 9.252768 3.729503 4.819497 8.479150 22 C 7.968890 10.078050 4.867718 3.501293 9.177937 23 C 7.829004 10.035714 5.070850 2.586439 9.009763 24 C 6.910320 9.155404 4.228682 3.501696 8.107737 25 C 6.046749 8.245201 2.849258 4.820761 7.315546 26 C 3.623592 4.165871 4.410380 11.311539 4.260274 27 C 4.003124 4.542512 5.168120 11.526011 4.471464 28 C 4.966029 4.962064 6.510771 12.850485 5.126925 29 C 5.553743 5.069195 7.179011 13.910116 5.576044 30 C 5.283309 4.724746 6.658580 13.741113 5.402116 31 C 4.369135 4.260264 5.336462 12.503955 4.764625 32 H 2.094474 2.144663 6.881641 10.889345 1.077422 33 H 3.224400 2.146904 6.089142 12.468721 3.140440 34 H 3.495039 5.414610 1.963202 8.144247 4.741843 35 H 5.064004 5.867492 3.314918 10.914581 6.006617 36 H 7.349186 8.954214 3.340512 7.705569 8.580415 37 H 7.620858 9.509375 4.075697 5.620147 8.854074 38 H 8.837903 10.897286 5.825664 3.482906 10.014757 39 H 7.089018 9.347669 4.861876 3.484182 8.221012 40 H 5.505682 7.691252 2.492030 5.632210 6.768706 41 H 3.955894 4.916829 4.920315 10.751157 4.542617 42 H 6.465196 5.755095 8.247496 14.918042 6.342013 43 H 6.038549 5.194183 7.413558 14.630733 6.060860 44 H 3.283483 3.900033 3.763836 10.634476 4.106971 45 H 2.617367 4.195219 2.695276 8.931421 3.813706 46 H 5.622702 7.073841 2.924820 9.532005 6.710783 47 H 6.652376 7.841615 3.442815 10.485855 7.718582 48 H 5.881067 6.795665 4.132942 11.228253 6.762007 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054490 4.644412 4.772421 3.903910 4.683081 18 C 6.703018 4.263464 4.238715 3.656582 4.326141 19 C 10.730431 8.836420 8.881911 8.881637 9.192109 20 C 7.544259 5.242699 5.250234 4.912801 5.438269 21 C 8.530579 6.309418 6.508926 6.131034 6.725375 22 C 9.484769 7.380779 7.568032 7.321333 7.829565 23 C 9.563898 7.548909 7.585636 7.508455 7.869294 24 C 8.698720 6.687517 6.542271 6.558382 6.808797 25 C 7.652946 5.487329 5.288064 5.200208 5.508603 26 C 3.288784 2.527655 1.516856 2.516161 3.004353 27 C 4.020742 3.635617 2.525752 3.555135 3.568257 28 C 4.601418 4.770869 3.793463 4.696252 4.572379 29 C 4.613955 5.106091 4.334196 5.072474 5.081262 30 C 3.982183 4.384111 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564196 33 H 1.077247 2.824507 3.701132 4.708875 5.897309 34 H 4.702448 2.635687 1.919557 2.480673 3.010679 35 H 4.635089 2.753793 2.157521 1.089632 2.153933 36 H 7.919311 5.584686 5.822189 4.936930 5.688741 37 H 8.706262 6.488310 6.815139 6.306693 7.009522 38 H 10.310799 8.253312 8.534864 8.253694 8.805585 39 H 9.002516 7.132180 6.871168 7.025579 7.144470 40 H 7.110893 4.981088 4.553579 4.566513 4.737014 41 H 4.528540 3.894212 2.722211 3.780572 3.654791 42 H 5.437339 6.153092 5.413544 6.115784 6.037552 43 H 4.438191 5.042315 4.676273 5.095198 5.453680 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182667 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763927 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828303 7.188271 6.530940 10.535845 7.363989 28 C 6.071712 8.467167 7.875496 11.878826 8.740175 29 C 6.522820 8.911508 8.508114 12.900158 9.518454 30 C 5.828942 8.134684 7.910538 12.683252 9.047373 31 C 4.499867 6.781644 6.560179 11.427218 7.714893 32 H 7.058356 8.499351 7.730626 10.101942 8.036095 33 H 5.474573 7.183825 7.018307 11.441237 8.011367 34 H 2.471885 4.215842 3.205206 7.089146 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756133 4.032375 2.676903 4.580454 2.144324 41 H 4.848316 7.103295 6.269615 9.803104 6.921680 42 H 7.580029 9.971270 9.580133 13.922533 10.586926 43 H 6.474262 8.684001 8.601408 13.555839 9.809054 44 H 3.044834 4.662688 4.599772 9.536059 5.744254 45 H 2.631277 3.929383 3.454797 7.854757 4.314308 46 H 2.745179 4.782773 4.140801 8.473214 5.014657 47 H 2.699150 4.526645 4.395810 9.381808 5.560740 48 H 3.427842 5.713702 5.375103 10.150659 6.475181 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054215 9.000452 7.886268 6.675569 27 C 8.707196 9.619740 9.370681 8.140693 7.048271 28 C 10.084171 11.001243 10.734293 9.485972 8.414381 29 C 10.820555 11.834400 11.695286 10.506543 9.357646 30 C 10.279459 11.387152 11.408390 10.317627 9.086624 31 C 8.923404 10.050461 10.127073 9.085928 7.826822 32 H 8.961989 9.525614 9.241076 8.344318 7.703704 33 H 8.978490 10.028903 10.215422 9.381243 8.253469 34 H 5.150191 6.028439 5.845085 4.704526 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910033 4.235250 5.267263 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287241 9.088100 8.706868 7.420460 6.425483 42 H 11.895136 12.900328 12.735461 11.527312 10.398110 43 H 10.990089 12.148001 12.254042 11.213263 9.952421 44 H 6.707667 7.877600 8.207130 7.446377 6.198521 45 H 5.309640 6.355460 6.568333 5.797383 4.631554 46 H 6.363199 7.338808 7.212725 6.061519 4.841824 47 H 6.749454 7.894711 8.044370 7.084357 5.783809 48 H 7.780929 8.868502 8.852827 7.736647 6.467099 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140949 5.140108 5.716534 6.264114 6.259518 33 H 3.391211 4.303527 4.732788 4.444661 3.555381 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529092 9.938333 9.113071 37 H 8.325907 9.154331 10.513644 11.135361 10.472040 38 H 10.034672 10.647026 12.029429 12.830506 12.335109 39 H 8.102660 8.174851 9.471862 10.586606 10.537722 40 H 5.847108 6.099535 7.447740 8.446293 8.271489 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360044 3.611983 4.716918 5.485406 5.324399 47 H 3.996064 4.611342 5.522887 5.913111 5.448200 48 H 2.664159 3.039033 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720919 0.000000 33 H 2.930145 4.152623 0.000000 34 H 4.416303 5.385350 5.244198 0.000000 35 H 2.803854 7.005381 4.399699 3.489750 0.000000 36 H 7.763251 9.346551 8.018287 5.252159 5.199632 37 H 9.097925 9.409924 9.050683 5.697541 6.828510 38 H 10.983887 10.346188 10.833161 7.058330 8.936545 39 H 9.378733 8.349598 9.753917 4.965057 8.038297 40 H 7.068437 7.169761 7.725654 2.692916 5.585118 41 H 3.358287 5.065721 5.002540 3.154103 4.414042 42 H 3.376724 6.948069 5.218391 6.904250 5.946839 43 H 2.129348 6.938509 3.783356 6.532513 4.530010 44 H 2.971430 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705985 2.394659 3.255363 46 H 4.353230 7.438345 6.390444 2.554060 3.054014 47 H 4.500980 8.580167 6.691436 3.838818 2.508830 48 H 3.199624 7.596603 5.773588 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264137 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176549 8.845194 10.139089 7.350623 5.424774 42 H 10.993529 12.213379 13.901203 11.568678 9.467824 43 H 9.609604 11.098066 13.062261 11.487136 9.183543 44 H 5.522800 6.718539 8.684812 7.984346 5.778379 45 H 4.826116 5.501564 7.205788 6.319655 4.273404 46 H 5.800380 6.802814 8.359030 6.286909 3.970202 47 H 5.429798 6.937245 8.818639 7.498716 5.131854 48 H 6.718277 8.072713 9.857309 7.990365 5.624812 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372014 6.437114 6.187962 4.651479 4.331315 47 H 4.720722 6.816599 6.074780 4.767089 4.906080 48 H 3.316141 5.104180 4.705442 4.427652 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972419592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573913458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000010 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3141 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2575 503. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000098 0.000005420 0.000002053 2 9 0.000002828 0.000004135 0.000001909 3 9 -0.000002489 -0.000002231 -0.000001215 4 8 -0.000001035 -0.000001271 -0.000000571 5 7 0.000004332 -0.000001302 0.000000181 6 7 0.000004290 -0.000003515 -0.000000721 7 7 0.000007222 -0.000002933 -0.000000152 8 7 -0.000001444 0.000001198 0.000000244 9 7 -0.000003530 -0.000007262 -0.000003172 10 6 0.000005998 -0.000004313 -0.000001019 11 6 0.000006240 -0.000001003 0.000000528 12 6 0.000003048 0.000000557 0.000000596 13 6 0.000000237 0.000000906 0.000000255 14 6 -0.000001038 0.000003056 0.000001010 15 6 -0.000003849 0.000003263 0.000000728 16 6 -0.000000876 0.000002985 0.000001001 17 6 -0.000000233 0.000003795 0.000001413 18 6 -0.000001108 0.000001569 0.000000507 19 6 -0.000003250 -0.000005653 -0.000002694 20 6 -0.000001610 -0.000000266 -0.000000357 21 6 -0.000000844 -0.000000131 -0.000000133 22 6 -0.000001313 -0.000001914 -0.000000916 23 6 -0.000002642 -0.000003899 -0.000001738 24 6 -0.000003355 -0.000004108 -0.000001938 25 6 -0.000002825 -0.000002304 -0.000001249 26 6 0.000000093 0.000000938 0.000000309 27 6 -0.000001241 -0.000000727 -0.000000349 28 6 -0.000001286 -0.000000568 -0.000000427 29 6 0.000000014 0.000001080 0.000000397 30 6 0.000001347 0.000002663 0.000001304 31 6 0.000001554 0.000002435 0.000001150 32 1 0.000006275 -0.000006389 -0.000001576 33 1 0.000006558 0.000000875 0.000001190 34 1 -0.000001241 -0.000001142 -0.000000602 35 1 -0.000000082 0.000004543 0.000001729 36 1 0.000000076 0.000004577 0.000001746 37 1 0.000000076 0.000001435 0.000000550 38 1 -0.000000831 -0.000001725 -0.000000801 39 1 -0.000004289 -0.000005645 -0.000002708 40 1 -0.000003388 -0.000002448 -0.000001372 41 1 -0.000002129 -0.000002115 -0.000001078 42 1 -0.000000089 0.000001116 0.000000412 43 1 0.000002365 0.000004068 0.000001833 44 1 0.000003946 0.000002224 0.000001371 45 1 0.000002986 0.000000077 0.000000380 46 1 -0.000004813 0.000001721 0.000000012 47 1 -0.000004745 0.000004843 0.000001202 48 1 -0.000004008 0.000003386 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007262 RMS 0.000002682 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 0.000000039 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 19 113 DE= -5.09D-11 DEPred=-4.62D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00203 0.00240 0.00287 0.00357 0.00695 Eigenvalues --- 0.00901 0.01150 0.01388 0.01692 0.01762 Eigenvalues --- 0.01803 0.01890 0.01969 0.02113 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02240 0.02244 Eigenvalues --- 0.02253 0.02258 0.02275 0.02282 0.02293 Eigenvalues --- 0.02307 0.02312 0.02321 0.02338 0.02559 Eigenvalues --- 0.02594 0.02696 0.03483 0.03917 0.04742 Eigenvalues --- 0.04827 0.04987 0.05451 0.05458 0.05597 Eigenvalues --- 0.05697 0.05940 0.06025 0.06532 0.06919 Eigenvalues --- 0.07572 0.08425 0.08495 0.09627 0.12792 Eigenvalues --- 0.14798 0.15513 0.15899 0.15910 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16024 Eigenvalues --- 0.16033 0.16087 0.16185 0.16668 0.17231 Eigenvalues --- 0.19147 0.19584 0.21347 0.22053 0.22226 Eigenvalues --- 0.22873 0.22963 0.23206 0.23680 0.24091 Eigenvalues --- 0.24378 0.24651 0.24913 0.25000 0.25045 Eigenvalues --- 0.25351 0.25625 0.25866 0.26675 0.26864 Eigenvalues --- 0.29463 0.30068 0.30477 0.31094 0.32535 Eigenvalues --- 0.33769 0.34787 0.34959 0.34973 0.35058 Eigenvalues --- 0.35115 0.35233 0.35437 0.35854 0.35949 Eigenvalues --- 0.35985 0.36009 0.36048 0.36072 0.36185 Eigenvalues --- 0.36419 0.36495 0.36786 0.37432 0.38931 Eigenvalues --- 0.39420 0.40749 0.41904 0.42521 0.42962 Eigenvalues --- 0.43253 0.44013 0.46119 0.46222 0.47028 Eigenvalues --- 0.47140 0.47387 0.47626 0.48121 0.48377 Eigenvalues --- 0.48845 0.49606 0.50820 0.52357 0.53097 Eigenvalues --- 0.53576 0.53761 0.54690 0.55795 0.60376 Eigenvalues --- 0.63612 0.68811 1.29432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.59705255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68675 0.31325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 0.00000 -0.00000 2.56224 R4 2.53967 0.00000 -0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 -0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 -0.00000 0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 -0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 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-0.00000 -3.14062 D97 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D98 -3.13371 0.00000 0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 -0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 -0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 0.00000 0.00000 -0.00458 D118 3.13410 0.00000 -0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 -0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 -0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.514319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102873 6.706422 2 9 0 -1.699276 11.030193 3.033317 3 9 0 2.320439 9.171562 -0.074985 4 8 0 1.177585 8.315603 4.491145 5 7 0 1.079833 11.286287 4.981160 6 7 0 2.365000 11.070283 5.328374 7 7 0 2.159981 13.023991 4.212446 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576364 4.014598 12.029183 10 6 0 2.968594 12.139603 4.846963 11 6 0 0.978607 12.447412 4.314608 12 6 0 0.046885 10.313642 5.240529 13 6 0 0.063548 9.133604 4.239016 14 6 0 -1.257826 8.318816 4.395545 15 6 0 -1.261718 7.089066 3.486858 16 6 0 -1.427504 7.895019 5.824001 17 6 0 -2.170444 7.374843 8.072032 18 6 0 -0.877059 7.027928 7.795430 19 6 0 2.820369 4.524950 11.313520 20 6 0 0.069205 6.385526 8.712603 21 6 0 -0.208781 6.272142 10.078871 22 6 0 0.686820 5.661138 10.934428 23 6 0 1.889664 5.153229 10.432866 24 6 0 2.180753 5.263821 9.070537 25 6 0 1.275250 5.874564 8.223249 26 6 0 0.192238 9.629927 2.811446 27 6 0 1.221023 9.172604 1.994432 28 6 0 1.316978 9.629086 0.693064 29 6 0 0.422670 10.534039 0.153056 30 6 0 -0.605851 11.000352 0.960015 31 6 0 -0.699049 10.542220 2.258825 32 1 0 4.029066 12.289102 4.964800 33 1 0 0.039473 12.822859 3.943760 34 1 0 0.993770 7.855468 5.327939 35 1 0 -2.085063 8.974371 4.124946 36 1 0 -2.727320 7.232086 8.981708 37 1 0 -1.126489 6.675057 10.482839 38 1 0 0.465397 5.580119 11.988534 39 1 0 3.109669 4.870369 8.684132 40 1 0 1.494075 5.954990 7.169066 41 1 0 1.937967 8.466340 2.381129 42 1 0 0.532958 10.865640 -0.868446 43 1 0 -1.330829 11.713253 0.596400 44 1 0 -0.907595 10.831380 5.208789 45 1 0 0.198770 9.920682 6.242960 46 1 0 -0.410917 6.452186 3.721433 47 1 0 -2.176941 6.517090 3.627396 48 1 0 -1.196976 7.386882 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647508 4.215518 4.784174 0.000000 5 N 5.382301 3.403399 5.619232 3.012414 0.000000 6 N 6.200845 4.667680 5.727427 3.114349 1.348655 7 N 7.487685 4.501049 5.766197 4.817852 2.185693 8 N 2.551119 5.225412 7.391480 2.794644 4.523121 9 N 9.328489 12.568873 13.216751 9.004155 10.429994 10 C 7.363548 5.129241 5.784025 4.237605 2.076915 11 C 6.297485 3.289570 5.639170 4.140363 1.342665 12 C 3.966720 2.904188 5.893054 2.414999 1.442322 13 C 3.993444 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753048 3.991195 5.464006 2.909155 5.033137 16 C 1.731274 4.206078 7.104553 2.956330 4.300909 17 C 1.711941 6.242775 9.474710 4.991702 5.951234 18 C 2.538429 6.274702 8.761426 4.098533 5.466549 19 C 8.171747 11.458932 12.310116 7.975750 9.425705 20 C 3.975516 7.546837 9.489561 4.772255 6.241995 21 C 4.688368 8.631365 10.858378 6.109045 7.265592 22 C 6.059778 9.846206 11.670431 6.985910 8.199888 23 C 6.749153 10.108043 11.258219 6.768436 8.245686 24 C 6.283958 9.206178 9.946383 5.593796 7.362414 25 C 4.971844 7.897070 8.990178 4.460585 6.311583 26 C 5.203822 2.363852 3.615359 2.349414 2.870368 27 C 6.352175 3.613595 2.343332 2.640059 3.661712 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740384 3.611749 2.347312 4.930554 4.930348 30 C 6.833074 2.344152 3.602620 4.780941 4.369542 31 C 5.530504 1.355880 4.054957 3.669173 3.336040 32 H 8.282727 6.174900 6.167487 4.913654 3.115106 33 H 6.210107 2.658159 5.889405 4.680843 2.125935 34 H 4.140277 4.753596 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348575 4.011811 36 H 2.442512 7.132029 10.548228 6.048756 6.850937 37 H 4.410668 8.648160 11.383387 6.625749 7.509978 38 H 6.753320 10.704440 12.722741 8.012548 9.057658 39 H 7.106750 9.643708 9.790060 5.760532 7.680901 40 H 4.914957 7.284202 7.969033 3.583842 5.777652 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890153 43 H 7.268918 2.557516 4.499190 5.745016 5.021923 44 H 3.696899 2.323567 6.410419 3.345464 2.051494 45 H 3.624464 3.890424 6.706645 2.569672 2.057495 46 H 4.224052 4.805363 5.410000 2.566733 5.213231 47 H 3.538568 4.577029 6.401583 3.903019 5.931652 48 H 4.648397 3.725026 4.678877 3.271171 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687457 0.000000 9 N 9.805659 12.011523 7.606902 0.000000 10 C 1.318912 1.355953 6.150979 10.861372 0.000000 11 C 2.201430 1.318532 5.760401 11.720724 2.082834 12 C 2.440058 3.587216 3.289153 9.910652 3.467768 13 C 3.199079 4.419372 2.954253 9.961467 4.224325 14 C 4.643879 5.818385 2.463369 10.008403 5.715314 15 C 5.691604 6.888965 3.133189 10.287406 6.727061 16 C 4.971020 6.463243 1.301480 8.865701 6.188439 17 C 6.461748 8.097028 2.300805 7.744424 7.714514 18 C 5.739159 7.616702 1.376340 6.843815 7.043559 19 C 8.880918 11.094821 6.465148 1.159381 9.991059 20 C 6.218572 8.288062 2.455724 5.377841 7.513923 21 C 7.225907 9.252753 3.729502 4.819497 8.479132 22 C 7.968876 10.078038 4.867717 3.501292 9.177921 23 C 7.829005 10.035716 5.070849 2.586439 9.009763 24 C 6.910336 9.155421 4.228682 3.501696 8.107753 25 C 6.046764 8.245217 2.849258 4.820761 7.315562 26 C 3.623596 4.165872 4.410381 11.311539 4.260277 27 C 4.003129 4.542512 5.168120 11.526010 4.471468 28 C 4.966034 4.962065 6.510771 12.850483 5.126930 29 C 5.553748 5.069197 7.179011 13.910115 5.576049 30 C 5.283314 4.724749 6.658580 13.741113 5.402122 31 C 4.369139 4.260267 5.336463 12.503956 4.764630 32 H 2.094474 2.144663 6.881642 10.889347 1.077422 33 H 3.224400 2.146904 6.089144 12.468727 3.140440 34 H 3.495040 5.414610 1.963203 8.144247 4.741844 35 H 5.064006 5.867494 3.314918 10.914581 6.006618 36 H 7.349172 8.954202 3.340512 7.705568 8.580401 37 H 7.620828 9.509347 4.075695 5.620147 8.854043 38 H 8.837880 10.897265 5.825663 3.482905 10.014733 39 H 7.089046 9.347697 4.861877 3.484181 8.221043 40 H 5.505714 7.691282 2.492032 5.632210 6.768738 41 H 3.955898 4.916828 4.920315 10.751154 4.542619 42 H 6.465202 5.755098 8.247496 14.918041 6.342019 43 H 6.038554 5.194187 7.413558 14.630734 6.060866 44 H 3.283482 3.900034 3.763839 10.634482 4.106971 45 H 2.617366 4.195219 2.695279 8.931426 3.813705 46 H 5.622704 7.073841 2.924815 9.531997 6.710784 47 H 6.652377 7.841616 3.442812 10.485848 7.718583 48 H 5.881070 6.795666 4.132939 11.228246 6.762009 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438658 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054482 4.644405 4.772418 3.903910 4.683084 18 C 6.703016 4.263462 4.238714 3.656582 4.326141 19 C 10.730435 8.836423 8.881912 8.881636 9.192103 20 C 7.544258 5.242699 5.250233 4.912801 5.438266 21 C 8.530567 6.309409 6.508920 6.131033 6.725376 22 C 9.484760 7.380772 7.568027 7.321331 7.829564 23 C 9.563901 7.548911 7.585636 7.508454 7.869289 24 C 8.698735 6.687529 6.542276 6.558382 6.808788 25 C 7.652961 5.487342 5.288070 5.200208 5.508596 26 C 3.288783 2.527655 1.516856 2.516161 3.004354 27 C 4.020740 3.635617 2.525752 3.555135 3.568258 28 C 4.601417 4.770869 3.793463 4.696253 4.572380 29 C 4.613955 5.106092 4.334196 5.072474 5.081263 30 C 3.982184 4.384112 3.832061 4.406651 4.702473 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119499 6.636148 7.564198 33 H 1.077247 2.824506 3.701129 4.708875 5.897308 34 H 4.702448 2.635688 1.919557 2.480672 3.010677 35 H 4.635090 2.753793 2.157521 1.089632 2.153933 36 H 7.919301 5.584677 5.822186 4.936931 5.688745 37 H 8.706238 6.488291 6.815128 6.306690 7.009525 38 H 10.310782 8.253300 8.534856 8.253692 8.805586 39 H 9.002541 7.132199 6.871178 7.025580 7.144459 40 H 7.110920 4.981111 4.553591 4.566514 4.737001 41 H 4.528537 3.894212 2.722211 3.780573 3.654792 42 H 5.437339 6.153092 5.413544 6.115784 6.037553 43 H 4.438192 5.042315 4.676273 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846153 4.212739 46 H 6.182666 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446765 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709261 1.398247 26 C 3.835226 6.192046 5.723101 10.259294 6.735349 27 C 4.828303 7.188269 6.530939 10.535843 7.363988 28 C 6.071712 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134682 7.910537 12.683251 9.047372 31 C 4.499867 6.781642 6.560178 11.427219 7.714893 32 H 7.058354 8.499339 7.730620 10.101943 8.036090 33 H 5.474572 7.183819 7.018306 11.441243 8.011368 34 H 2.471884 4.215839 3.205205 7.089145 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718737 2.721929 4.570632 2.155747 38 H 6.851518 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667712 3.397195 40 H 3.756134 4.032373 2.676902 4.580454 2.144324 41 H 4.848317 7.103294 6.269614 9.803101 6.921678 42 H 7.580029 9.971269 9.580132 13.922531 10.586926 43 H 6.474262 8.683999 8.601407 13.555840 9.809053 44 H 3.044833 4.662681 4.599771 9.536064 5.744255 45 H 2.631275 3.929374 3.454793 7.854762 4.314308 46 H 2.745178 4.782775 4.140799 8.473206 5.014653 47 H 2.699151 4.526652 4.395811 9.381802 5.560738 48 H 3.427843 5.713705 5.375102 10.150653 6.475178 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015672 9.054211 9.000451 7.886273 6.675574 27 C 8.707191 9.619734 9.370679 8.140696 7.048275 28 C 10.084165 11.001238 10.734291 9.485974 8.414385 29 C 10.820550 11.834395 11.695285 10.506547 9.357650 30 C 10.279454 11.387147 11.408390 10.317632 9.086629 31 C 8.923399 10.050457 10.127073 9.085933 7.826827 32 H 8.961969 9.525596 9.241075 8.344335 7.703720 33 H 8.978481 10.028896 10.215426 9.381257 8.253483 34 H 5.150185 6.028434 5.845084 4.704530 3.519380 35 H 6.802330 8.064111 8.377914 7.511607 6.139756 36 H 2.910034 4.235251 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287235 9.088094 8.706866 7.420462 6.425486 42 H 11.895131 12.900323 12.735460 11.527315 10.398113 43 H 10.990084 12.147997 12.254043 11.213268 9.952425 44 H 6.707659 7.877595 8.207134 7.446389 6.198533 45 H 5.309629 6.355453 6.568337 5.797397 4.631569 46 H 6.363198 7.338806 7.212718 6.061508 4.841813 47 H 6.749458 7.894713 8.044365 7.084346 5.783799 48 H 7.780928 8.868500 8.852822 7.736638 6.467091 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140954 5.140113 5.716541 6.264122 6.259525 33 H 3.391208 4.303522 4.732782 4.444657 3.555378 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113068 37 H 8.325897 9.154322 10.513635 11.135351 10.472030 38 H 10.034665 10.647018 12.029421 12.830498 12.335101 39 H 8.102668 8.174857 9.471868 10.586613 10.537730 40 H 5.847119 6.099544 7.447748 8.446301 8.271499 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196981 5.175520 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360046 3.611985 4.716920 5.485408 5.324400 47 H 3.996065 4.611342 5.522888 5.913112 5.448200 48 H 2.664159 3.039034 3.795496 4.215039 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720924 0.000000 33 H 2.930143 4.152623 0.000000 34 H 4.416303 5.385351 5.244198 0.000000 35 H 2.803854 7.005383 4.399699 3.489750 0.000000 36 H 7.763248 9.346535 8.018280 5.252156 5.199633 37 H 9.097915 9.409889 9.050663 5.697531 6.828507 38 H 10.983880 10.346160 10.833148 7.058322 8.936543 39 H 9.378741 8.349631 9.753939 4.965065 8.038299 40 H 7.068447 7.169795 7.725678 2.692930 5.585120 41 H 3.358287 5.065725 5.002535 3.154103 4.414042 42 H 3.376724 6.948077 5.218386 6.904250 5.946839 43 H 2.129348 6.938516 3.783354 6.532513 4.530009 44 H 2.971430 5.153166 2.542288 3.533474 2.451455 45 H 4.131067 4.681269 3.705985 2.394660 3.255362 46 H 4.353231 7.438347 6.390442 2.554057 3.054014 47 H 4.500980 8.580169 6.691435 3.838816 2.508830 48 H 3.199624 7.596606 5.773587 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264142 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303705 4.943407 4.291269 0.000000 40 H 4.768314 4.285667 4.942264 2.466165 0.000000 41 H 8.176548 8.845185 10.139081 7.350628 5.424783 42 H 10.993528 12.213370 13.901195 11.568684 9.467832 43 H 9.609601 11.098056 13.062254 11.487144 9.183552 44 H 5.522792 6.718522 8.684802 7.984364 5.778399 45 H 4.826105 5.501543 7.205776 6.319677 4.273430 46 H 5.800384 6.802817 8.359030 6.286895 3.970186 47 H 5.429806 6.937254 8.818644 7.498700 5.131836 48 H 6.718281 8.072715 9.857308 7.990354 5.624801 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372016 6.437116 6.187964 4.651479 4.331314 47 H 4.720723 6.816600 6.074780 4.767089 4.906079 48 H 3.316141 5.104181 4.705443 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973054896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574548769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000005 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2577 502. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1364 31. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000077 0.000005412 0.000002053 2 9 0.000002819 0.000004129 0.000001921 3 9 -0.000002533 -0.000002215 -0.000001181 4 8 -0.000000984 -0.000001263 -0.000000626 5 7 0.000004584 -0.000001108 0.000000123 6 7 0.000004365 -0.000003572 -0.000000795 7 7 0.000007057 -0.000002914 -0.000000228 8 7 -0.000001420 0.000001202 0.000000240 9 7 -0.000003584 -0.000007219 -0.000003224 10 6 0.000005991 -0.000004519 -0.000000832 11 6 0.000006067 -0.000000948 0.000000506 12 6 0.000003021 0.000000590 0.000000608 13 6 0.000000206 0.000000759 0.000000307 14 6 -0.000001066 0.000003057 0.000001007 15 6 -0.000003836 0.000003270 0.000000722 16 6 -0.000000825 0.000003022 0.000001056 17 6 -0.000000296 0.000003809 0.000001398 18 6 -0.000001041 0.000001583 0.000000465 19 6 -0.000003042 -0.000005797 -0.000002485 20 6 -0.000001592 -0.000000296 -0.000000321 21 6 -0.000000911 -0.000000101 -0.000000191 22 6 -0.000001474 -0.000001863 -0.000000878 23 6 -0.000002621 -0.000003887 -0.000001849 24 6 -0.000003321 -0.000004070 -0.000002053 25 6 -0.000002855 -0.000002276 -0.000001248 26 6 0.000000219 0.000000843 0.000000334 27 6 -0.000001199 -0.000000746 -0.000000398 28 6 -0.000001200 -0.000000655 -0.000000370 29 6 0.000000003 0.000001084 0.000000382 30 6 0.000001324 0.000002720 0.000001230 31 6 0.000001409 0.000002562 0.000001199 32 1 0.000006318 -0.000006386 -0.000001584 33 1 0.000006581 0.000000883 0.000001200 34 1 -0.000001275 -0.000001125 -0.000000594 35 1 -0.000000089 0.000004562 0.000001717 36 1 0.000000060 0.000004570 0.000001744 37 1 0.000000097 0.000001388 0.000000540 38 1 -0.000000837 -0.000001755 -0.000000751 39 1 -0.000004273 -0.000005633 -0.000002692 40 1 -0.000003381 -0.000002434 -0.000001360 41 1 -0.000002153 -0.000002104 -0.000001088 42 1 -0.000000087 0.000001124 0.000000395 43 1 0.000002379 0.000004061 0.000001844 44 1 0.000003903 0.000002248 0.000001369 45 1 0.000002979 0.000000052 0.000000408 46 1 -0.000004803 0.000001716 0.000000014 47 1 -0.000004751 0.000004847 0.000001207 48 1 -0.000004010 0.000003393 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007219 RMS 0.000002681 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 0.000000019 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 19 114 DE= 2.18D-11 DEPred=-7.51D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00178 0.00241 0.00307 0.00374 0.00699 Eigenvalues --- 0.00901 0.01148 0.01393 0.01691 0.01770 Eigenvalues --- 0.01805 0.01892 0.01970 0.02112 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02321 0.02337 0.02567 Eigenvalues --- 0.02595 0.02689 0.03486 0.03928 0.04739 Eigenvalues --- 0.04815 0.04993 0.05455 0.05468 0.05595 Eigenvalues --- 0.05698 0.05946 0.06030 0.06543 0.06987 Eigenvalues --- 0.07582 0.08432 0.08474 0.09619 0.12795 Eigenvalues --- 0.14800 0.15576 0.15901 0.15912 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16023 Eigenvalues --- 0.16035 0.16087 0.16185 0.16681 0.17231 Eigenvalues --- 0.19140 0.19591 0.21317 0.22053 0.22264 Eigenvalues --- 0.22930 0.22960 0.23192 0.23684 0.24095 Eigenvalues --- 0.24365 0.24647 0.24913 0.25000 0.25044 Eigenvalues --- 0.25344 0.25626 0.25864 0.26699 0.26872 Eigenvalues --- 0.29539 0.30063 0.30527 0.31095 0.32578 Eigenvalues --- 0.33765 0.34771 0.34967 0.34978 0.35058 Eigenvalues --- 0.35146 0.35225 0.35441 0.35854 0.35951 Eigenvalues --- 0.35987 0.36012 0.36050 0.36071 0.36184 Eigenvalues --- 0.36418 0.36495 0.36790 0.37494 0.38953 Eigenvalues --- 0.39389 0.40747 0.41919 0.42525 0.42970 Eigenvalues --- 0.43321 0.43995 0.46115 0.46220 0.46977 Eigenvalues --- 0.47155 0.47380 0.47629 0.48144 0.48379 Eigenvalues --- 0.48842 0.49621 0.50825 0.52319 0.52993 Eigenvalues --- 0.53528 0.53737 0.54683 0.55843 0.60399 Eigenvalues --- 0.63642 0.68791 1.29459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.05751914D-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= 1.77755317D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 -0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 -0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 -0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 -0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.986343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102865 6.706420 2 9 0 -1.699273 11.030198 3.033321 3 9 0 2.320431 9.171556 -0.074989 4 8 0 1.177584 8.315600 4.491142 5 7 0 1.079840 11.286284 4.981158 6 7 0 2.365008 11.070276 5.328367 7 7 0 2.159990 13.023986 4.212442 8 7 0 -0.480229 7.326222 6.511742 9 7 0 3.576367 4.014608 12.029188 10 6 0 2.968603 12.139595 4.846955 11 6 0 0.978615 12.447410 4.314607 12 6 0 0.046890 10.313642 5.240529 13 6 0 0.063548 9.133604 4.239016 14 6 0 -1.257827 8.318819 4.395547 15 6 0 -1.261725 7.089070 3.486858 16 6 0 -1.427505 7.895021 5.824002 17 6 0 -2.170448 7.374834 8.072030 18 6 0 -0.877061 7.027926 7.795430 19 6 0 2.820371 4.524959 11.313524 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208793 6.272123 10.078868 22 6 0 0.686810 5.661120 10.934426 23 6 0 1.889666 5.153234 10.432869 24 6 0 2.180764 5.263846 9.070544 25 6 0 1.275260 5.874586 8.223255 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221019 9.172601 1.994430 28 6 0 1.316973 9.629083 0.693062 29 6 0 0.422667 10.534038 0.153056 30 6 0 -0.605852 11.000354 0.960017 31 6 0 -0.699048 10.542222 2.258827 32 1 0 4.029076 12.289091 4.964789 33 1 0 0.039481 12.822861 3.943763 34 1 0 0.993770 7.855467 5.327938 35 1 0 -2.085064 8.974376 4.124950 36 1 0 -2.727327 7.232072 8.981703 37 1 0 -1.126510 6.675018 10.482833 38 1 0 0.465378 5.580086 11.988529 39 1 0 3.109689 4.870411 8.684142 40 1 0 1.494094 5.955027 7.169075 41 1 0 1.937962 8.466335 2.381125 42 1 0 0.532953 10.865640 -0.868446 43 1 0 -1.330828 11.713258 0.596403 44 1 0 -0.907589 10.831383 5.208791 45 1 0 0.198776 9.920682 6.242960 46 1 0 -0.410925 6.452189 3.721430 47 1 0 -2.176948 6.517096 3.627399 48 1 0 -1.196986 7.386888 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848563 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647510 4.215518 4.784173 0.000000 5 N 5.382312 3.403398 5.619232 3.012414 0.000000 6 N 6.200857 4.667678 5.727423 3.114348 1.348655 7 N 7.487697 4.501048 5.766197 4.817852 2.185693 8 N 2.551119 5.225411 7.391480 2.794644 4.523118 9 N 9.328490 12.568871 13.216754 9.004156 10.429988 10 C 7.363560 5.129240 5.784023 4.237605 2.076915 11 C 6.297497 3.289570 5.639171 4.140363 1.342665 12 C 3.966730 2.904188 5.893054 2.414999 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753042 3.991194 5.464004 2.909155 5.033136 16 C 1.731274 4.206079 7.104552 2.956330 4.300911 17 C 1.711941 6.242779 9.474710 4.991705 5.951244 18 C 2.538429 6.274703 8.761427 4.098535 5.466553 19 C 8.171747 11.458930 12.310119 7.975751 9.425701 20 C 3.975516 7.546837 9.489562 4.772257 6.241996 21 C 4.688368 8.631371 10.858384 6.109053 7.265607 22 C 6.059778 9.846210 11.670437 6.985916 8.199899 23 C 6.749154 10.108041 11.258222 6.768437 8.245682 24 C 6.283958 9.206170 9.946380 5.593791 7.362396 25 C 4.971845 7.897063 8.990175 4.460578 6.311566 26 C 5.203825 2.363852 3.615359 2.349413 2.870368 27 C 6.352176 3.613595 2.343332 2.640058 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603294 29 C 7.740385 3.611749 2.347312 4.930554 4.930347 30 C 6.833077 2.344152 3.602621 4.780941 4.369541 31 C 5.530507 1.355880 4.054957 3.669173 3.336039 32 H 8.282739 6.174898 6.167484 4.913653 3.115106 33 H 6.210118 2.658159 5.889408 4.680844 2.125935 34 H 4.140279 4.753595 5.716970 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011811 36 H 2.442511 7.132034 10.548229 6.048760 6.850950 37 H 4.410668 8.648172 11.383396 6.625761 7.510006 38 H 6.753319 10.704447 12.722749 8.012558 9.057677 39 H 7.106751 9.643696 9.790054 5.760521 7.680873 40 H 4.914959 7.284190 7.969025 3.583826 5.777620 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764330 4.498188 2.587387 5.970213 5.890152 43 H 7.268922 2.557516 4.499190 5.745015 5.021922 44 H 3.696911 2.323567 6.410419 3.345464 2.051494 45 H 3.624476 3.890424 6.706645 2.569673 2.057496 46 H 4.224047 4.805362 5.409996 2.566732 5.213230 47 H 3.538557 4.577029 6.401582 3.903018 5.931652 48 H 4.648391 3.725025 4.678876 3.271173 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849091 6.687455 0.000000 9 N 9.805654 12.011517 7.606903 0.000000 10 C 1.318912 1.355953 6.150977 10.861365 0.000000 11 C 2.201430 1.318532 5.760398 11.720718 2.082834 12 C 2.440057 3.587216 3.289151 9.910647 3.467768 13 C 3.199078 4.419372 2.954252 9.961466 4.224324 14 C 4.643878 5.818384 2.463369 10.008404 5.715314 15 C 5.691602 6.888964 3.133193 10.287413 6.727060 16 C 4.971021 6.463245 1.301480 8.865702 6.188441 17 C 6.461760 8.097039 2.300805 7.744424 7.714526 18 C 5.739164 7.616706 1.376340 6.843816 7.043564 19 C 8.880914 11.094815 6.465149 1.159381 9.991054 20 C 6.218574 8.288063 2.455724 5.377842 7.513925 21 C 7.225925 9.252770 3.729504 4.819497 8.479150 22 C 7.968890 10.078051 4.867718 3.501293 9.177936 23 C 7.829002 10.035712 5.070850 2.586439 9.009760 24 C 6.910316 9.155400 4.228682 3.501696 8.107732 25 C 6.046745 8.245198 2.849258 4.820761 7.315542 26 C 3.623594 4.165871 4.410380 11.311539 4.260275 27 C 4.003126 4.542512 5.168120 11.526011 4.471466 28 C 4.966031 4.962064 6.510771 12.850485 5.126927 29 C 5.553745 5.069196 7.179011 13.910116 5.576047 30 C 5.283312 4.724748 6.658580 13.741113 5.402119 31 C 4.369137 4.260266 5.336462 12.503955 4.764628 32 H 2.094474 2.144663 6.881640 10.889341 1.077422 33 H 3.224400 2.146904 6.089142 12.468720 3.140440 34 H 3.495038 5.414609 1.963202 8.144247 4.741842 35 H 5.064005 5.867493 3.314918 10.914581 6.006617 36 H 7.349186 8.954216 3.340512 7.705569 8.580416 37 H 7.620860 9.509378 4.075698 5.620147 8.854076 38 H 8.837903 10.897288 5.825664 3.482906 10.014758 39 H 7.089012 9.347663 4.861876 3.484182 8.221006 40 H 5.505676 7.691247 2.492030 5.632210 6.768700 41 H 3.955896 4.916828 4.920315 10.751156 4.542618 42 H 6.465199 5.755096 8.247496 14.918042 6.342016 43 H 6.038552 5.194185 7.413557 14.630733 6.060863 44 H 3.283483 3.900034 3.763837 10.634477 4.106971 45 H 2.617366 4.195219 2.695276 8.931421 3.813705 46 H 5.622702 7.073840 2.924821 9.532007 6.710782 47 H 6.652376 7.841615 3.442815 10.485855 7.718582 48 H 5.881068 6.795665 4.132942 11.228254 6.762008 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438658 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054492 4.644414 4.772422 3.903910 4.683080 18 C 6.703019 4.263465 4.238715 3.656582 4.326141 19 C 10.730430 8.836420 8.881911 8.881638 9.192109 20 C 7.544259 5.242699 5.250234 4.912801 5.438269 21 C 8.530581 6.309420 6.508927 6.131035 6.725375 22 C 9.484770 7.380780 7.568032 7.321333 7.829565 23 C 9.563898 7.548909 7.585636 7.508455 7.869294 24 C 8.698718 6.687516 6.542270 6.558382 6.808798 25 C 7.652943 5.487328 5.288063 5.200208 5.508604 26 C 3.288783 2.527655 1.516856 2.516161 3.004353 27 C 4.020741 3.635617 2.525752 3.555135 3.568256 28 C 4.601418 4.770869 3.793463 4.696252 4.572378 29 C 4.613955 5.106091 4.334196 5.072473 5.081261 30 C 3.982183 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119498 6.636147 7.564196 33 H 1.077247 2.824507 3.701131 4.708875 5.897309 34 H 4.702447 2.635687 1.919557 2.480673 3.010680 35 H 4.635090 2.753793 2.157521 1.089632 2.153933 36 H 7.919314 5.584687 5.822189 4.936930 5.688740 37 H 8.706266 6.488312 6.815140 6.306693 7.009521 38 H 10.310801 8.253314 8.534865 8.253695 8.805585 39 H 9.002512 7.132178 6.871167 7.025579 7.144471 40 H 7.110889 4.981086 4.553577 4.566513 4.737015 41 H 4.528538 3.894212 2.722211 3.780572 3.654791 42 H 5.437339 6.153092 5.413544 6.115784 6.037551 43 H 4.438192 5.042315 4.676273 5.095197 5.453679 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182665 4.174695 2.771823 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163572 1.088366 48 H 5.818010 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723103 10.259294 6.735350 27 C 4.828303 7.188271 6.530939 10.535844 7.363989 28 C 6.071712 8.467167 7.875496 11.878826 8.740175 29 C 6.522820 8.911508 8.508114 12.900158 9.518454 30 C 5.828942 8.134685 7.910538 12.683251 9.047373 31 C 4.499867 6.781645 6.560179 11.427218 7.714893 32 H 7.058355 8.499351 7.730625 10.101938 8.036093 33 H 5.474574 7.183828 7.018309 11.441237 8.011367 34 H 2.471885 4.215842 3.205206 7.089146 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756133 4.032375 2.676903 4.580454 2.144324 41 H 4.848316 7.103295 6.269615 9.803103 6.921680 42 H 7.580029 9.971270 9.580133 13.922533 10.586926 43 H 6.474262 8.684002 8.601409 13.555839 9.809054 44 H 3.044835 4.662690 4.599773 9.536059 5.744255 45 H 2.631277 3.929385 3.454797 7.854757 4.314308 46 H 2.745179 4.782773 4.140801 8.473215 5.014657 47 H 2.699150 4.526644 4.395809 9.381808 5.560740 48 H 3.427842 5.713702 5.375103 10.150660 6.475181 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000452 7.886268 6.675568 27 C 8.707197 9.619740 9.370680 8.140692 7.048270 28 C 10.084171 11.001244 10.734293 9.485971 8.414381 29 C 10.820556 11.834401 11.695286 10.506543 9.357646 30 C 10.279460 11.387152 11.408390 10.317627 9.086623 31 C 8.923405 10.050462 10.127073 9.085927 7.826821 32 H 8.961989 9.525613 9.241073 8.344312 7.703699 33 H 8.978493 10.028905 10.215422 9.381241 8.253468 34 H 5.150192 6.028440 5.845085 4.704525 3.519373 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910032 4.235250 5.267264 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287241 9.088100 8.706868 7.420459 6.425482 42 H 11.895137 12.900329 12.735461 11.527311 10.398109 43 H 10.990089 12.148002 12.254042 11.213263 9.952420 44 H 6.707669 7.877602 8.207130 7.446377 6.198521 45 H 5.309641 6.355462 6.568334 5.797381 4.631553 46 H 6.363199 7.338809 7.212726 6.061521 4.841826 47 H 6.749452 7.894710 8.044370 7.084358 5.783810 48 H 7.780929 8.868502 8.852828 7.736648 6.467100 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140951 5.140110 5.716537 6.264118 6.259521 33 H 3.391210 4.303525 4.732785 4.444660 3.555380 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235028 8.256941 9.529092 9.938333 9.113071 37 H 8.325909 9.154332 10.513645 11.135362 10.472041 38 H 10.034673 10.647026 12.029429 12.830506 12.335110 39 H 8.102659 8.174849 9.471861 10.586605 10.537721 40 H 5.847107 6.099533 7.447739 8.446291 8.271488 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360043 3.611981 4.716916 5.485405 5.324398 47 H 3.996064 4.611341 5.522887 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720922 0.000000 33 H 2.930144 4.152623 0.000000 34 H 4.416303 5.385349 5.244197 0.000000 35 H 2.803854 7.005382 4.399699 3.489750 0.000000 36 H 7.763252 9.346551 8.018291 5.252160 5.199632 37 H 9.097927 9.409925 9.050687 5.697542 6.828510 38 H 10.983888 10.346188 10.833164 7.058331 8.936545 39 H 9.378731 8.349591 9.753913 4.965056 8.038297 40 H 7.068435 7.169755 7.725651 2.692914 5.585118 41 H 3.358287 5.065722 5.002538 3.154103 4.414042 42 H 3.376724 6.948073 5.218389 6.904250 5.946839 43 H 2.129348 6.938512 3.783356 6.532513 4.530010 44 H 2.971430 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681269 3.705985 2.394659 3.255362 46 H 4.353228 7.438345 6.390443 2.554060 3.054014 47 H 4.500980 8.580168 6.691436 3.838818 2.508830 48 H 3.199623 7.596605 5.773588 3.653535 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176549 8.845195 10.139090 7.350621 5.424772 42 H 10.993529 12.213381 13.901203 11.568677 9.467822 43 H 9.609604 11.098067 13.062262 11.487135 9.183541 44 H 5.522802 6.718542 8.684814 7.984345 5.778377 45 H 4.826118 5.501567 7.205790 6.319653 4.273401 46 H 5.800380 6.802814 8.359031 6.286911 3.970204 47 H 5.429796 6.937243 8.818638 7.498717 5.131855 48 H 6.718276 8.072712 9.857309 7.990367 5.624814 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372012 6.437112 6.187961 4.651479 4.331315 47 H 4.720722 6.816599 6.074780 4.767090 4.906080 48 H 3.316142 5.104180 4.705441 4.427652 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972129449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573623329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2590 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2546 485. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000117 0.000005410 0.000002061 2 9 0.000002798 0.000004147 0.000001928 3 9 -0.000002502 -0.000002225 -0.000001205 4 8 -0.000001020 -0.000001270 -0.000000560 5 7 0.000004395 -0.000001215 0.000000111 6 7 0.000004410 -0.000003568 -0.000000665 7 7 0.000007116 -0.000002973 -0.000000105 8 7 -0.000001403 0.000001173 0.000000272 9 7 -0.000003591 -0.000007218 -0.000003224 10 6 0.000005956 -0.000004368 -0.000001050 11 6 0.000006261 -0.000000857 0.000000490 12 6 0.000003007 0.000000501 0.000000591 13 6 0.000000269 0.000000851 0.000000263 14 6 -0.000001061 0.000003044 0.000001020 15 6 -0.000003837 0.000003282 0.000000742 16 6 -0.000000918 0.000003014 0.000000971 17 6 -0.000000241 0.000003807 0.000001405 18 6 -0.000001121 0.000001563 0.000000526 19 6 -0.000003032 -0.000005802 -0.000002497 20 6 -0.000001619 -0.000000270 -0.000000319 21 6 -0.000000861 -0.000000114 -0.000000191 22 6 -0.000001428 -0.000001854 -0.000000892 23 6 -0.000002710 -0.000003848 -0.000001825 24 6 -0.000003334 -0.000004100 -0.000002054 25 6 -0.000002852 -0.000002293 -0.000001240 26 6 0.000000128 0.000000910 0.000000329 27 6 -0.000001190 -0.000000748 -0.000000403 28 6 -0.000001283 -0.000000587 -0.000000389 29 6 0.000000000 0.000001092 0.000000399 30 6 0.000001365 0.000002673 0.000001252 31 6 0.000001499 0.000002500 0.000001132 32 1 0.000006272 -0.000006394 -0.000001577 33 1 0.000006560 0.000000856 0.000001197 34 1 -0.000001252 -0.000001136 -0.000000608 35 1 -0.000000096 0.000004555 0.000001723 36 1 0.000000088 0.000004575 0.000001731 37 1 0.000000100 0.000001432 0.000000552 38 1 -0.000000816 -0.000001734 -0.000000767 39 1 -0.000004271 -0.000005661 -0.000002696 40 1 -0.000003385 -0.000002455 -0.000001372 41 1 -0.000002134 -0.000002111 -0.000001084 42 1 -0.000000088 0.000001115 0.000000418 43 1 0.000002374 0.000004060 0.000001842 44 1 0.000003906 0.000002241 0.000001368 45 1 0.000002990 0.000000055 0.000000418 46 1 -0.000004809 0.000001711 0.000000014 47 1 -0.000004752 0.000004843 0.000001204 48 1 -0.000004005 0.000003389 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007218 RMS 0.000002682 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 0.000000035 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 19 115 DE= 1.41D-11 DEPred=-1.99D-12 R=-7.10D+00 Trust test=-7.10D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00219 0.00237 0.00286 0.00358 0.00697 Eigenvalues --- 0.00900 0.01146 0.01388 0.01692 0.01768 Eigenvalues --- 0.01805 0.01892 0.01971 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02308 0.02313 0.02321 0.02337 0.02564 Eigenvalues --- 0.02596 0.02695 0.03486 0.03918 0.04732 Eigenvalues --- 0.04809 0.04994 0.05452 0.05465 0.05597 Eigenvalues --- 0.05697 0.05940 0.06025 0.06538 0.06955 Eigenvalues --- 0.07570 0.08432 0.08480 0.09624 0.12795 Eigenvalues --- 0.14803 0.15564 0.15899 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16023 Eigenvalues --- 0.16034 0.16087 0.16185 0.16684 0.17229 Eigenvalues --- 0.19148 0.19589 0.21321 0.22054 0.22248 Eigenvalues --- 0.22910 0.22963 0.23219 0.23682 0.24094 Eigenvalues --- 0.24384 0.24647 0.24913 0.25000 0.25049 Eigenvalues --- 0.25347 0.25625 0.25866 0.26702 0.26862 Eigenvalues --- 0.29520 0.30065 0.30507 0.31097 0.32579 Eigenvalues --- 0.33765 0.34770 0.34965 0.34976 0.35058 Eigenvalues --- 0.35132 0.35219 0.35436 0.35855 0.35951 Eigenvalues --- 0.35987 0.36012 0.36050 0.36072 0.36182 Eigenvalues --- 0.36418 0.36495 0.36782 0.37495 0.38965 Eigenvalues --- 0.39389 0.40764 0.41893 0.42531 0.42972 Eigenvalues --- 0.43287 0.43992 0.46114 0.46217 0.46990 Eigenvalues --- 0.47164 0.47386 0.47629 0.48142 0.48378 Eigenvalues --- 0.48843 0.49619 0.50802 0.52296 0.52977 Eigenvalues --- 0.53521 0.53711 0.54697 0.55830 0.60382 Eigenvalues --- 0.63617 0.68801 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.90868077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19073311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 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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 0.000038 0.000004 NO Predicted change in Energy=-1.633145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902432 8.102891 6.706427 2 9 0 -1.699284 11.030182 3.033308 3 9 0 2.320454 9.171572 -0.074976 4 8 0 1.177589 8.315612 4.491151 5 7 0 1.079819 11.286295 4.981162 6 7 0 2.364985 11.070300 5.328388 7 7 0 2.159963 13.024002 4.212450 8 7 0 -0.480228 7.326212 6.511737 9 7 0 3.576358 4.014571 12.029172 10 6 0 2.968577 12.139622 4.846977 11 6 0 0.978592 12.447417 4.314605 12 6 0 0.046875 10.313646 5.240527 13 6 0 0.063548 9.133606 4.239016 14 6 0 -1.257822 8.318811 4.395543 15 6 0 -1.261704 7.089059 3.486859 16 6 0 -1.427502 7.895018 5.824000 17 6 0 -2.170435 7.374862 8.072038 18 6 0 -0.877055 7.027933 7.795431 19 6 0 2.820364 4.524930 11.313511 20 6 0 0.069207 6.385526 8.712602 21 6 0 -0.208760 6.272177 10.078876 22 6 0 0.686839 5.661166 10.934431 23 6 0 1.889662 5.153215 10.432860 24 6 0 2.180731 5.263773 9.070524 25 6 0 1.275231 5.874523 8.223238 26 6 0 0.192240 9.629927 2.811446 27 6 0 1.221031 9.172609 1.994437 28 6 0 1.316988 9.629090 0.693068 29 6 0 0.422676 10.534036 0.153056 30 6 0 -0.605852 11.000344 0.960010 31 6 0 -0.699050 10.542214 2.258821 32 1 0 4.029047 12.289128 4.964823 33 1 0 0.039459 12.822856 3.943746 34 1 0 0.993773 7.855474 5.327943 35 1 0 -2.085062 8.974361 4.124939 36 1 0 -2.727308 7.232113 8.981717 37 1 0 -1.126451 6.675125 10.482850 38 1 0 0.465431 5.580174 11.988542 39 1 0 3.109631 4.870288 8.684112 40 1 0 1.494041 5.954922 7.169050 41 1 0 1.937979 8.466351 2.381137 42 1 0 0.532965 10.865637 -0.868446 43 1 0 -1.330832 11.713240 0.596392 44 1 0 -0.907608 10.831379 5.208782 45 1 0 0.198757 9.920688 6.242960 46 1 0 -0.410902 6.452183 3.721441 47 1 0 -2.176925 6.517079 3.627395 48 1 0 -1.196958 7.386872 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848546 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647502 4.215518 4.784175 0.000000 5 N 5.382279 3.403402 5.619232 3.012413 0.000000 6 N 6.200822 4.667685 5.727434 3.114351 1.348655 7 N 7.487664 4.501054 5.766195 4.817849 2.185693 8 N 2.551119 5.225414 7.391479 2.794645 4.523126 9 N 9.328489 12.568881 13.216746 9.004155 10.430011 10 C 7.363525 5.129247 5.784031 4.237605 2.076915 11 C 6.297465 3.289574 5.639165 4.140360 1.342665 12 C 3.966700 2.904188 5.893054 2.414999 1.442322 13 C 3.993436 2.856275 4.868840 1.404910 2.493523 14 C 2.844565 3.066285 5.789370 2.437289 3.822758 15 C 3.753060 3.991194 5.464009 2.909155 5.033137 16 C 1.731274 4.206076 7.104554 2.956329 4.300906 17 C 1.711941 6.242767 9.474708 4.991696 5.951217 18 C 2.538428 6.274700 8.761425 4.098530 5.466545 19 C 8.171746 11.458939 12.310111 7.975749 9.425720 20 C 3.975516 7.546838 9.489558 4.772253 6.241997 21 C 4.688369 8.631356 10.858367 6.109032 7.265570 22 C 6.059778 9.846200 11.670420 6.985898 8.199873 23 C 6.749152 10.108048 11.258214 6.768434 8.245697 24 C 6.283956 9.206192 9.946386 5.593807 7.362450 25 C 4.971842 7.897084 8.990183 4.460597 6.311618 26 C 5.203817 2.363852 3.615359 2.349414 2.870369 27 C 6.352172 3.613594 2.343332 2.640059 3.661713 28 C 7.502884 4.066654 1.343935 4.021205 4.603295 29 C 7.740380 3.611749 2.347312 4.930555 4.930349 30 C 6.833068 2.344152 3.602620 4.780941 4.369544 31 C 5.530496 1.355880 4.054957 3.669173 3.336042 32 H 8.282703 6.174907 6.167497 4.913655 3.115106 33 H 6.210089 2.658159 5.889393 4.680838 2.125935 34 H 4.140271 4.753596 5.716969 0.972490 3.449376 35 H 2.844579 2.359424 6.089890 3.348575 4.011812 36 H 2.442512 7.132021 10.548227 6.048750 6.850916 37 H 4.410669 8.648140 11.383370 6.625727 7.509933 38 H 6.753321 10.704428 12.722725 8.012532 9.057630 39 H 7.106748 9.643730 9.790069 5.760552 7.680958 40 H 4.914953 7.284225 7.969047 3.583872 5.777713 41 H 6.501524 4.497581 2.583818 2.247904 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890155 43 H 7.268912 2.557516 4.499190 5.745016 5.021925 44 H 3.696879 2.323566 6.410417 3.345464 2.051494 45 H 3.624440 3.890423 6.706646 2.569673 2.057495 46 H 4.224062 4.805364 5.410006 2.566734 5.213232 47 H 3.538587 4.577027 6.401586 3.903019 5.931652 48 H 4.648408 3.725027 4.678878 3.271170 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849098 6.687462 0.000000 9 N 9.805674 12.011543 7.606902 0.000000 10 C 1.318912 1.355953 6.150984 10.861389 0.000000 11 C 2.201429 1.318531 5.760407 11.720743 2.082834 12 C 2.440057 3.587216 3.289160 9.910666 3.467768 13 C 3.199082 4.419371 2.954256 9.961470 4.224327 14 C 4.643880 5.818385 2.463368 10.008400 5.715316 15 C 5.691606 6.888965 3.133182 10.287392 6.727063 16 C 4.971016 6.463240 1.301480 8.865701 6.188436 17 C 6.461727 8.097009 2.300805 7.744423 7.714493 18 C 5.739151 7.616697 1.376340 6.843815 7.043552 19 C 8.880931 11.094838 6.465147 1.159381 9.991074 20 C 6.218570 8.288064 2.455723 5.377841 7.513922 21 C 7.225876 9.252727 3.729500 4.819497 8.479101 22 C 7.968853 10.078020 4.867715 3.501293 9.177898 23 C 7.829014 10.035729 5.070848 2.586439 9.009773 24 C 6.910376 9.155462 4.228682 3.501696 8.107796 25 C 6.046803 8.245255 2.849259 4.820761 7.315602 26 C 3.623602 4.165872 4.410382 11.311541 4.260282 27 C 4.003136 4.542511 5.168120 11.526008 4.471473 28 C 4.966042 4.962064 6.510771 12.850480 5.126936 29 C 5.553756 5.069199 7.179011 13.910115 5.576057 30 C 5.283322 4.724753 6.658581 13.741115 5.402129 31 C 4.369145 4.260270 5.336464 12.503960 4.764636 32 H 2.094474 2.144663 6.881646 10.889364 1.077422 33 H 3.224400 2.146904 6.089150 12.468747 3.140440 34 H 3.495044 5.414611 1.963203 8.144247 4.741846 35 H 5.064007 5.867495 3.314919 10.914581 6.006620 36 H 7.349146 8.954178 3.340512 7.705567 8.580374 37 H 7.620772 9.509294 4.075691 5.620148 8.853984 38 H 8.837842 10.897230 5.825660 3.482906 10.014691 39 H 7.089113 9.347763 4.861878 3.484181 8.221113 40 H 5.505785 7.691348 2.492034 5.632211 6.768810 41 H 3.955904 4.916825 4.920315 10.751150 4.542622 42 H 6.465210 5.755100 8.247496 14.918040 6.342027 43 H 6.038562 5.194192 7.413559 14.630738 6.060874 44 H 3.283482 3.900034 3.763847 10.634498 4.106971 45 H 2.617364 4.195219 2.695287 8.931443 3.813704 46 H 5.622707 7.073842 2.924805 9.531978 6.710787 47 H 6.652379 7.841616 3.442805 10.485832 7.718585 48 H 5.881073 6.795666 4.132932 11.228231 6.762012 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866522 3.896882 2.549943 1.529056 0.000000 16 C 5.365807 2.892055 2.503897 1.499627 2.477758 17 C 7.054466 4.644391 4.772412 3.903911 4.683091 18 C 6.703012 4.263459 4.238712 3.656581 4.326139 19 C 10.730453 8.836436 8.881915 8.881634 9.192090 20 C 7.544261 5.242702 5.250233 4.912799 5.438260 21 C 8.530546 6.309393 6.508909 6.131029 6.725376 22 C 9.484747 7.380763 7.568019 7.321328 7.829561 23 C 9.563915 7.548922 7.585638 7.508452 7.869277 24 C 8.698773 6.687558 6.542289 6.558381 6.808770 25 C 7.652996 5.487371 5.288083 5.200207 5.508577 26 C 3.288781 2.527655 1.516856 2.516161 3.004355 27 C 4.020736 3.635617 2.525752 3.555136 3.568260 28 C 4.601413 4.770869 3.793463 4.696253 4.572382 29 C 4.613953 5.106091 4.334196 5.072474 5.081265 30 C 3.982183 4.384112 3.832061 4.406651 4.702474 31 C 3.266578 3.082081 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119501 6.636149 7.564201 33 H 1.077247 2.824506 3.701126 4.708873 5.897305 34 H 4.702449 2.635691 1.919558 2.480671 3.010674 35 H 4.635091 2.753793 2.157522 1.089632 2.153933 36 H 7.919282 5.584660 5.822178 4.936931 5.688753 37 H 8.706194 6.488257 6.815107 6.306685 7.009531 38 H 10.310755 8.253281 8.534843 8.253688 8.805586 39 H 9.002599 7.132243 6.871199 7.025580 7.144434 40 H 7.110979 4.981160 4.553618 4.566515 4.736974 41 H 4.528532 3.894212 2.722211 3.780574 3.654795 42 H 5.437336 6.153092 5.413544 6.115785 6.037555 43 H 4.438194 5.042315 4.676272 5.095197 5.453681 44 H 2.639863 1.086321 2.183122 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846152 4.212738 46 H 6.182666 4.174695 2.771825 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818009 4.236220 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714119 3.015209 2.496379 3.708475 1.398863 22 C 5.964649 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195534 4.257384 1.427059 2.791403 24 C 5.521116 4.938250 3.753423 2.446632 2.417638 25 C 4.140473 3.761182 2.479054 3.709262 1.398247 26 C 3.835225 6.192041 5.723099 10.259295 6.735348 27 C 4.828303 7.188266 6.530936 10.535841 7.363985 28 C 6.071712 8.467164 7.875493 11.878821 8.740171 29 C 6.522820 8.911503 8.508111 12.900156 9.518451 30 C 5.828941 8.134678 7.910535 12.683254 9.047372 31 C 4.499865 6.781636 6.560176 11.427222 7.714893 32 H 7.058350 8.499316 7.730611 10.101957 8.036087 33 H 5.474570 7.183806 7.018305 11.441261 8.011373 34 H 2.471883 4.215834 3.205201 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825315 2.718741 2.721929 4.570633 2.155746 38 H 6.851517 5.050514 4.634702 2.667381 3.396670 39 H 6.157500 5.875935 4.619399 2.667712 3.397195 40 H 3.756134 4.032368 2.676901 4.580455 2.144324 41 H 4.848317 7.103292 6.269612 9.803097 6.921675 42 H 7.580029 9.971266 9.580130 13.922530 10.586924 43 H 6.474260 8.683994 8.601406 13.555843 9.809053 44 H 3.044831 4.662669 4.599770 9.536079 5.744261 45 H 2.631270 3.929355 3.454789 7.854777 4.314312 46 H 2.745178 4.782780 4.140795 8.473188 5.014643 47 H 2.699153 4.526664 4.395811 9.381788 5.560733 48 H 3.427843 5.713711 5.375100 10.150638 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015661 9.054202 9.000452 7.886283 6.675584 27 C 8.707180 9.619724 9.370677 8.140703 7.048283 28 C 10.084154 11.001228 10.734289 9.485980 8.414392 29 C 10.820539 11.834386 11.695283 10.506554 9.357658 30 C 10.279444 11.387139 11.408391 10.317642 9.086639 31 C 8.923389 10.050449 10.127075 9.085944 7.826839 32 H 8.961933 9.525568 9.241084 8.344379 7.703761 33 H 8.978465 10.028887 10.215441 9.381292 8.253516 34 H 5.150173 6.028424 5.845083 4.704540 3.519392 35 H 6.802328 8.064110 8.377914 7.511609 6.139757 36 H 2.910038 4.235253 5.267261 5.288771 4.294026 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287224 9.088083 8.706862 7.420467 6.425493 42 H 11.895121 12.900314 12.735459 11.527322 10.398121 43 H 10.990074 12.147990 12.254045 11.213279 9.952436 44 H 6.707647 7.877590 8.207146 7.446417 6.198561 45 H 5.309610 6.355443 6.568350 5.797431 4.631604 46 H 6.363195 7.338799 7.212701 6.061483 4.841789 47 H 6.749464 7.894714 8.044352 7.084321 5.783774 48 H 7.780927 8.868495 8.852809 7.736620 6.467074 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140960 5.140120 5.716551 6.264133 6.259535 33 H 3.391201 4.303513 4.732772 4.444647 3.555370 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038496 36 H 7.235020 8.256936 9.529088 9.938327 9.113063 37 H 8.325878 9.154303 10.513617 11.135333 10.472012 38 H 10.034651 10.647003 12.029406 12.830484 12.335088 39 H 8.102687 8.174872 9.471881 10.586628 10.537748 40 H 5.847141 6.099563 7.447765 8.446318 8.271518 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433352 5.668930 6.124807 5.451844 46 H 3.360048 3.611989 4.716925 5.485412 5.324403 47 H 3.996065 4.611344 5.522890 5.913113 5.448199 48 H 2.664160 3.039035 3.795498 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720932 0.000000 33 H 2.930137 4.152623 0.000000 34 H 4.416303 5.385354 5.244197 0.000000 35 H 2.803853 7.005385 4.399698 3.489749 0.000000 36 H 7.763242 9.346506 8.018264 5.252150 5.199634 37 H 9.097896 9.409825 9.050626 5.697511 6.828503 38 H 10.983867 10.346113 10.833127 7.058308 8.936541 39 H 9.378761 8.349707 9.753992 4.965083 8.038302 40 H 7.068468 7.169870 7.725730 2.692961 5.585123 41 H 3.358287 5.065730 5.002525 3.154102 4.414043 42 H 3.376724 6.948089 5.218376 6.904250 5.946839 43 H 2.129348 6.938526 3.783349 6.532513 4.530008 44 H 2.971428 5.153165 2.542289 3.533477 2.451455 45 H 4.131067 4.681267 3.705986 2.394664 3.255361 46 H 4.353233 7.438351 6.390439 2.554053 3.054014 47 H 4.500980 8.580172 6.691432 3.838814 2.508829 48 H 3.199625 7.596610 5.773583 3.653527 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264152 0.000000 38 H 4.686522 2.449512 0.000000 39 H 6.303701 4.943408 4.291270 0.000000 40 H 4.768308 4.285666 4.942265 2.466166 0.000000 41 H 8.176545 8.845167 10.139065 7.350641 5.424801 42 H 10.993525 12.213353 13.901181 11.568698 9.467847 43 H 9.609595 11.098038 13.062241 11.487163 9.183571 44 H 5.522777 6.718492 8.684788 7.984405 5.778442 45 H 4.826084 5.501502 7.205755 6.319727 4.273488 46 H 5.800391 6.802821 8.359027 6.286863 3.970149 47 H 5.429821 6.937272 8.818652 7.498665 5.131796 48 H 6.718289 8.072719 9.857306 7.990330 5.624776 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478132 7.181693 6.118547 1.767180 0.000000 46 H 3.372021 6.437120 6.187966 4.651479 4.331313 47 H 4.720726 6.816601 6.074779 4.767089 4.906078 48 H 3.316141 5.104183 4.705444 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704096 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974216558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575710408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000013 0.000014 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3054 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2750 392. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000036 0.000005430 0.000002088 2 9 0.000002800 0.000004166 0.000001914 3 9 -0.000002551 -0.000002214 -0.000001164 4 8 -0.000000918 -0.000001269 -0.000000673 5 7 0.000004623 -0.000001162 0.000000233 6 7 0.000004381 -0.000003541 -0.000000856 7 7 0.000007171 -0.000002878 -0.000000172 8 7 -0.000001456 0.000001229 0.000000210 9 7 -0.000003595 -0.000007224 -0.000003218 10 6 0.000005950 -0.000004513 -0.000000826 11 6 0.000006011 -0.000001032 0.000000421 12 6 0.000003017 0.000000614 0.000000628 13 6 0.000000090 0.000000722 0.000000348 14 6 -0.000001025 0.000003087 0.000000987 15 6 -0.000003858 0.000003268 0.000000728 16 6 -0.000000729 0.000002951 0.000001128 17 6 -0.000000341 0.000003778 0.000001375 18 6 -0.000001020 0.000001642 0.000000435 19 6 -0.000003086 -0.000005731 -0.000002566 20 6 -0.000001572 -0.000000304 -0.000000346 21 6 -0.000000908 -0.000000120 -0.000000152 22 6 -0.000001447 -0.000001895 -0.000000896 23 6 -0.000002593 -0.000003915 -0.000001845 24 6 -0.000003318 -0.000004065 -0.000001982 25 6 -0.000002837 -0.000002275 -0.000001240 26 6 0.000000273 0.000000785 0.000000398 27 6 -0.000001122 -0.000000783 -0.000000448 28 6 -0.000001250 -0.000000603 -0.000000391 29 6 0.000000060 0.000001041 0.000000397 30 6 0.000001352 0.000002725 0.000001178 31 6 0.000001306 0.000002638 0.000001150 32 1 0.000006317 -0.000006391 -0.000001594 33 1 0.000006542 0.000000929 0.000001197 34 1 -0.000001292 -0.000001141 -0.000000573 35 1 -0.000000100 0.000004561 0.000001719 36 1 0.000000048 0.000004584 0.000001740 37 1 0.000000085 0.000001359 0.000000550 38 1 -0.000000847 -0.000001760 -0.000000757 39 1 -0.000004281 -0.000005617 -0.000002692 40 1 -0.000003365 -0.000002427 -0.000001358 41 1 -0.000002163 -0.000002106 -0.000001082 42 1 -0.000000096 0.000001121 0.000000414 43 1 0.000002379 0.000004060 0.000001850 44 1 0.000003879 0.000002251 0.000001377 45 1 0.000002993 0.000000057 0.000000397 46 1 -0.000004786 0.000001719 0.000000022 47 1 -0.000004745 0.000004852 0.000001209 48 1 -0.000004011 0.000003397 0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007224 RMS 0.000002681 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 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 19 116 DE= 4.55D-13 DEPred=-1.63D-11 R=-2.78D-02 Trust test=-2.78D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00183 0.00239 0.00315 0.00389 0.00694 Eigenvalues --- 0.00901 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01803 0.01893 0.01970 0.02112 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02571 Eigenvalues --- 0.02592 0.02688 0.03486 0.03920 0.04730 Eigenvalues --- 0.04839 0.04990 0.05450 0.05467 0.05595 Eigenvalues --- 0.05698 0.05951 0.06029 0.06545 0.06980 Eigenvalues --- 0.07590 0.08431 0.08490 0.09626 0.12795 Eigenvalues --- 0.14795 0.15581 0.15903 0.15912 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16681 0.17218 Eigenvalues --- 0.19136 0.19599 0.21336 0.22052 0.22259 Eigenvalues --- 0.22920 0.22961 0.23202 0.23684 0.24094 Eigenvalues --- 0.24383 0.24659 0.24911 0.24999 0.25043 Eigenvalues --- 0.25338 0.25625 0.25869 0.26695 0.26870 Eigenvalues --- 0.29532 0.30065 0.30532 0.31100 0.32582 Eigenvalues --- 0.33755 0.34773 0.34968 0.34976 0.35058 Eigenvalues --- 0.35140 0.35222 0.35436 0.35855 0.35951 Eigenvalues --- 0.35987 0.36012 0.36050 0.36070 0.36183 Eigenvalues --- 0.36417 0.36495 0.36782 0.37496 0.38958 Eigenvalues --- 0.39411 0.40778 0.41884 0.42533 0.42970 Eigenvalues --- 0.43317 0.44009 0.46096 0.46205 0.46992 Eigenvalues --- 0.47173 0.47388 0.47631 0.48143 0.48378 Eigenvalues --- 0.48840 0.49624 0.50816 0.52274 0.52980 Eigenvalues --- 0.53532 0.53705 0.54702 0.55841 0.60390 Eigenvalues --- 0.63644 0.68813 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.77500936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82566923D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 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0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.959609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902447 8.102862 6.706419 2 9 0 -1.699271 11.030199 3.033322 3 9 0 2.320431 9.171555 -0.074989 4 8 0 1.177583 8.315596 4.491141 5 7 0 1.079842 11.286283 4.981156 6 7 0 2.365011 11.070273 5.328358 7 7 0 2.159988 13.023987 4.212442 8 7 0 -0.480229 7.326223 6.511742 9 7 0 3.576368 4.014612 12.029191 10 6 0 2.968604 12.139594 4.846947 11 6 0 0.978613 12.447411 4.314611 12 6 0 0.046893 10.313641 5.240530 13 6 0 0.063549 9.133603 4.239016 14 6 0 -1.257828 8.318820 4.395547 15 6 0 -1.261728 7.089072 3.486857 16 6 0 -1.427505 7.895021 5.824003 17 6 0 -2.170450 7.374830 8.072029 18 6 0 -0.877061 7.027925 7.795430 19 6 0 2.820372 4.524962 11.313526 20 6 0 0.069203 6.385526 8.712605 21 6 0 -0.208795 6.272118 10.078868 22 6 0 0.686807 5.661117 10.934426 23 6 0 1.889666 5.153236 10.432871 24 6 0 2.180766 5.263852 9.070547 25 6 0 1.275262 5.874590 8.223257 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221018 9.172599 1.994430 28 6 0 1.316974 9.629083 0.693062 29 6 0 0.422668 10.534039 0.153057 30 6 0 -0.605850 11.000356 0.960018 31 6 0 -0.699047 10.542223 2.258828 32 1 0 4.029078 12.289089 4.964776 33 1 0 0.039478 12.822863 3.943771 34 1 0 0.993769 7.855465 5.327938 35 1 0 -2.085064 8.974378 4.124952 36 1 0 -2.727329 7.232068 8.981702 37 1 0 -1.126515 6.675009 10.482832 38 1 0 0.465373 5.580080 11.988529 39 1 0 3.109693 4.870421 8.684145 40 1 0 1.494098 5.955034 7.169078 41 1 0 1.937961 8.466332 2.381124 42 1 0 0.532955 10.865641 -0.868445 43 1 0 -1.330825 11.713260 0.596405 44 1 0 -0.907586 10.831381 5.208794 45 1 0 0.198780 9.920680 6.242960 46 1 0 -0.410928 6.452189 3.721427 47 1 0 -2.176951 6.517098 3.627399 48 1 0 -1.196990 7.386890 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848565 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784173 0.000000 5 N 5.382316 3.403396 5.619230 3.012416 0.000000 6 N 6.200863 4.667675 5.727415 3.114348 1.348655 7 N 7.487700 4.501044 5.766198 4.817857 2.185693 8 N 2.551119 5.225410 7.391480 2.794643 4.523118 9 N 9.328490 12.568870 13.216755 9.004157 10.429988 10 C 7.363565 5.129235 5.784016 4.237607 2.076915 11 C 6.297498 3.289568 5.639175 4.140368 1.342665 12 C 3.966734 2.904188 5.893053 2.415000 1.442322 13 C 3.993449 2.856275 4.868839 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753040 3.991193 5.464005 2.909155 5.033136 16 C 1.731274 4.206079 7.104553 2.956330 4.300911 17 C 1.711941 6.242780 9.474710 4.991705 5.951248 18 C 2.538429 6.274703 8.761427 4.098535 5.466555 19 C 8.171747 11.458929 12.310120 7.975751 9.425700 20 C 3.975516 7.546837 9.489562 4.772257 6.241996 21 C 4.688368 8.631371 10.858386 6.109054 7.265611 22 C 6.059778 9.846210 11.670438 6.985918 8.199902 23 C 6.749154 10.108041 11.258222 6.768437 8.245682 24 C 6.283959 9.206168 9.946380 5.593789 7.362393 25 C 4.971845 7.897061 8.990175 4.460576 6.311563 26 C 5.203826 2.363852 3.615359 2.349413 2.870367 27 C 6.352177 3.613594 2.343332 2.640058 3.661711 28 C 7.502887 4.066654 1.343935 4.021204 4.603292 29 C 7.740386 3.611749 2.347312 4.930554 4.930345 30 C 6.833078 2.344152 3.602621 4.780941 4.369539 31 C 5.530508 1.355880 4.054957 3.669173 3.336037 32 H 8.282745 6.174893 6.167474 4.913654 3.115106 33 H 6.210118 2.658159 5.889417 4.680849 2.125935 34 H 4.140280 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348574 4.011810 36 H 2.442511 7.132035 10.548229 6.048761 6.850954 37 H 4.410668 8.648174 11.383398 6.625764 7.510013 38 H 6.753319 10.704448 12.722751 8.012560 9.057682 39 H 7.106751 9.643693 9.790053 5.760518 7.680867 40 H 4.914959 7.284187 7.969024 3.583822 5.777614 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764331 4.498188 2.587387 5.970213 5.890150 43 H 7.268923 2.557516 4.499190 5.745015 5.021919 44 H 3.696913 2.323568 6.410420 3.345464 2.051493 45 H 3.624482 3.890425 6.706644 2.569673 2.057496 46 H 4.224046 4.805361 5.409995 2.566732 5.213231 47 H 3.538553 4.577029 6.401583 3.903018 5.931652 48 H 4.648388 3.725023 4.678878 3.271173 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805657 12.011517 7.606904 0.000000 10 C 1.318912 1.355953 6.150978 10.861369 0.000000 11 C 2.201429 1.318532 5.760398 11.720716 2.082834 12 C 2.440057 3.587216 3.289149 9.910645 3.467768 13 C 3.199076 4.419373 2.954252 9.961466 4.224324 14 C 4.643877 5.818385 2.463370 10.008405 5.715313 15 C 5.691601 6.888965 3.133195 10.287416 6.727059 16 C 4.971023 6.463245 1.301480 8.865702 6.188442 17 C 6.461767 8.097042 2.300805 7.744424 7.714532 18 C 5.739169 7.616708 1.376340 6.843816 7.043568 19 C 8.880917 11.094816 6.465149 1.159381 9.991058 20 C 6.218578 8.288065 2.455724 5.377842 7.513929 21 C 7.225934 9.252774 3.729504 4.819497 8.479159 22 C 7.968898 10.078055 4.867718 3.501293 9.177944 23 C 7.829006 10.035713 5.070850 2.586439 9.009764 24 C 6.910315 9.155399 4.228682 3.501697 8.107732 25 C 6.046744 8.245196 2.849257 4.820762 7.315541 26 C 3.623589 4.165872 4.410380 11.311539 4.260272 27 C 4.003119 4.542514 5.168120 11.526012 4.471462 28 C 4.966023 4.962065 6.510771 12.850485 5.126921 29 C 5.553737 5.069195 7.179011 13.910116 5.576039 30 C 5.283304 4.724744 6.658579 13.741112 5.402112 31 C 4.369131 4.260264 5.336462 12.503955 4.764622 32 H 2.094474 2.144663 6.881642 10.889347 1.077422 33 H 3.224400 2.146904 6.089140 12.468716 3.140440 34 H 3.495039 5.414612 1.963202 8.144247 4.741844 35 H 5.064003 5.867491 3.314918 10.914582 6.006615 36 H 7.349195 8.954219 3.340512 7.705570 8.580423 37 H 7.620872 9.509386 4.075698 5.620147 8.854088 38 H 8.837914 10.897294 5.825664 3.482906 10.014768 39 H 7.089008 9.347659 4.861876 3.484182 8.221002 40 H 5.505671 7.691242 2.492030 5.632210 6.768695 41 H 3.955890 4.916832 4.920315 10.751157 4.542616 42 H 6.465190 5.755094 8.247496 14.918042 6.342007 43 H 6.038545 5.194180 7.413557 14.630732 6.060855 44 H 3.283483 3.900033 3.763834 10.634473 4.106971 45 H 2.617368 4.195218 2.695275 8.931417 3.813706 46 H 5.622701 7.073842 2.924824 9.532012 6.710783 47 H 6.652375 7.841616 3.442817 10.485859 7.718582 48 H 5.881066 6.795666 4.132944 11.228259 6.762007 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438660 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477758 17 C 7.054493 4.644416 4.772423 3.903910 4.683079 18 C 6.703019 4.263465 4.238715 3.656583 4.326142 19 C 10.730429 8.836417 8.881911 8.881638 9.192113 20 C 7.544258 5.242698 5.250234 4.912802 5.438271 21 C 8.530583 6.309421 6.508928 6.131035 6.725376 22 C 9.484772 7.380780 7.568033 7.321333 7.829567 23 C 9.563896 7.548907 7.585635 7.508456 7.869297 24 C 8.698714 6.687512 6.542268 6.558382 6.808802 25 C 7.652940 5.487324 5.288061 5.200208 5.508608 26 C 3.288786 2.527655 1.516856 2.516161 3.004352 27 C 4.020745 3.635617 2.525752 3.555135 3.568257 28 C 4.601421 4.770869 3.793463 4.696252 4.572379 29 C 4.613957 5.106091 4.334196 5.072474 5.081261 30 C 3.982184 4.384111 3.832061 4.406651 4.702471 31 C 3.266578 3.082081 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824506 3.701134 4.708876 5.897311 34 H 4.702449 2.635686 1.919557 2.480673 3.010681 35 H 4.635088 2.753793 2.157521 1.089632 2.153933 36 H 7.919315 5.584690 5.822190 4.936930 5.688739 37 H 8.706270 6.488317 6.815143 6.306694 7.009521 38 H 10.310804 8.253315 8.534866 8.253695 8.805586 39 H 9.002506 7.132172 6.871164 7.025580 7.144476 40 H 7.110883 4.981079 4.553573 4.566514 4.737020 41 H 4.528543 3.894212 2.722211 3.780572 3.654791 42 H 5.437341 6.153092 5.413544 6.115784 6.037551 43 H 4.438191 5.042315 4.676273 5.095198 5.453679 44 H 2.639861 1.086321 2.183123 2.664020 4.134653 45 H 3.272772 1.087361 2.157214 2.846155 4.212741 46 H 6.182667 4.174695 2.771823 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818011 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964652 4.392499 3.763927 2.446766 2.417166 23 C 6.305765 5.195536 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417639 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259294 6.735350 27 C 4.828303 7.188271 6.530940 10.535845 7.363989 28 C 6.071712 8.467168 7.875496 11.878826 8.740175 29 C 6.522820 8.911509 8.508114 12.900158 9.518454 30 C 5.828942 8.134685 7.910539 12.683251 9.047373 31 C 4.499867 6.781645 6.560179 11.427218 7.714893 32 H 7.058357 8.499359 7.730631 10.101944 8.036099 33 H 5.474572 7.183826 7.018307 11.441233 8.011365 34 H 2.471885 4.215843 3.205207 7.089146 3.804144 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718735 2.721930 4.570632 2.155747 38 H 6.851520 5.050511 4.634702 2.667381 3.396671 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756133 4.032375 2.676903 4.580454 2.144324 41 H 4.848316 7.103296 6.269615 9.803104 6.921680 42 H 7.580029 9.971270 9.580133 13.922533 10.586927 43 H 6.474263 8.684003 8.601409 13.555839 9.809054 44 H 3.044833 4.662691 4.599771 9.536056 5.744253 45 H 2.631278 3.929389 3.454798 7.854754 4.314308 46 H 2.745180 4.782773 4.140803 8.473220 5.014661 47 H 2.699150 4.526642 4.395810 9.381812 5.560741 48 H 3.427842 5.713701 5.375104 10.150664 6.475183 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015680 9.054217 9.000452 7.886266 6.675566 27 C 8.707198 9.619741 9.370681 8.140691 7.048269 28 C 10.084173 11.001245 10.734293 9.485970 8.414380 29 C 10.820557 11.834402 11.695286 10.506542 9.357645 30 C 10.279461 11.387153 11.408389 10.317625 9.086622 31 C 8.923406 10.050462 10.127072 9.085926 7.826820 32 H 8.962000 9.525624 9.241079 8.344313 7.703700 33 H 8.978492 10.028903 10.215419 9.381236 8.253463 34 H 5.150193 6.028441 5.845084 4.704524 3.519371 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910032 4.235250 5.267264 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287243 9.088101 8.706868 7.420459 6.425481 42 H 11.895138 12.900330 12.735461 11.527311 10.398108 43 H 10.990090 12.148002 12.254042 11.213261 9.952418 44 H 6.707668 7.877600 8.207127 7.446371 6.198515 45 H 5.309644 6.355463 6.568331 5.797376 4.631548 46 H 6.363202 7.338812 7.212731 6.061526 4.841831 47 H 6.749452 7.894711 8.044373 7.084362 5.783814 48 H 7.780930 8.868504 8.852832 7.736652 6.467104 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140946 5.140104 5.716528 6.264107 6.259512 33 H 3.391216 4.303533 4.732794 4.444668 3.555386 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949466 4.038498 36 H 7.235029 8.256941 9.529093 9.938333 9.113072 37 H 8.325911 9.154334 10.513647 11.135364 10.472043 38 H 10.034675 10.647028 12.029431 12.830508 12.335111 39 H 8.102656 8.174847 9.471859 10.586603 10.537719 40 H 5.847104 6.099531 7.447737 8.446289 8.271486 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236265 4.262827 45 H 3.443816 4.433351 5.668929 6.124807 5.451844 46 H 3.360042 3.611980 4.716915 5.485403 5.324396 47 H 3.996064 4.611342 5.522888 5.913112 5.448200 48 H 2.664159 3.039035 3.795497 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720915 0.000000 33 H 2.930149 4.152623 0.000000 34 H 4.416303 5.385351 5.244200 0.000000 35 H 2.803854 7.005380 4.399698 3.489750 0.000000 36 H 7.763253 9.346560 8.018289 5.252160 5.199632 37 H 9.097929 9.409940 9.050688 5.697544 6.828510 38 H 10.983889 10.346202 10.833163 7.058332 8.936545 39 H 9.378729 8.349587 9.753907 4.965053 8.038297 40 H 7.068433 7.169750 7.725645 2.692909 5.585117 41 H 3.358287 5.065718 5.002546 3.154103 4.414043 42 H 3.376724 6.948061 5.218397 6.904250 5.946840 43 H 2.129348 6.938502 3.783360 6.532513 4.530010 44 H 2.971431 5.153166 2.542285 3.533472 2.451454 45 H 4.131067 4.681271 3.705983 2.394658 3.255363 46 H 4.353227 7.438344 6.390445 2.554062 3.054014 47 H 4.500980 8.580167 6.691437 3.838819 2.508830 48 H 3.199622 7.596602 5.773590 3.653537 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264135 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303709 4.943407 4.291270 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176549 8.845197 10.139092 7.350620 5.424770 42 H 10.993530 12.213383 13.901205 11.568675 9.467821 43 H 9.609605 11.098070 13.062263 11.487132 9.183539 44 H 5.522803 6.718544 8.684814 7.984338 5.778370 45 H 4.826123 5.501572 7.205793 6.319646 4.273393 46 H 5.800380 6.802816 8.359034 6.286918 3.970211 47 H 5.429793 6.937241 8.818638 7.498723 5.131862 48 H 6.718274 8.072712 9.857310 7.990372 5.624819 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656856 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767179 0.000000 46 H 3.372012 6.437111 6.187960 4.651478 4.331316 47 H 4.720722 6.816600 6.074781 4.767089 4.906081 48 H 3.316143 5.104180 4.705439 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971879605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573373487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000107 0.000005419 0.000002037 2 9 0.000002788 0.000004144 0.000001959 3 9 -0.000002495 -0.000002228 -0.000001220 4 8 -0.000000960 -0.000001263 -0.000000515 5 7 0.000004391 -0.000001175 0.000000064 6 7 0.000004464 -0.000003558 -0.000000632 7 7 0.000007029 -0.000002983 -0.000000179 8 7 -0.000001474 0.000001184 0.000000305 9 7 -0.000003569 -0.000007234 -0.000003220 10 6 0.000005971 -0.000004471 -0.000000984 11 6 0.000006189 -0.000000848 0.000000466 12 6 0.000002960 0.000000459 0.000000541 13 6 0.000000271 0.000000966 0.000000269 14 6 -0.000001025 0.000003067 0.000001029 15 6 -0.000003852 0.000003276 0.000000768 16 6 -0.000000948 0.000002958 0.000000978 17 6 -0.000000190 0.000003800 0.000001423 18 6 -0.000001101 0.000001531 0.000000515 19 6 -0.000003121 -0.000005751 -0.000002551 20 6 -0.000001649 -0.000000250 -0.000000326 21 6 -0.000000835 -0.000000131 -0.000000180 22 6 -0.000001390 -0.000001858 -0.000000928 23 6 -0.000002691 -0.000003855 -0.000001797 24 6 -0.000003392 -0.000004085 -0.000002045 25 6 -0.000002797 -0.000002327 -0.000001215 26 6 0.000000169 0.000000897 0.000000309 27 6 -0.000001177 -0.000000770 -0.000000386 28 6 -0.000001330 -0.000000575 -0.000000372 29 6 0.000000031 0.000001075 0.000000375 30 6 0.000001366 0.000002668 0.000001271 31 6 0.000001509 0.000002516 0.000001119 32 1 0.000006301 -0.000006370 -0.000001568 33 1 0.000006625 0.000000867 0.000001230 34 1 -0.000001258 -0.000001124 -0.000000647 35 1 -0.000000114 0.000004561 0.000001721 36 1 0.000000092 0.000004564 0.000001760 37 1 0.000000088 0.000001445 0.000000555 38 1 -0.000000824 -0.000001736 -0.000000776 39 1 -0.000004273 -0.000005649 -0.000002698 40 1 -0.000003382 -0.000002451 -0.000001372 41 1 -0.000002150 -0.000002088 -0.000001079 42 1 -0.000000087 0.000001115 0.000000419 43 1 0.000002361 0.000004066 0.000001850 44 1 0.000003920 0.000002239 0.000001360 45 1 0.000003014 0.000000026 0.000000396 46 1 -0.000004816 0.000001720 0.000000010 47 1 -0.000004750 0.000004843 0.000001204 48 1 -0.000003995 0.000003375 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007234 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000037 Search for a local minimum. Step number 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 19 117 DE= -4.55D-12 DEPred=-1.96D-11 R= 2.32D-01 Trust test= 2.32D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00220 0.00236 0.00301 0.00379 0.00698 Eigenvalues --- 0.00899 0.01146 0.01388 0.01692 0.01770 Eigenvalues --- 0.01804 0.01892 0.01971 0.02112 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02309 0.02313 0.02321 0.02336 0.02558 Eigenvalues --- 0.02594 0.02689 0.03486 0.03917 0.04731 Eigenvalues --- 0.04840 0.04995 0.05445 0.05466 0.05596 Eigenvalues --- 0.05698 0.05908 0.05971 0.06543 0.06979 Eigenvalues --- 0.07595 0.08429 0.08492 0.09626 0.12794 Eigenvalues --- 0.14794 0.15566 0.15901 0.15912 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16086 0.16184 0.16680 0.17230 Eigenvalues --- 0.19143 0.19572 0.21274 0.22053 0.22258 Eigenvalues --- 0.22920 0.22962 0.23217 0.23684 0.24095 Eigenvalues --- 0.24372 0.24647 0.24911 0.25000 0.25052 Eigenvalues --- 0.25338 0.25619 0.25869 0.26703 0.26862 Eigenvalues --- 0.29536 0.30065 0.30528 0.31095 0.32537 Eigenvalues --- 0.33752 0.34767 0.34968 0.34974 0.35058 Eigenvalues --- 0.35138 0.35218 0.35433 0.35855 0.35951 Eigenvalues --- 0.35987 0.36012 0.36051 0.36071 0.36179 Eigenvalues --- 0.36416 0.36494 0.36783 0.37481 0.38953 Eigenvalues --- 0.39413 0.40770 0.41876 0.42535 0.42971 Eigenvalues --- 0.43312 0.43980 0.46107 0.46211 0.46964 Eigenvalues --- 0.47162 0.47383 0.47629 0.48148 0.48376 Eigenvalues --- 0.48840 0.49617 0.50801 0.52265 0.52957 Eigenvalues --- 0.53505 0.53700 0.54697 0.55845 0.60391 Eigenvalues --- 0.63635 0.68815 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.03029492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20433336D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13299 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24162 -0.00000 0.00000 0.00001 0.00001 1.24163 D6 -0.85336 0.00000 0.00000 0.00001 0.00001 -0.85335 D7 -2.93646 -0.00000 0.00000 0.00001 0.00001 -2.93645 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D11 -3.13736 0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 0.00000 0.00000 0.00000 0.00000 -3.07208 D13 0.08193 0.00000 0.00000 -0.00000 -0.00000 0.08193 D14 -1.34927 -0.00000 0.00000 -0.00001 -0.00001 -1.34929 D15 2.79536 -0.00000 0.00000 -0.00001 -0.00001 2.79535 D16 0.74828 -0.00000 0.00000 -0.00001 -0.00001 0.74826 D17 1.70619 -0.00000 0.00000 -0.00001 -0.00001 1.70617 D18 -0.43236 -0.00000 0.00000 -0.00001 -0.00001 -0.43238 D19 -2.47945 -0.00000 0.00000 -0.00001 -0.00001 -2.47946 D20 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D21 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D24 0.00591 -0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D26 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D27 -3.13873 -0.00000 0.00000 -0.00001 -0.00001 -3.13874 D28 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D29 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0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.642127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102889 6.706426 2 9 0 -1.699284 11.030184 3.033309 3 9 0 2.320450 9.171569 -0.074979 4 8 0 1.177588 8.315612 4.491150 5 7 0 1.079822 11.286294 4.981163 6 7 0 2.364987 11.070297 5.328392 7 7 0 2.159972 13.023997 4.212449 8 7 0 -0.480229 7.326213 6.511737 9 7 0 3.576359 4.014575 12.029174 10 6 0 2.968582 12.139616 4.846981 11 6 0 0.978599 12.447413 4.314602 12 6 0 0.046875 10.313646 5.240527 13 6 0 0.063548 9.133607 4.239016 14 6 0 -1.257823 8.318812 4.395543 15 6 0 -1.261706 7.089060 3.486860 16 6 0 -1.427502 7.895019 5.824000 17 6 0 -2.170436 7.374859 8.072037 18 6 0 -0.877055 7.027933 7.795431 19 6 0 2.820365 4.524933 11.313512 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208765 6.272168 10.078875 22 6 0 0.686835 5.661158 10.934429 23 6 0 1.889663 5.153218 10.432861 24 6 0 2.180737 5.263785 9.070527 25 6 0 1.275237 5.874534 8.223241 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221028 9.172609 1.994435 28 6 0 1.316985 9.629089 0.693067 29 6 0 0.422673 10.534036 0.153054 30 6 0 -0.605854 11.000345 0.960010 31 6 0 -0.699052 10.542215 2.258821 32 1 0 4.029052 12.289120 4.964829 33 1 0 0.039468 12.822854 3.943741 34 1 0 0.993772 7.855474 5.327942 35 1 0 -2.085063 8.974362 4.124941 36 1 0 -2.727310 7.232110 8.981715 37 1 0 -1.126460 6.675107 10.482847 38 1 0 0.465422 5.580158 11.988539 39 1 0 3.109641 4.870309 8.684116 40 1 0 1.494050 5.954941 7.169054 41 1 0 1.937976 8.466350 2.381135 42 1 0 0.532961 10.865636 -0.868448 43 1 0 -1.330834 11.713241 0.596392 44 1 0 -0.907606 10.831382 5.208781 45 1 0 0.198756 9.920689 6.242959 46 1 0 -0.410905 6.452184 3.721441 47 1 0 -2.176928 6.517081 3.627395 48 1 0 -1.196960 7.386874 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848547 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382282 3.403404 5.619233 3.012411 0.000000 6 N 6.200823 4.667688 5.727439 3.114350 1.348655 7 N 7.487668 4.501058 5.766194 4.817845 2.185693 8 N 2.551119 5.225414 7.391479 2.794645 4.523124 9 N 9.328489 12.568881 13.216747 9.004156 10.430007 10 C 7.363527 5.129251 5.784035 4.237603 2.076915 11 C 6.297470 3.289576 5.639161 4.140356 1.342665 12 C 3.966703 2.904188 5.893054 2.414999 1.442322 13 C 3.993437 2.856275 4.868840 1.404911 2.493523 14 C 2.844565 3.066285 5.789370 2.437289 3.822758 15 C 3.753058 3.991195 5.464008 2.909156 5.033137 16 C 1.731274 4.206076 7.104553 2.956330 4.300906 17 C 1.711941 6.242769 9.474708 4.991697 5.951219 18 C 2.538429 6.274701 8.761425 4.098530 5.466545 19 C 8.171746 11.458939 12.310112 7.975751 9.425717 20 C 3.975516 7.546838 9.489558 4.772254 6.241995 21 C 4.688369 8.631359 10.858370 6.109035 7.265575 22 C 6.059778 9.846203 11.670422 6.985902 8.199877 23 C 6.749153 10.108048 11.258215 6.768435 8.245694 24 C 6.283956 9.206189 9.946385 5.593805 7.362440 25 C 4.971843 7.897081 8.990181 4.460595 6.311608 26 C 5.203817 2.363852 3.615359 2.349414 2.870370 27 C 6.352173 3.613594 2.343332 2.640059 3.661713 28 C 7.502884 4.066654 1.343935 4.021204 4.603296 29 C 7.740380 3.611749 2.347312 4.930555 4.930352 30 C 6.833069 2.344152 3.602620 4.780941 4.369547 31 C 5.530497 1.355880 4.054957 3.669173 3.336045 32 H 8.282704 6.174911 6.167504 4.913653 3.115106 33 H 6.210096 2.658160 5.889386 4.680834 2.125935 34 H 4.140272 4.753596 5.716969 0.972490 3.449374 35 H 2.844579 2.359425 6.089890 3.348575 4.011813 36 H 2.442512 7.132022 10.548227 6.048751 6.850919 37 H 4.410669 8.648147 11.383374 6.625733 7.509944 38 H 6.753321 10.704433 12.722729 8.012537 9.057638 39 H 7.106748 9.643725 9.790066 5.760548 7.680943 40 H 4.914954 7.284220 7.969043 3.583865 5.777696 41 H 6.501524 4.497581 2.583818 2.247904 3.930477 42 H 8.764326 4.498188 2.587387 5.970213 5.890157 43 H 7.268912 2.557516 4.499190 5.745015 5.021928 44 H 3.696884 2.323565 6.410417 3.345464 2.051494 45 H 3.624441 3.890423 6.706646 2.569673 2.057495 46 H 4.224060 4.805364 5.410005 2.566735 5.213232 47 H 3.538584 4.577027 6.401585 3.903020 5.931652 48 H 4.648407 3.725027 4.678877 3.271169 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687460 0.000000 9 N 9.805667 12.011537 7.606902 0.000000 10 C 1.318912 1.355953 6.150980 10.861380 0.000000 11 C 2.201430 1.318532 5.760406 11.720740 2.082834 12 C 2.440057 3.587216 3.289160 9.910665 3.467768 13 C 3.199082 4.419370 2.954256 9.961471 4.224327 14 C 4.643880 5.818385 2.463368 10.008401 5.715316 15 C 5.691607 6.888965 3.133183 10.287394 6.727063 16 C 4.971014 6.463240 1.301480 8.865701 6.188435 17 C 6.461726 8.097012 2.300805 7.744423 7.714493 18 C 5.739148 7.616697 1.376340 6.843815 7.043549 19 C 8.880924 11.094832 6.465148 1.159381 9.991066 20 C 6.218565 8.288061 2.455724 5.377841 7.513917 21 C 7.225879 9.252732 3.729501 4.819497 8.479103 22 C 7.968854 10.078023 4.867715 3.501293 9.177899 23 C 7.829007 10.035723 5.070848 2.586439 9.009766 24 C 6.910361 9.155448 4.228682 3.501697 8.107780 25 C 6.046789 8.245242 2.849259 4.820761 7.315586 26 C 3.623605 4.165872 4.410382 11.311541 4.260284 27 C 4.003140 4.542509 5.168120 11.526009 4.471475 28 C 4.966047 4.962064 6.510771 12.850481 5.126940 29 C 5.553762 5.069201 7.179011 13.910116 5.576063 30 C 5.283327 4.724756 6.658581 13.741116 5.402136 31 C 4.369150 4.260273 5.336464 12.503960 4.764640 32 H 2.094475 2.144663 6.881641 10.889353 1.077422 33 H 3.224400 2.146904 6.089151 12.468745 3.140440 34 H 3.495041 5.414607 1.963203 8.144248 4.741842 35 H 5.064008 5.867497 3.314919 10.914582 6.006621 36 H 7.349145 8.954182 3.340512 7.705568 8.580375 37 H 7.620781 9.509307 4.075693 5.620148 8.853995 38 H 8.837846 10.897238 5.825661 3.482906 10.014697 39 H 7.089093 9.347743 4.861878 3.484181 8.221090 40 H 5.505763 7.691327 2.492033 5.632211 6.768787 41 H 3.955906 4.916822 4.920315 10.751151 4.542623 42 H 6.465217 5.755102 8.247496 14.918041 6.342034 43 H 6.038567 5.194197 7.413559 14.630739 6.060881 44 H 3.283482 3.900035 3.763848 10.634498 4.106971 45 H 2.617362 4.195219 2.695286 8.931442 3.813703 46 H 5.622707 7.073841 2.924806 9.531980 6.710786 47 H 6.652379 7.841616 3.442806 10.485835 7.718585 48 H 5.881074 6.795666 4.132933 11.228233 6.762013 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549943 1.529056 0.000000 16 C 5.365808 2.892056 2.503898 1.499627 2.477758 17 C 7.054470 4.644393 4.772413 3.903910 4.683089 18 C 6.703013 4.263460 4.238712 3.656581 4.326139 19 C 10.730449 8.836436 8.881915 8.881634 9.192091 20 C 7.544261 5.242703 5.250234 4.912800 5.438260 21 C 8.530553 6.309398 6.508912 6.131030 6.725375 22 C 9.484751 7.380767 7.568022 7.321329 7.829560 23 C 9.563912 7.548921 7.585638 7.508452 7.869278 24 C 8.698763 6.687553 6.542286 6.558381 6.808773 25 C 7.652986 5.487365 5.288081 5.200207 5.508581 26 C 3.288779 2.527655 1.516856 2.516161 3.004355 27 C 4.020732 3.635617 2.525752 3.555136 3.568259 28 C 4.601410 4.770869 3.793463 4.696253 4.572381 29 C 4.613951 5.106092 4.334196 5.072474 5.081264 30 C 3.982184 4.384112 3.832060 4.406651 4.702473 31 C 3.266578 3.082081 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119501 6.636150 7.564201 33 H 1.077247 2.824506 3.701123 4.708873 5.897304 34 H 4.702445 2.635691 1.919558 2.480671 3.010674 35 H 4.635092 2.753793 2.157522 1.089632 2.153933 36 H 7.919287 5.584663 5.822180 4.936931 5.688752 37 H 8.706207 6.488267 6.815113 6.306686 7.009529 38 H 10.310764 8.253288 8.534847 8.253689 8.805584 39 H 9.002583 7.132234 6.871194 7.025580 7.144439 40 H 7.110962 4.981149 4.553611 4.566514 4.736979 41 H 4.528527 3.894212 2.722211 3.780574 3.654794 42 H 5.437336 6.153092 5.413544 6.115784 6.037554 43 H 4.438195 5.042315 4.676272 5.095197 5.453680 44 H 2.639865 1.086321 2.183122 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212737 46 H 6.182664 4.174695 2.771826 2.157773 1.088349 47 H 6.752662 4.686299 3.498574 2.163571 1.088366 48 H 5.818008 4.236220 2.805291 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496379 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195534 4.257384 1.427059 2.791403 24 C 5.521116 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192042 5.723100 10.259296 6.735349 27 C 4.828303 7.188267 6.530937 10.535842 7.363986 28 C 6.071712 8.467164 7.875493 11.878822 8.740172 29 C 6.522820 8.911504 8.508112 12.900157 9.518452 30 C 5.828941 8.134678 7.910536 12.683254 9.047372 31 C 4.499865 6.781637 6.560176 11.427222 7.714893 32 H 7.058349 8.499315 7.730607 10.101946 8.036081 33 H 5.474572 7.183812 7.018308 11.441259 8.011374 34 H 2.471883 4.215835 3.205202 7.089146 3.804141 35 H 2.117586 4.259726 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825316 2.718740 2.721929 4.570633 2.155746 38 H 6.851517 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848317 7.103293 6.269612 9.803098 6.921676 42 H 7.580029 9.971266 9.580130 13.922531 10.586924 43 H 6.474261 8.683995 8.601406 13.555844 9.809053 44 H 3.044834 4.662673 4.599773 9.536079 5.744263 45 H 2.631270 3.929357 3.454790 7.854777 4.314312 46 H 2.745177 4.782779 4.140794 8.473190 5.014643 47 H 2.699152 4.526662 4.395812 9.381790 5.560734 48 H 3.427843 5.713710 5.375100 10.150640 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015665 9.054205 9.000452 7.886281 6.675582 27 C 8.707182 9.619727 9.370678 8.140701 7.048280 28 C 10.084157 11.001231 10.734289 9.485978 8.414389 29 C 10.820542 11.834389 11.695284 10.506552 9.357656 30 C 10.279447 11.387142 11.408391 10.317640 9.086636 31 C 8.923392 10.050452 10.127075 9.085942 7.826836 32 H 8.961935 9.525568 9.241075 8.344361 7.703744 33 H 8.978473 10.028894 10.215440 9.381284 8.253508 34 H 5.150176 6.028427 5.845084 4.704538 3.519389 35 H 6.802329 8.064111 8.377914 7.511608 6.139757 36 H 2.910037 4.235252 5.267262 5.288772 4.294027 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287227 9.088085 8.706863 7.420466 6.425491 42 H 11.895124 12.900317 12.735459 11.527320 10.398119 43 H 10.990077 12.147993 12.254045 11.213277 9.952433 44 H 6.707654 7.877595 8.207147 7.446414 6.198557 45 H 5.309616 6.355448 6.568349 5.797425 4.631597 46 H 6.363194 7.338798 7.212703 6.061487 4.841793 47 H 6.749462 7.894713 8.044355 7.084326 5.783779 48 H 7.780926 8.868495 8.852810 7.736622 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140963 5.140124 5.716557 6.264141 6.259543 33 H 3.391196 4.303506 4.732765 4.444642 3.555367 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038496 36 H 7.235020 8.256936 9.529088 9.938328 9.113064 37 H 8.325883 9.154308 10.513621 11.135338 10.472017 38 H 10.034655 10.647007 12.029410 12.830488 12.335093 39 H 8.102682 8.174868 9.471878 10.586624 10.537744 40 H 5.847135 6.099558 7.447760 8.446313 8.271513 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175518 5.236261 4.262823 45 H 3.443816 4.433353 5.668930 6.124808 5.451844 46 H 3.360049 3.611989 4.716925 5.485412 5.324403 47 H 3.996065 4.611343 5.522889 5.913111 5.448198 48 H 2.664159 3.039034 3.795497 4.215039 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720938 0.000000 33 H 2.930134 4.152623 0.000000 34 H 4.416303 5.385350 5.244194 0.000000 35 H 2.803853 7.005387 4.399700 3.489750 0.000000 36 H 7.763243 9.346505 8.018271 5.252151 5.199633 37 H 9.097902 9.409834 9.050641 5.697517 6.828504 38 H 10.983871 10.346117 10.833138 7.058312 8.936542 39 H 9.378756 8.349681 9.753978 4.965079 8.038301 40 H 7.068463 7.169844 7.725716 2.692953 5.585122 41 H 3.358287 5.065732 5.002519 3.154102 4.414043 42 H 3.376724 6.948099 5.218371 6.904250 5.946839 43 H 2.129348 6.938535 3.783347 6.532513 4.530008 44 H 2.971427 5.153165 2.542291 3.533478 2.451456 45 H 4.131067 4.681266 3.705988 2.394664 3.255360 46 H 4.353233 7.438350 6.390438 2.554054 3.054014 47 H 4.500979 8.580172 6.691432 3.838814 2.508829 48 H 3.199625 7.596612 5.773581 3.653527 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264149 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303702 4.943408 4.291270 0.000000 40 H 4.768310 4.285667 4.942264 2.466166 0.000000 41 H 8.176546 8.845171 10.139070 7.350638 5.424796 42 H 10.993525 12.213358 13.901185 11.568694 9.467843 43 H 9.609596 11.098043 13.062246 11.487159 9.183566 44 H 5.522781 6.718504 8.684796 7.984398 5.778434 45 H 4.826086 5.501513 7.205762 6.319717 4.273475 46 H 5.800389 6.802818 8.359025 6.286869 3.970156 47 H 5.429819 6.937267 8.818649 7.498673 5.131805 48 H 6.718287 8.072717 9.857305 7.990334 5.624780 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372021 6.437120 6.187966 4.651480 4.331312 47 H 4.720725 6.816599 6.074778 4.767090 4.906077 48 H 3.316140 5.104182 4.705443 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973900949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575394807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1364 31. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000080 0.000005387 0.000002101 2 9 0.000002797 0.000004176 0.000001920 3 9 -0.000002601 -0.000002190 -0.000001126 4 8 -0.000000987 -0.000001250 -0.000000666 5 7 0.000004638 -0.000001309 0.000000184 6 7 0.000004336 -0.000003492 -0.000000798 7 7 0.000007129 -0.000002927 -0.000000167 8 7 -0.000001362 0.000001227 0.000000189 9 7 -0.000003587 -0.000007218 -0.000003226 10 6 0.000005934 -0.000004472 -0.000000902 11 6 0.000006127 -0.000000899 0.000000497 12 6 0.000003065 0.000000655 0.000000643 13 6 0.000000160 0.000000575 0.000000372 14 6 -0.000001026 0.000003117 0.000001012 15 6 -0.000003873 0.000003268 0.000000706 16 6 -0.000000806 0.000003000 0.000001104 17 6 -0.000000405 0.000003809 0.000001420 18 6 -0.000001071 0.000001642 0.000000389 19 6 -0.000003135 -0.000005717 -0.000002573 20 6 -0.000001564 -0.000000327 -0.000000309 21 6 -0.000000939 -0.000000109 -0.000000111 22 6 -0.000001446 -0.000001900 -0.000000888 23 6 -0.000002534 -0.000003943 -0.000001830 24 6 -0.000003311 -0.000004072 -0.000001965 25 6 -0.000002805 -0.000002285 -0.000001281 26 6 0.000000235 0.000000823 0.000000382 27 6 -0.000001132 -0.000000781 -0.000000456 28 6 -0.000001150 -0.000000649 -0.000000477 29 6 0.000000021 0.000001069 0.000000431 30 6 0.000001342 0.000002732 0.000001180 31 6 0.000001317 0.000002618 0.000001111 32 1 0.000006296 -0.000006405 -0.000001597 33 1 0.000006514 0.000000921 0.000001187 34 1 -0.000001296 -0.000001132 -0.000000568 35 1 -0.000000073 0.000004560 0.000001708 36 1 0.000000056 0.000004583 0.000001731 37 1 0.000000096 0.000001366 0.000000538 38 1 -0.000000850 -0.000001755 -0.000000751 39 1 -0.000004279 -0.000005617 -0.000002698 40 1 -0.000003373 -0.000002425 -0.000001365 41 1 -0.000002163 -0.000002109 -0.000001072 42 1 -0.000000089 0.000001122 0.000000405 43 1 0.000002389 0.000004055 0.000001852 44 1 0.000003870 0.000002251 0.000001371 45 1 0.000002974 0.000000062 0.000000422 46 1 -0.000004771 0.000001714 0.000000025 47 1 -0.000004736 0.000004856 0.000001212 48 1 -0.000004013 0.000003398 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007218 RMS 0.000002681 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 0.000000039 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 19 118 DE= -1.32D-11 DEPred=-1.64D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.20374389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -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 0.000224 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.713674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902448 8.102859 6.706418 2 9 0 -1.699270 11.030201 3.033324 3 9 0 2.320429 9.171556 -0.074991 4 8 0 1.177582 8.315594 4.491139 5 7 0 1.079843 11.286281 4.981157 6 7 0 2.365013 11.070270 5.328357 7 7 0 2.159990 13.023985 4.212442 8 7 0 -0.480229 7.326222 6.511742 9 7 0 3.576369 4.014617 12.029193 10 6 0 2.968606 12.139590 4.846945 11 6 0 0.978614 12.447410 4.314613 12 6 0 0.046894 10.313639 5.240530 13 6 0 0.063549 9.133602 4.239015 14 6 0 -1.257828 8.318819 4.395547 15 6 0 -1.261729 7.089072 3.486856 16 6 0 -1.427505 7.895019 5.824002 17 6 0 -2.170451 7.374828 8.072028 18 6 0 -0.877062 7.027924 7.795430 19 6 0 2.820372 4.524966 11.313528 20 6 0 0.069203 6.385526 8.712605 21 6 0 -0.208797 6.272117 10.078868 22 6 0 0.686806 5.661117 10.934426 23 6 0 1.889666 5.153239 10.432872 24 6 0 2.180768 5.263856 9.070548 25 6 0 1.275264 5.874594 8.223258 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221017 9.172599 1.994429 28 6 0 1.316972 9.629083 0.693061 29 6 0 0.422667 10.534041 0.153057 30 6 0 -0.605850 11.000358 0.960019 31 6 0 -0.699046 10.542224 2.258829 32 1 0 4.029081 12.289084 4.964772 33 1 0 0.039479 12.822864 3.943777 34 1 0 0.993769 7.855463 5.327936 35 1 0 -2.085064 8.974378 4.124952 36 1 0 -2.727330 7.232065 8.981701 37 1 0 -1.126518 6.675006 10.482830 38 1 0 0.465371 5.580078 11.988528 39 1 0 3.109696 4.870428 8.684148 40 1 0 1.494100 5.955039 7.169079 41 1 0 1.937960 8.466331 2.381123 42 1 0 0.532954 10.865644 -0.868444 43 1 0 -1.330825 11.713263 0.596407 44 1 0 -0.907585 10.831380 5.208795 45 1 0 0.198782 9.920677 6.242960 46 1 0 -0.410930 6.452188 3.721427 47 1 0 -2.176953 6.517099 3.627397 48 1 0 -1.196990 7.386890 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848565 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647511 4.215518 4.784173 0.000000 5 N 5.382318 3.403395 5.619230 3.012416 0.000000 6 N 6.200865 4.667673 5.727414 3.114348 1.348655 7 N 7.487701 4.501043 5.766198 4.817857 2.185693 8 N 2.551119 5.225410 7.391481 2.794643 4.523117 9 N 9.328490 12.568868 13.216757 9.004157 10.429984 10 C 7.363567 5.129233 5.784014 4.237607 2.076915 11 C 6.297499 3.289567 5.639177 4.140369 1.342665 12 C 3.966735 2.904188 5.893053 2.415000 1.442322 13 C 3.993450 2.856275 4.868839 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753039 3.991194 5.464005 2.909155 5.033136 16 C 1.731274 4.206079 7.104553 2.956330 4.300912 17 C 1.711941 6.242780 9.474711 4.991706 5.951249 18 C 2.538429 6.274703 8.761428 4.098535 5.466554 19 C 8.171748 11.458928 12.310121 7.975751 9.425696 20 C 3.975516 7.546836 9.489564 4.772257 6.241995 21 C 4.688368 8.631371 10.858387 6.109055 7.265611 22 C 6.059778 9.846209 11.670440 6.985918 8.199901 23 C 6.749154 10.108039 11.258224 6.768437 8.245679 24 C 6.283959 9.206166 9.946381 5.593789 7.362388 25 C 4.971845 7.897059 8.990176 4.460576 6.311559 26 C 5.203827 2.363852 3.615359 2.349413 2.870366 27 C 6.352177 3.613595 2.343332 2.640058 3.661711 28 C 7.502888 4.066654 1.343935 4.021204 4.603292 29 C 7.740386 3.611749 2.347312 4.930554 4.930344 30 C 6.833078 2.344152 3.602621 4.780941 4.369538 31 C 5.530509 1.355880 4.054957 3.669173 3.336036 32 H 8.282747 6.174891 6.167470 4.913654 3.115106 33 H 6.210118 2.658160 5.889421 4.680851 2.125935 34 H 4.140281 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359427 6.089890 3.348574 4.011810 36 H 2.442511 7.132035 10.548230 6.048762 6.850955 37 H 4.410667 8.648174 11.383400 6.625766 7.510014 38 H 6.753319 10.704447 12.722753 8.012561 9.057681 39 H 7.106751 9.643691 9.790054 5.760517 7.680861 40 H 4.914959 7.284185 7.969024 3.583820 5.777608 41 H 6.501526 4.497581 2.583818 2.247903 3.930478 42 H 8.764331 4.498188 2.587387 5.970213 5.890149 43 H 7.268923 2.557516 4.499190 5.745015 5.021918 44 H 3.696914 2.323568 6.410420 3.345464 2.051494 45 H 3.624484 3.890425 6.706644 2.569672 2.057496 46 H 4.224044 4.805362 5.409997 2.566732 5.213231 47 H 3.538552 4.577029 6.401583 3.903018 5.931652 48 H 4.648388 3.725025 4.678877 3.271172 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687454 0.000000 9 N 9.805653 12.011513 7.606904 0.000000 10 C 1.318912 1.355953 6.150978 10.861365 0.000000 11 C 2.201429 1.318532 5.760396 11.720711 2.082834 12 C 2.440057 3.587216 3.289148 9.910641 3.467768 13 C 3.199076 4.419373 2.954251 9.961465 4.224323 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691601 6.888965 3.133195 10.287418 6.727059 16 C 4.971024 6.463245 1.301480 8.865703 6.188443 17 C 6.461769 8.097042 2.300805 7.744424 7.714533 18 C 5.739169 7.616707 1.376340 6.843816 7.043568 19 C 8.880914 11.094812 6.465149 1.159381 9.991055 20 C 6.218577 8.288063 2.455724 5.377842 7.513928 21 C 7.225934 9.252774 3.729504 4.819497 8.479160 22 C 7.968898 10.078054 4.867718 3.501293 9.177944 23 C 7.829003 10.035710 5.070850 2.586439 9.009761 24 C 6.910310 9.155394 4.228682 3.501697 8.107727 25 C 6.046740 8.245192 2.849257 4.820762 7.315537 26 C 3.623587 4.165871 4.410380 11.311539 4.260270 27 C 4.003118 4.542514 5.168120 11.526012 4.471460 28 C 4.966021 4.962064 6.510772 12.850486 5.126918 29 C 5.553735 5.069193 7.179011 13.910116 5.576036 30 C 5.283303 4.724743 6.658579 13.741112 5.402109 31 C 4.369130 4.260262 5.336462 12.503954 4.764620 32 H 2.094474 2.144663 6.881642 10.889343 1.077422 33 H 3.224400 2.146904 6.089139 12.468712 3.140440 34 H 3.495038 5.414612 1.963202 8.144247 4.741844 35 H 5.064003 5.867491 3.314918 10.914581 6.006615 36 H 7.349197 8.954220 3.340512 7.705570 8.580425 37 H 7.620875 9.509387 4.075698 5.620147 8.854091 38 H 8.837915 10.897293 5.825665 3.482905 10.014769 39 H 7.089001 9.347652 4.861876 3.484182 8.220995 40 H 5.505664 7.691236 2.492030 5.632210 6.768689 41 H 3.955889 4.916832 4.920315 10.751159 4.542614 42 H 6.465188 5.755093 8.247496 14.918043 6.342005 43 H 6.038543 5.194178 7.413557 14.630731 6.060853 44 H 3.283483 3.900033 3.763832 10.634469 4.106971 45 H 2.617369 4.195219 2.695273 8.931413 3.813707 46 H 5.622701 7.073842 2.924824 9.532014 6.710783 47 H 6.652375 7.841615 3.442818 10.485862 7.718581 48 H 5.881065 6.795665 4.132945 11.228260 6.762005 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438661 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866525 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054493 4.644416 4.772423 3.903910 4.683079 18 C 6.703018 4.263464 4.238715 3.656583 4.326143 19 C 10.730424 8.836414 8.881910 8.881639 9.192114 20 C 7.544256 5.242696 5.250234 4.912802 5.438272 21 C 8.530582 6.309420 6.508928 6.131035 6.725377 22 C 9.484770 7.380779 7.568033 7.321334 7.829568 23 C 9.563893 7.548904 7.585635 7.508456 7.869299 24 C 8.698709 6.687508 6.542267 6.558383 6.808804 25 C 7.652936 5.487320 5.288060 5.200208 5.508610 26 C 3.288787 2.527655 1.516856 2.516161 3.004353 27 C 4.020747 3.635617 2.525752 3.555135 3.568257 28 C 4.601423 4.770869 3.793463 4.696252 4.572379 29 C 4.613958 5.106091 4.334196 5.072474 5.081262 30 C 3.982184 4.384111 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119496 6.636145 7.564194 33 H 1.077247 2.824507 3.701135 4.708877 5.897312 34 H 4.702450 2.635686 1.919557 2.480673 3.010681 35 H 4.635089 2.753793 2.157521 1.089632 2.153933 36 H 7.919315 5.584690 5.822191 4.936930 5.688738 37 H 8.706270 6.488317 6.815144 6.306694 7.009521 38 H 10.310802 8.253314 8.534866 8.253695 8.805587 39 H 9.002500 7.132167 6.871162 7.025580 7.144479 40 H 7.110878 4.981074 4.553571 4.566514 4.737023 41 H 4.528545 3.894212 2.722211 3.780572 3.654791 42 H 5.437342 6.153092 5.413544 6.115784 6.037552 43 H 4.438191 5.042315 4.676273 5.095198 5.453680 44 H 2.639861 1.086321 2.183123 2.664020 4.134654 45 H 3.272772 1.087361 2.157214 2.846155 4.212741 46 H 6.182669 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818012 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392499 3.763927 2.446766 2.417166 23 C 6.305765 5.195536 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417639 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259294 6.735350 27 C 4.828303 7.188272 6.530940 10.535845 7.363990 28 C 6.071712 8.467168 7.875497 11.878827 8.740176 29 C 6.522821 8.911509 8.508115 12.900158 9.518454 30 C 5.828942 8.134686 7.910539 12.683250 9.047373 31 C 4.499867 6.781645 6.560179 11.427217 7.714893 32 H 7.058358 8.499361 7.730631 10.101941 8.036098 33 H 5.474572 7.183825 7.018305 11.441229 8.011362 34 H 2.471885 4.215844 3.205207 7.089146 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718734 2.721930 4.570632 2.155747 38 H 6.851520 5.050511 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756133 4.032376 2.676903 4.580454 2.144324 41 H 4.848316 7.103297 6.269616 9.803105 6.921681 42 H 7.580029 9.971271 9.580133 13.922533 10.586927 43 H 6.474263 8.684002 8.601408 13.555838 9.809053 44 H 3.044833 4.662690 4.599770 9.536052 5.744250 45 H 2.631279 3.929390 3.454797 7.854750 4.314305 46 H 2.745179 4.782772 4.140803 8.473222 5.014661 47 H 2.699150 4.526642 4.395811 9.381815 5.560743 48 H 3.427842 5.713701 5.375104 10.150665 6.475184 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015680 9.054217 9.000451 7.886265 6.675566 27 C 8.707199 9.619742 9.370681 8.140692 7.048269 28 C 10.084174 11.001246 10.734294 9.485970 8.414380 29 C 10.820557 11.834402 11.695286 10.506542 9.357645 30 C 10.279461 11.387153 11.408389 10.317624 9.086621 31 C 8.923406 10.050462 10.127072 9.085925 7.826819 32 H 8.962002 9.525624 9.241077 8.344309 7.703696 33 H 8.978490 10.028900 10.215415 9.381232 8.253459 34 H 5.150194 6.028442 5.845085 4.704523 3.519371 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910032 4.235250 5.267264 5.288778 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287245 9.088103 8.706870 7.420459 6.425482 42 H 11.895139 12.900330 12.735462 11.527311 10.398108 43 H 10.990090 12.148002 12.254041 11.213260 9.952417 44 H 6.707666 7.877598 8.207123 7.446367 6.198511 45 H 5.309643 6.355461 6.568327 5.797371 4.631543 46 H 6.363202 7.338813 7.212732 6.061529 4.841833 47 H 6.749454 7.894713 8.044376 7.084366 5.783818 48 H 7.780930 8.868505 8.852833 7.736654 6.467105 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140944 5.140101 5.716524 6.264104 6.259508 33 H 3.391218 4.303536 4.732798 4.444671 3.555388 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949466 4.038498 36 H 7.235029 8.256942 9.529093 9.938334 9.113072 37 H 8.325912 9.154336 10.513648 11.135365 10.472044 38 H 10.034675 10.647030 12.029432 12.830509 12.335111 39 H 8.102655 8.174847 9.471860 10.586602 10.537718 40 H 5.847102 6.099531 7.447737 8.446289 8.271485 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175522 5.236265 4.262827 45 H 3.443816 4.433351 5.668928 6.124807 5.451844 46 H 3.360044 3.611982 4.716917 5.485405 5.324398 47 H 3.996064 4.611342 5.522888 5.913112 5.448200 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720912 0.000000 33 H 2.930151 4.152623 0.000000 34 H 4.416303 5.385351 5.244201 0.000000 35 H 2.803854 7.005379 4.399699 3.489750 0.000000 36 H 7.763253 9.346563 8.018288 5.252161 5.199632 37 H 9.097929 9.409944 9.050687 5.697546 6.828510 38 H 10.983889 10.346204 10.833160 7.058333 8.936545 39 H 9.378727 8.349580 9.753902 4.965052 8.038297 40 H 7.068431 7.169744 7.725641 2.692907 5.585117 41 H 3.358287 5.065715 5.002549 3.154103 4.414042 42 H 3.376724 6.948057 5.218400 6.904250 5.946840 43 H 2.129348 6.938499 3.783362 6.532513 4.530010 44 H 2.971431 5.153166 2.542285 3.533472 2.451454 45 H 4.131067 4.681271 3.705983 2.394657 3.255364 46 H 4.353229 7.438344 6.390448 2.554062 3.054014 47 H 4.500980 8.580166 6.691438 3.838819 2.508830 48 H 3.199623 7.596600 5.773593 3.653536 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264135 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303709 4.943407 4.291270 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845199 10.139094 7.350620 5.424770 42 H 10.993530 12.213384 13.901206 11.568675 9.467821 43 H 9.609605 11.098070 13.062263 11.487131 9.183538 44 H 5.522803 6.718543 8.684812 7.984333 5.778365 45 H 4.826124 5.501573 7.205791 6.319639 4.273387 46 H 5.800379 6.802815 8.359034 6.286921 3.970214 47 H 5.429794 6.937241 8.818639 7.498728 5.131867 48 H 6.718274 8.072712 9.857311 7.990374 5.624821 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767179 0.000000 46 H 3.372013 6.437113 6.187962 4.651478 4.331316 47 H 4.720722 6.816600 6.074781 4.767089 4.906081 48 H 3.316142 5.104181 4.705441 4.427652 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972331198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573825076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000004 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2806 1524. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3531 3333. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000095 0.000005413 0.000002017 2 9 0.000002792 0.000004134 0.000001958 3 9 -0.000002528 -0.000002216 -0.000001191 4 8 -0.000000992 -0.000001251 -0.000000549 5 7 0.000004382 -0.000001158 0.000000242 6 7 0.000004472 -0.000003627 -0.000000808 7 7 0.000007019 -0.000002942 -0.000000119 8 7 -0.000001429 0.000001139 0.000000344 9 7 -0.000003524 -0.000007254 -0.000003188 10 6 0.000005975 -0.000004434 -0.000000891 11 6 0.000006199 -0.000000903 0.000000293 12 6 0.000002966 0.000000544 0.000000602 13 6 0.000000320 0.000000915 0.000000309 14 6 -0.000001033 0.000003056 0.000001030 15 6 -0.000003851 0.000003240 0.000000728 16 6 -0.000000992 0.000003039 0.000000988 17 6 -0.000000145 0.000003808 0.000001407 18 6 -0.000001100 0.000001533 0.000000514 19 6 -0.000003191 -0.000005726 -0.000002589 20 6 -0.000001647 -0.000000241 -0.000000342 21 6 -0.000000832 -0.000000131 -0.000000179 22 6 -0.000001395 -0.000001858 -0.000000909 23 6 -0.000002664 -0.000003860 -0.000001809 24 6 -0.000003381 -0.000004083 -0.000002041 25 6 -0.000002806 -0.000002328 -0.000001208 26 6 0.000000151 0.000000900 0.000000296 27 6 -0.000001199 -0.000000747 -0.000000399 28 6 -0.000001274 -0.000000591 -0.000000415 29 6 0.000000012 0.000001072 0.000000410 30 6 0.000001365 0.000002673 0.000001257 31 6 0.000001516 0.000002498 0.000001128 32 1 0.000006299 -0.000006383 -0.000001567 33 1 0.000006607 0.000000858 0.000001211 34 1 -0.000001256 -0.000001126 -0.000000625 35 1 -0.000000103 0.000004566 0.000001717 36 1 0.000000082 0.000004563 0.000001752 37 1 0.000000085 0.000001439 0.000000551 38 1 -0.000000825 -0.000001735 -0.000000786 39 1 -0.000004280 -0.000005650 -0.000002697 40 1 -0.000003386 -0.000002456 -0.000001370 41 1 -0.000002148 -0.000002096 -0.000001074 42 1 -0.000000085 0.000001116 0.000000415 43 1 0.000002364 0.000004067 0.000001845 44 1 0.000003930 0.000002231 0.000001370 45 1 0.000002995 0.000000035 0.000000390 46 1 -0.000004815 0.000001724 0.000000011 47 1 -0.000004746 0.000004850 0.000001208 48 1 -0.000004001 0.000003384 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007254 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000037 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= 1.36D-11 DEPred=-1.71D-11 R=-7.96D-01 Trust test=-7.96D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.29658295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 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3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000041 0.000004 NO Predicted change in Energy=-1.974159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902432 8.102894 6.706429 2 9 0 -1.699287 11.030183 3.033305 3 9 0 2.320450 9.171565 -0.074977 4 8 0 1.177589 8.315618 4.491153 5 7 0 1.079820 11.286297 4.981164 6 7 0 2.364982 11.070303 5.328405 7 7 0 2.159975 13.023995 4.212448 8 7 0 -0.480229 7.326214 6.511738 9 7 0 3.576360 4.014567 12.029168 10 6 0 2.968580 12.139620 4.846992 11 6 0 0.978602 12.447412 4.314594 12 6 0 0.046872 10.313651 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257823 8.318814 4.395545 15 6 0 -1.261704 7.089061 3.486862 16 6 0 -1.427502 7.895022 5.824001 17 6 0 -2.170434 7.374864 8.072040 18 6 0 -0.877054 7.027935 7.795432 19 6 0 2.820366 4.524927 11.313508 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208763 6.272167 10.078875 22 6 0 0.686836 5.661155 10.934428 23 6 0 1.889663 5.153214 10.432858 24 6 0 2.180737 5.263782 9.070524 25 6 0 1.275236 5.874533 8.223239 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221028 9.172609 1.994437 28 6 0 1.316984 9.629086 0.693067 29 6 0 0.422672 10.534030 0.153052 30 6 0 -0.605856 11.000340 0.960006 31 6 0 -0.699054 10.542213 2.258818 32 1 0 4.029050 12.289125 4.964849 33 1 0 0.039474 12.822850 3.943722 34 1 0 0.993772 7.855479 5.327945 35 1 0 -2.085064 8.974363 4.124941 36 1 0 -2.727307 7.232115 8.981719 37 1 0 -1.126458 6.675106 10.482848 38 1 0 0.465424 5.580155 11.988538 39 1 0 3.109640 4.870305 8.684112 40 1 0 1.494049 5.954941 7.169052 41 1 0 1.937976 8.466352 2.381139 42 1 0 0.532960 10.865628 -0.868451 43 1 0 -1.330837 11.713235 0.596386 44 1 0 -0.907610 10.831387 5.208777 45 1 0 0.198750 9.920694 6.242959 46 1 0 -0.410900 6.452187 3.721443 47 1 0 -2.176924 6.517079 3.627399 48 1 0 -1.196960 7.386873 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848548 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382279 3.403408 5.619236 3.012408 0.000000 6 N 6.200816 4.667695 5.727454 3.114351 1.348655 7 N 7.487667 4.501063 5.766193 4.817839 2.185693 8 N 2.551119 5.225417 7.391477 2.794645 4.523126 9 N 9.328489 12.568885 13.216742 9.004156 10.430011 10 C 7.363522 5.129259 5.784047 4.237601 2.076915 11 C 6.297471 3.289579 5.639154 4.140349 1.342665 12 C 3.966700 2.904189 5.893055 2.414998 1.442322 13 C 3.993436 2.856275 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437290 3.822758 15 C 3.753060 3.991195 5.464005 2.909157 5.033137 16 C 1.731274 4.206078 7.104552 2.956329 4.300906 17 C 1.711941 6.242771 9.474707 4.991696 5.951217 18 C 2.538429 6.274704 8.761423 4.098530 5.466545 19 C 8.171746 11.458943 12.310108 7.975750 9.425720 20 C 3.975516 7.546842 9.489555 4.772253 6.241997 21 C 4.688369 8.631363 10.858367 6.109034 7.265577 22 C 6.059778 9.846207 11.670419 6.985901 8.199879 23 C 6.749153 10.108052 11.258211 6.768435 8.245697 24 C 6.283956 9.206192 9.946380 5.593804 7.362443 25 C 4.971843 7.897084 8.990177 4.460594 6.311611 26 C 5.203817 2.363852 3.615359 2.349414 2.870372 27 C 6.352172 3.613594 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603300 29 C 7.740380 3.611749 2.347312 4.930555 4.930356 30 C 6.833069 2.344152 3.602620 4.780941 4.369552 31 C 5.530497 1.355880 4.054957 3.669173 3.336049 32 H 8.282697 6.174920 6.167523 4.913652 3.115106 33 H 6.210101 2.658158 5.889370 4.680825 2.125935 34 H 4.140271 4.753596 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132024 10.548225 6.048750 6.850916 37 H 4.410669 8.648151 11.383372 6.625732 7.509945 38 H 6.753321 10.704438 12.722726 8.012536 9.057640 39 H 7.106748 9.643728 9.790061 5.760547 7.680947 40 H 4.914954 7.284221 7.969038 3.583865 5.777699 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890162 43 H 7.268913 2.557516 4.499190 5.745016 5.021934 44 H 3.696884 2.323565 6.410416 3.345464 2.051494 45 H 3.624436 3.890423 6.706648 2.569673 2.057494 46 H 4.224063 4.805363 5.410000 2.566735 5.213230 47 H 3.538587 4.577028 6.401583 3.903020 5.931652 48 H 4.648408 3.725026 4.678875 3.271172 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687460 0.000000 9 N 9.805665 12.011539 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861378 0.000000 11 C 2.201430 1.318531 5.760407 11.720745 2.082834 12 C 2.440057 3.587216 3.289163 9.910671 3.467768 13 C 3.199086 4.419368 2.954257 9.961472 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691610 6.888963 3.133180 10.287388 6.727065 16 C 4.971012 6.463240 1.301480 8.865701 6.188433 17 C 6.461718 8.097011 2.300805 7.744424 7.714486 18 C 5.739143 7.616696 1.376340 6.843815 7.043545 19 C 8.880922 11.094834 6.465147 1.159381 9.991063 20 C 6.218561 8.288062 2.455723 5.377841 7.513913 21 C 7.225872 9.252733 3.729501 4.819498 8.479098 22 C 7.968849 10.078025 4.867715 3.501293 9.177894 23 C 7.829004 10.035725 5.070848 2.586439 9.009762 24 C 6.910360 9.155449 4.228682 3.501696 8.107778 25 C 6.046787 8.245243 2.849258 4.820761 7.315584 26 C 3.623615 4.165872 4.410382 11.311542 4.260291 27 C 4.003151 4.542508 5.168119 11.526006 4.471484 28 C 4.966062 4.962065 6.510770 12.850478 5.126953 29 C 5.553777 5.069205 7.179011 13.910114 5.576078 30 C 5.283340 4.724763 6.658581 13.741117 5.402149 31 C 4.369160 4.260277 5.336465 12.503962 4.764651 32 H 2.094474 2.144663 6.881638 10.889346 1.077422 33 H 3.224400 2.146904 6.089154 12.468755 3.140440 34 H 3.495040 5.414603 1.963203 8.144247 4.741840 35 H 5.064010 5.867499 3.314919 10.914582 6.006624 36 H 7.349135 8.954181 3.340512 7.705568 8.580367 37 H 7.620773 9.509309 4.075693 5.620148 8.853989 38 H 8.837840 10.897241 5.825661 3.482906 10.014692 39 H 7.089094 9.347743 4.861877 3.484181 8.221090 40 H 5.505764 7.691326 2.492032 5.632210 6.768786 41 H 3.955916 4.916817 4.920313 10.751147 4.542629 42 H 6.465232 5.755107 8.247495 14.918039 6.342049 43 H 6.038580 5.194205 7.413560 14.630740 6.060895 44 H 3.283481 3.900036 3.763854 10.634507 4.106971 45 H 2.617359 4.195219 2.695289 8.931450 3.813701 46 H 5.622708 7.073836 2.924803 9.531974 6.710785 47 H 6.652381 7.841615 3.442801 10.485826 7.718586 48 H 5.881081 6.795666 4.132931 11.228228 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503898 1.499627 2.477757 17 C 7.054472 4.644393 4.772413 3.903911 4.683090 18 C 6.703016 4.263463 4.238713 3.656581 4.326137 19 C 10.730455 8.836442 8.881916 8.881633 9.192087 20 C 7.544265 5.242707 5.250234 4.912799 5.438257 21 C 8.530558 6.309403 6.508913 6.131030 6.725372 22 C 9.484757 7.380772 7.568023 7.321328 7.829557 23 C 9.563917 7.548927 7.585639 7.508451 7.869274 24 C 8.698766 6.687558 6.542287 6.558379 6.808768 25 C 7.652989 5.487370 5.288081 5.200206 5.508576 26 C 3.288774 2.527655 1.516856 2.516161 3.004354 27 C 4.020726 3.635618 2.525752 3.555135 3.568258 28 C 4.601404 4.770870 3.793463 4.696252 4.572379 29 C 4.613948 5.106093 4.334196 5.072473 5.081262 30 C 3.982183 4.384113 3.832061 4.406650 4.702472 31 C 3.266577 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701117 4.708871 5.897298 34 H 4.702441 2.635692 1.919558 2.480671 3.010673 35 H 4.635093 2.753793 2.157522 1.089632 2.153933 36 H 7.919289 5.584662 5.822179 4.936931 5.688752 37 H 8.706214 6.488270 6.815114 6.306687 7.009527 38 H 10.310771 8.253293 8.534848 8.253689 8.805581 39 H 9.002586 7.132240 6.871195 7.025578 7.144433 40 H 7.110963 4.981154 4.553612 4.566513 4.736974 41 H 4.528519 3.894212 2.722211 3.780573 3.654792 42 H 5.437333 6.153093 5.413544 6.115784 6.037551 43 H 4.438197 5.042316 4.676272 5.095197 5.453679 44 H 2.639867 1.086321 2.183123 2.664023 4.134656 45 H 3.272776 1.087361 2.157212 2.846149 4.212736 46 H 6.182658 4.174694 2.771825 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818005 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530830 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496379 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192042 5.723100 10.259296 6.735349 27 C 4.828303 7.188266 6.530936 10.535840 7.363984 28 C 6.071711 8.467163 7.875492 11.878820 8.740170 29 C 6.522819 8.911503 8.508111 12.900156 9.518451 30 C 5.828941 8.134679 7.910537 12.683255 9.047373 31 C 4.499866 6.781638 6.560177 11.427224 7.714895 32 H 7.058346 8.499306 7.730600 10.101938 8.036074 33 H 5.474574 7.183819 7.018314 11.441269 8.011382 34 H 2.471882 4.215833 3.205201 7.089146 3.804141 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718740 2.721929 4.570632 2.155747 38 H 6.851517 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848316 7.103291 6.269610 9.803094 6.921673 42 H 7.580028 9.971266 9.580130 13.922529 10.586923 43 H 6.474261 8.683996 8.601407 13.555845 9.809055 44 H 3.044837 4.662676 4.599778 9.536088 5.744270 45 H 2.631268 3.929354 3.454791 7.854785 4.314317 46 H 2.745178 4.782780 4.140793 8.473185 5.014640 47 H 2.699151 4.526661 4.395808 9.381782 5.560728 48 H 3.427843 5.713710 5.375099 10.150636 6.475170 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015665 9.054205 9.000453 7.886281 6.675582 27 C 8.707181 9.619725 9.370675 8.140699 7.048278 28 C 10.084156 11.001229 10.734287 9.485975 8.414387 29 C 10.820543 11.834389 11.695283 10.506551 9.357654 30 C 10.279449 11.387144 11.408392 10.317640 9.086636 31 C 8.923394 10.050454 10.127077 9.085943 7.826837 32 H 8.961925 9.525558 9.241067 8.344356 7.703739 33 H 8.978484 10.028905 10.215449 9.381290 8.253513 34 H 5.150175 6.028426 5.845083 4.704538 3.519389 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267262 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287224 9.088082 8.706859 7.420462 6.425487 42 H 11.895124 12.900316 12.735458 11.527318 10.398117 43 H 10.990080 12.147995 12.254047 11.213278 9.952434 44 H 6.707662 7.877604 8.207155 7.446421 6.198564 45 H 5.309620 6.355454 6.568357 5.797433 4.631604 46 H 6.363191 7.338795 7.212698 6.061481 4.841788 47 H 6.749457 7.894707 8.044347 7.084318 5.783772 48 H 7.780924 8.868492 8.852807 7.736618 6.467073 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140973 5.140137 5.716575 6.264161 6.259559 33 H 3.391185 4.303492 4.732750 4.444628 3.555356 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038496 36 H 7.235020 8.256935 9.529088 9.938328 9.113064 37 H 8.325884 9.154307 10.513621 11.135339 10.472020 38 H 10.034656 10.647006 12.029409 12.830489 12.335095 39 H 8.102682 8.174865 9.471874 10.586621 10.537743 40 H 5.847135 6.099555 7.447757 8.446311 8.271512 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236260 4.262822 45 H 3.443816 4.433354 5.668932 6.124809 5.451845 46 H 3.360046 3.611985 4.716920 5.485408 5.324400 47 H 3.996065 4.611342 5.522887 5.913110 5.448198 48 H 2.664159 3.039033 3.795495 4.215037 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720950 0.000000 33 H 2.930125 4.152623 0.000000 34 H 4.416303 5.385347 5.244190 0.000000 35 H 2.803853 7.005390 4.399700 3.489749 0.000000 36 H 7.763244 9.346494 8.018279 5.252150 5.199634 37 H 9.097904 9.409824 9.050653 5.697516 6.828506 38 H 10.983874 10.346107 10.833150 7.058311 8.936543 39 H 9.378757 8.349678 9.753983 4.965080 8.038300 40 H 7.068463 7.169842 7.725718 2.692954 5.585120 41 H 3.358286 5.065742 5.002505 3.154101 4.414043 42 H 3.376724 6.948120 5.218357 6.904249 5.946839 43 H 2.129348 6.938552 3.783340 6.532513 4.530009 44 H 2.971427 5.153165 2.542294 3.533479 2.451457 45 H 4.131067 4.681264 3.705991 2.394666 3.255357 46 H 4.353230 7.438351 6.390430 2.554052 3.054014 47 H 4.500979 8.580174 6.691429 3.838812 2.508830 48 H 3.199624 7.596619 5.773573 3.653527 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264149 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303702 4.943408 4.291270 0.000000 40 H 4.768310 4.285667 4.942264 2.466166 0.000000 41 H 8.176544 8.845169 10.139066 7.350634 5.424792 42 H 10.993525 12.213359 13.901185 11.568691 9.467840 43 H 9.609597 11.098047 13.062249 11.487159 9.183565 44 H 5.522784 6.718511 8.684804 7.984406 5.778440 45 H 4.826082 5.501516 7.205767 6.319726 4.273482 46 H 5.800390 6.802817 8.359022 6.286862 3.970151 47 H 5.429819 6.937264 8.818643 7.498664 5.131797 48 H 6.718288 8.072716 9.857303 7.990329 5.624776 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714969 0.000000 45 H 4.478133 7.181695 6.118547 1.767180 0.000000 46 H 3.372017 6.437116 6.187963 4.651481 4.331311 47 H 4.720723 6.816598 6.074778 4.767092 4.906075 48 H 3.316141 5.104180 4.705441 4.427654 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972562101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574055986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2414 2146. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000086 0.000005402 0.000002094 2 9 0.000002797 0.000004157 0.000001912 3 9 -0.000002557 -0.000002206 -0.000001156 4 8 -0.000001040 -0.000001260 -0.000000667 5 7 0.000004733 -0.000001217 0.000000027 6 7 0.000004318 -0.000003460 -0.000000700 7 7 0.000007124 -0.000002888 -0.000000202 8 7 -0.000001390 0.000001247 0.000000186 9 7 -0.000003613 -0.000007199 -0.000003225 10 6 0.000005944 -0.000004589 -0.000000956 11 6 0.000006091 -0.000000823 0.000000674 12 6 0.000003041 0.000000558 0.000000611 13 6 0.000000214 0.000000593 0.000000323 14 6 -0.000001114 0.000003044 0.000001001 15 6 -0.000003826 0.000003300 0.000000736 16 6 -0.000000734 0.000002989 0.000001062 17 6 -0.000000431 0.000003794 0.000001396 18 6 -0.000001050 0.000001650 0.000000400 19 6 -0.000003072 -0.000005755 -0.000002561 20 6 -0.000001551 -0.000000335 -0.000000287 21 6 -0.000000948 -0.000000099 -0.000000149 22 6 -0.000001402 -0.000001919 -0.000000889 23 6 -0.000002587 -0.000003919 -0.000001832 24 6 -0.000003285 -0.000004091 -0.000001936 25 6 -0.000002841 -0.000002264 -0.000001275 26 6 0.000000223 0.000000832 0.000000404 27 6 -0.000001132 -0.000000764 -0.000000477 28 6 -0.000001176 -0.000000665 -0.000000363 29 6 -0.000000004 0.000001088 0.000000398 30 6 0.000001359 0.000002731 0.000001143 31 6 0.000001330 0.000002624 0.000001189 32 1 0.000006302 -0.000006388 -0.000001605 33 1 0.000006515 0.000000880 0.000001183 34 1 -0.000001270 -0.000001133 -0.000000562 35 1 -0.000000089 0.000004571 0.000001713 36 1 0.000000059 0.000004581 0.000001726 37 1 0.000000095 0.000001372 0.000000537 38 1 -0.000000846 -0.000001757 -0.000000750 39 1 -0.000004286 -0.000005614 -0.000002692 40 1 -0.000003380 -0.000002418 -0.000001366 41 1 -0.000002155 -0.000002116 -0.000001091 42 1 -0.000000095 0.000001125 0.000000405 43 1 0.000002390 0.000004053 0.000001854 44 1 0.000003850 0.000002257 0.000001352 45 1 0.000002965 0.000000080 0.000000445 46 1 -0.000004791 0.000001706 0.000000021 47 1 -0.000004757 0.000004841 0.000001204 48 1 -0.000004019 0.000003408 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007199 RMS 0.000002681 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 0.000000040 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -2.73D-12 DEPred=-1.97D-11 R= 1.38D-01 Trust test= 1.38D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.92503468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 -0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 -0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 -0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13299 -0.00000 0.00000 -0.00001 -0.00001 3.13298 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24164 0.00000 0.00000 -0.00001 -0.00001 1.24162 D6 -0.85335 -0.00000 0.00000 -0.00002 -0.00002 -0.85336 D7 -2.93644 0.00000 0.00000 -0.00002 -0.00002 -2.93646 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D11 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D103 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.493868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902450 8.102854 6.706415 2 9 0 -1.699267 11.030203 3.033328 3 9 0 2.320427 9.171557 -0.074993 4 8 0 1.177582 8.315589 4.491136 5 7 0 1.079846 11.286278 4.981156 6 7 0 2.365018 11.070264 5.328345 7 7 0 2.159988 13.023986 4.212444 8 7 0 -0.480229 7.326222 6.511742 9 7 0 3.576369 4.014626 12.029199 10 6 0 2.968609 12.139587 4.846935 11 6 0 0.978613 12.447411 4.314620 12 6 0 0.046898 10.313635 5.240531 13 6 0 0.063550 9.133599 4.239015 14 6 0 -1.257828 8.318819 4.395546 15 6 0 -1.261732 7.089072 3.486855 16 6 0 -1.427506 7.895018 5.824001 17 6 0 -2.170453 7.374823 8.072026 18 6 0 -0.877063 7.027922 7.795429 19 6 0 2.820372 4.524972 11.313532 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208801 6.272114 10.078867 22 6 0 0.686803 5.661116 10.934427 23 6 0 1.889666 5.153243 10.432874 24 6 0 2.180770 5.263863 9.070552 25 6 0 1.275266 5.874598 8.223260 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221017 9.172598 1.994427 28 6 0 1.316971 9.629085 0.693061 29 6 0 0.422668 10.534045 0.153059 30 6 0 -0.605849 11.000362 0.960023 31 6 0 -0.699045 10.542227 2.258831 32 1 0 4.029084 12.289079 4.964755 33 1 0 0.039475 12.822868 3.943792 34 1 0 0.993769 7.855458 5.327934 35 1 0 -2.085063 8.974379 4.124952 36 1 0 -2.727333 7.232059 8.981697 37 1 0 -1.126524 6.674999 10.482828 38 1 0 0.465365 5.580075 11.988528 39 1 0 3.109701 4.870438 8.684153 40 1 0 1.494104 5.955046 7.169082 41 1 0 1.937958 8.466328 2.381119 42 1 0 0.532954 10.865650 -0.868442 43 1 0 -1.330822 11.713270 0.596413 44 1 0 -0.907581 10.831376 5.208800 45 1 0 0.198789 9.920672 6.242960 46 1 0 -0.410934 6.452187 3.721424 47 1 0 -2.176957 6.517101 3.627395 48 1 0 -1.196993 7.386891 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848566 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647513 4.215518 4.784173 0.000000 5 N 5.382322 3.403391 5.619229 3.012419 0.000000 6 N 6.200873 4.667667 5.727403 3.114347 1.348655 7 N 7.487704 4.501037 5.766200 4.817862 2.185693 8 N 2.551119 5.225408 7.391482 2.794643 4.523116 9 N 9.328490 12.568864 13.216762 9.004157 10.429979 10 C 7.363573 5.129226 5.784006 4.237609 2.076915 11 C 6.297501 3.289563 5.639183 4.140375 1.342665 12 C 3.966739 2.904188 5.893053 2.415000 1.442322 13 C 3.993451 2.856275 4.868840 1.404911 2.493524 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753036 3.991195 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300913 17 C 1.711941 6.242779 9.474712 4.991708 5.951252 18 C 2.538429 6.274701 8.761430 4.098537 5.466555 19 C 8.171748 11.458924 12.310126 7.975752 9.425692 20 C 3.975516 7.546833 9.489566 4.772258 6.241994 21 C 4.688367 8.631368 10.858390 6.109057 7.265612 22 C 6.059777 9.846206 11.670443 6.985920 8.199901 23 C 6.749154 10.108035 11.258227 6.768438 8.245676 24 C 6.283959 9.206163 9.946384 5.593788 7.362383 25 C 4.971846 7.897056 8.990178 4.460575 6.311554 26 C 5.203828 2.363852 3.615359 2.349413 2.870365 27 C 6.352178 3.613595 2.343332 2.640058 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603290 29 C 7.740386 3.611749 2.347312 4.930554 4.930341 30 C 6.833078 2.344152 3.602621 4.780941 4.369534 31 C 5.530510 1.355880 4.054957 3.669173 3.336033 32 H 8.282755 6.174883 6.167457 4.913655 3.115106 33 H 6.210116 2.658160 5.889435 4.680858 2.125936 34 H 4.140283 4.753594 5.716971 0.972490 3.449375 35 H 2.844579 2.359426 6.089890 3.348574 4.011809 36 H 2.442511 7.132035 10.548231 6.048764 6.850959 37 H 4.410667 8.648173 11.383403 6.625769 7.510018 38 H 6.753319 10.704445 12.722757 8.012564 9.057683 39 H 7.106751 9.643686 9.790057 5.760515 7.680853 40 H 4.914960 7.284181 7.969026 3.583817 5.777601 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498188 2.587387 5.970213 5.890146 43 H 7.268924 2.557516 4.499190 5.745015 5.021914 44 H 3.696915 2.323569 6.410421 3.345464 2.051493 45 H 3.624491 3.890425 6.706642 2.569672 2.057496 46 H 4.224041 4.805363 5.409999 2.566731 5.213232 47 H 3.538548 4.577029 6.401584 3.903017 5.931652 48 H 4.648386 3.725026 4.678878 3.271171 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687454 0.000000 9 N 9.805654 12.011510 7.606904 0.000000 10 C 1.318912 1.355953 6.150979 10.861366 0.000000 11 C 2.201429 1.318532 5.760395 11.720705 2.082834 12 C 2.440058 3.587216 3.289145 9.910635 3.467768 13 C 3.199073 4.419375 2.954250 9.961464 4.224322 14 C 4.643876 5.818384 2.463370 10.008406 5.715312 15 C 5.691598 6.888966 3.133198 10.287423 6.727057 16 C 4.971026 6.463246 1.301480 8.865703 6.188445 17 C 6.461777 8.097045 2.300805 7.744424 7.714541 18 C 5.739174 7.616708 1.376340 6.843816 7.043573 19 C 8.880915 11.094810 6.465150 1.159381 9.991056 20 C 6.218582 8.288063 2.455724 5.377842 7.513932 21 C 7.225943 9.252776 3.729504 4.819497 8.479168 22 C 7.968905 10.078055 4.867719 3.501293 9.177951 23 C 7.829005 10.035708 5.070850 2.586439 9.009764 24 C 6.910308 9.155390 4.228682 3.501697 8.107725 25 C 6.046738 8.245188 2.849258 4.820762 7.315536 26 C 3.623580 4.165871 4.410380 11.311538 4.260264 27 C 4.003109 4.542516 5.168121 11.526014 4.471454 28 C 4.966011 4.962065 6.510772 12.850488 5.126909 29 C 5.553724 5.069191 7.179011 13.910117 5.576025 30 C 5.283292 4.724738 6.658579 13.741111 5.402098 31 C 4.369121 4.260258 5.336461 12.503952 4.764612 32 H 2.094474 2.144663 6.881644 10.889348 1.077422 33 H 3.224400 2.146904 6.089136 12.468703 3.140440 34 H 3.495039 5.414616 1.963203 8.144248 4.741846 35 H 5.064002 5.867489 3.314918 10.914581 6.006613 36 H 7.349207 8.954223 3.340512 7.705569 8.580434 37 H 7.620887 9.509392 4.075698 5.620147 8.854102 38 H 8.837924 10.897296 5.825665 3.482905 10.014778 39 H 7.088994 9.347646 4.861876 3.484182 8.220989 40 H 5.505657 7.691231 2.492030 5.632210 6.768684 41 H 3.955882 4.916837 4.920317 10.751162 4.542611 42 H 6.465176 5.755090 8.247497 14.918044 6.341992 43 H 6.038533 5.194171 7.413556 14.630730 6.060841 44 H 3.283484 3.900032 3.763826 10.634459 4.106971 45 H 2.617371 4.195218 2.695270 8.931405 3.813708 46 H 5.622699 7.073846 2.924827 9.532020 6.710783 47 H 6.652373 7.841616 3.442821 10.485869 7.718580 48 H 5.881060 6.795666 4.132946 11.228265 6.762002 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438664 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866527 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054493 4.644418 4.772424 3.903910 4.683078 18 C 6.703016 4.263462 4.238715 3.656583 4.326144 19 C 10.730419 8.836408 8.881909 8.881639 9.192119 20 C 7.544253 5.242693 5.250233 4.912802 5.438274 21 C 8.530580 6.309419 6.508928 6.131036 6.725378 22 C 9.484767 7.380776 7.568033 7.321334 7.829570 23 C 9.563888 7.548898 7.585633 7.508457 7.869303 24 C 8.698703 6.687500 6.542265 6.558383 6.808809 25 C 7.652930 5.487313 5.288058 5.200209 5.508615 26 C 3.288791 2.527654 1.516856 2.516161 3.004353 27 C 4.020753 3.635617 2.525752 3.555135 3.568257 28 C 4.601428 4.770868 3.793463 4.696253 4.572380 29 C 4.613961 5.106091 4.334196 5.072474 5.081263 30 C 3.982184 4.384111 3.832061 4.406651 4.702473 31 C 3.266578 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119494 6.636144 7.564192 33 H 1.077247 2.824507 3.701140 4.708878 5.897317 34 H 4.702453 2.635685 1.919556 2.480674 3.010682 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919315 5.584693 5.822192 4.936930 5.688737 37 H 8.706271 6.488318 6.815145 6.306694 7.009521 38 H 10.310800 8.253313 8.534867 8.253696 8.805589 39 H 9.002492 7.132158 6.871159 7.025581 7.144485 40 H 7.110871 4.981065 4.553568 4.566515 4.737029 41 H 4.528552 3.894212 2.722211 3.780572 3.654791 42 H 5.437344 6.153091 5.413544 6.115785 6.037553 43 H 4.438189 5.042314 4.676273 5.095198 5.453681 44 H 2.639859 1.086321 2.183123 2.664019 4.134653 45 H 3.272771 1.087361 2.157214 2.846156 4.212742 46 H 6.182673 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818015 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763927 2.446766 2.417166 23 C 6.305765 5.195536 4.257386 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192051 5.723103 10.259293 6.735350 27 C 4.828304 7.188273 6.530941 10.535847 7.363991 28 C 6.071712 8.467169 7.875498 11.878829 8.740177 29 C 6.522821 8.911509 8.508115 12.900159 9.518455 30 C 5.828942 8.134686 7.910538 12.683250 9.047372 31 C 4.499867 6.781646 6.560178 11.427215 7.714892 32 H 7.058361 8.499371 7.730638 10.101946 8.036105 33 H 5.474571 7.183821 7.018300 11.441220 8.011356 34 H 2.471886 4.215846 3.205209 7.089147 3.804146 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718734 2.721930 4.570632 2.155747 38 H 6.851520 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032376 2.676903 4.580454 2.144324 41 H 4.848317 7.103298 6.269618 9.803109 6.921684 42 H 7.580030 9.971271 9.580134 13.922534 10.586928 43 H 6.474263 8.684002 8.601408 13.555836 9.809052 44 H 3.044830 4.662688 4.599765 9.536043 5.744243 45 H 2.631281 3.929394 3.454797 7.854742 4.314301 46 H 2.745179 4.782771 4.140805 8.473228 5.014665 47 H 2.699150 4.526640 4.395813 9.381822 5.560747 48 H 3.427842 5.713700 5.375105 10.150670 6.475186 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015681 9.054218 9.000451 7.886264 6.675565 27 C 8.707201 9.619745 9.370683 8.140693 7.048270 28 C 10.084176 11.001248 10.734296 9.485972 8.414381 29 C 10.820558 11.834403 11.695287 10.506542 9.357645 30 C 10.279460 11.387152 11.408388 10.317623 9.086620 31 C 8.923405 10.050461 10.127070 9.085923 7.826817 32 H 8.962013 9.525635 9.241082 8.344309 7.703696 33 H 8.978483 10.028893 10.215407 9.381224 8.253452 34 H 5.150196 6.028444 5.845085 4.704522 3.519370 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910031 4.235249 5.267264 5.288778 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287248 9.088106 8.706873 7.420462 6.425484 42 H 11.895140 12.900332 12.735463 11.527312 10.398109 43 H 10.990089 12.148000 12.254039 11.213258 9.952416 44 H 6.707661 7.877591 8.207115 7.446357 6.198502 45 H 5.309641 6.355457 6.568320 5.797361 4.631534 46 H 6.363204 7.338816 7.212737 6.061535 4.841839 47 H 6.749456 7.894716 8.044382 7.084374 5.783825 48 H 7.780932 8.868507 8.852837 7.736659 6.467110 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140937 5.140092 5.716511 6.264089 6.259495 33 H 3.391228 4.303548 4.732811 4.444683 3.555397 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876511 4.949466 4.038498 36 H 7.235030 8.256943 9.529094 9.938334 9.113072 37 H 8.325913 9.154338 10.513651 11.135366 10.472044 38 H 10.034676 10.647032 12.029435 12.830510 12.335111 39 H 8.102653 8.174848 9.471861 10.586603 10.537716 40 H 5.847101 6.099530 7.447737 8.446289 8.271483 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175523 5.236266 4.262829 45 H 3.443815 4.433350 5.668927 6.124806 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324400 47 H 3.996065 4.611342 5.522889 5.913113 5.448201 48 H 2.664159 3.039034 3.795497 4.215040 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720902 0.000000 33 H 2.930158 4.152623 0.000000 34 H 4.416303 5.385353 5.244204 0.000000 35 H 2.803854 7.005377 4.399698 3.489751 0.000000 36 H 7.763253 9.346575 8.018283 5.252163 5.199631 37 H 9.097929 9.409959 9.050682 5.697549 6.828509 38 H 10.983888 10.346218 10.833153 7.058336 8.936544 39 H 9.378725 8.349576 9.753893 4.965050 8.038297 40 H 7.068429 7.169739 7.725634 2.692904 5.585118 41 H 3.358287 5.065709 5.002561 3.154104 4.414042 42 H 3.376724 6.948041 5.218412 6.904251 5.946840 43 H 2.129348 6.938485 3.783368 6.532513 4.530010 44 H 2.971432 5.153166 2.542283 3.533470 2.451454 45 H 4.131067 4.681273 3.705981 2.394655 3.255366 46 H 4.353230 7.438343 6.390453 2.554063 3.054014 47 H 4.500981 8.580164 6.691441 3.838820 2.508830 48 H 3.199625 7.596595 5.773599 3.653536 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264133 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303709 4.943407 4.291270 0.000000 40 H 4.768320 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845203 10.139098 7.350622 5.424770 42 H 10.993530 12.213385 13.901207 11.568676 9.467821 43 H 9.609605 11.098069 13.062262 11.487129 9.183536 44 H 5.522801 6.718540 8.684806 7.984322 5.778355 45 H 4.826129 5.501576 7.205790 6.319627 4.273375 46 H 5.800378 6.802816 8.359037 6.286929 3.970222 47 H 5.429791 6.937241 8.818642 7.498737 5.131875 48 H 6.718273 8.072713 9.857313 7.990380 5.624826 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245734 4.714975 0.000000 45 H 4.478129 7.181691 6.118547 1.767179 0.000000 46 H 3.372014 6.437116 6.187963 4.651477 4.331316 47 H 4.720722 6.816601 6.074782 4.767088 4.906083 48 H 3.316141 5.104182 4.705443 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972928774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574422641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000008 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2396 2189. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000091 0.000005413 0.000002024 2 9 0.000002800 0.000004122 0.000001962 3 9 -0.000002536 -0.000002214 -0.000001181 4 8 -0.000000968 -0.000001264 -0.000000550 5 7 0.000004309 -0.000001228 0.000000303 6 7 0.000004452 -0.000003623 -0.000000849 7 7 0.000007109 -0.000002972 -0.000000160 8 7 -0.000001420 0.000001126 0.000000339 9 7 -0.000003511 -0.000007265 -0.000003185 10 6 0.000005963 -0.000004343 -0.000000852 11 6 0.000006206 -0.000000937 0.000000284 12 6 0.000002976 0.000000583 0.000000604 13 6 0.000000291 0.000000950 0.000000333 14 6 -0.000001014 0.000003057 0.000001014 15 6 -0.000003852 0.000003229 0.000000718 16 6 -0.000001001 0.000003055 0.000000996 17 6 -0.000000129 0.000003821 0.000001415 18 6 -0.000001113 0.000001528 0.000000515 19 6 -0.000003208 -0.000005717 -0.000002591 20 6 -0.000001645 -0.000000241 -0.000000357 21 6 -0.000000827 -0.000000132 -0.000000170 22 6 -0.000001398 -0.000001857 -0.000000899 23 6 -0.000002660 -0.000003860 -0.000001802 24 6 -0.000003385 -0.000004081 -0.000002052 25 6 -0.000002811 -0.000002328 -0.000001209 26 6 0.000000132 0.000000897 0.000000302 27 6 -0.000001201 -0.000000747 -0.000000398 28 6 -0.000001277 -0.000000571 -0.000000463 29 6 0.000000016 0.000001059 0.000000428 30 6 0.000001366 0.000002664 0.000001270 31 6 0.000001521 0.000002497 0.000001114 32 1 0.000006285 -0.000006391 -0.000001563 33 1 0.000006593 0.000000871 0.000001198 34 1 -0.000001260 -0.000001125 -0.000000630 35 1 -0.000000098 0.000004565 0.000001717 36 1 0.000000082 0.000004561 0.000001749 37 1 0.000000085 0.000001440 0.000000550 38 1 -0.000000822 -0.000001734 -0.000000793 39 1 -0.000004280 -0.000005654 -0.000002697 40 1 -0.000003388 -0.000002458 -0.000001369 41 1 -0.000002140 -0.000002103 -0.000001064 42 1 -0.000000084 0.000001113 0.000000420 43 1 0.000002362 0.000004068 0.000001842 44 1 0.000003953 0.000002233 0.000001380 45 1 0.000002994 0.000000030 0.000000374 46 1 -0.000004816 0.000001726 0.000000010 47 1 -0.000004746 0.000004853 0.000001210 48 1 -0.000003999 0.000003383 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007265 RMS 0.000002682 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 0.000000046 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 4.00D-11 DEPred=-2.49D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.08039446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45673 0.54327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 0.00000 2.56224 R4 2.53967 0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 0.00000 -0.00000 0.00000 -0.00000 2.49166 R13 2.45944 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0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R37 2.64317 -0.00000 -0.00000 0.00000 -0.00000 2.64317 R38 2.04120 -0.00000 -0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 -0.00000 0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 -0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 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 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.381324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102876 6.706423 2 9 0 -1.699278 11.030192 3.033315 3 9 0 2.320439 9.171560 -0.074984 4 8 0 1.177585 8.315606 4.491146 5 7 0 1.079832 11.286289 4.981160 6 7 0 2.364998 11.070285 5.328380 7 7 0 2.159984 13.023990 4.212445 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576365 4.014594 12.029181 10 6 0 2.968594 12.139604 4.846968 11 6 0 0.978609 12.447411 4.314604 12 6 0 0.046883 10.313645 5.240528 13 6 0 0.063548 9.133606 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261717 7.089067 3.486859 16 6 0 -1.427504 7.895020 5.824002 17 6 0 -2.170443 7.374845 8.072033 18 6 0 -0.877059 7.027929 7.795431 19 6 0 2.820369 4.524948 11.313518 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208781 6.272140 10.078871 22 6 0 0.686820 5.661134 10.934427 23 6 0 1.889665 5.153227 10.432865 24 6 0 2.180753 5.263822 9.070537 25 6 0 1.275251 5.874565 8.223249 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172604 1.994432 28 6 0 1.316978 9.629085 0.693064 29 6 0 0.422669 10.534036 0.153055 30 6 0 -0.605853 11.000349 0.960013 31 6 0 -0.699050 10.542219 2.258823 32 1 0 4.029066 12.289103 4.964809 33 1 0 0.039477 12.822858 3.943751 34 1 0 0.993770 7.855471 5.327940 35 1 0 -2.085064 8.974371 4.124946 36 1 0 -2.727319 7.232089 8.981709 37 1 0 -1.126490 6.675053 10.482839 38 1 0 0.465396 5.580114 11.988533 39 1 0 3.109670 4.870371 8.684131 40 1 0 1.494076 5.954993 7.169066 41 1 0 1.937967 8.466341 2.381130 42 1 0 0.532957 10.865636 -0.868447 43 1 0 -1.330830 11.713250 0.596397 44 1 0 -0.907597 10.831383 5.208787 45 1 0 0.198767 9.920686 6.242959 46 1 0 -0.410916 6.452188 3.721434 47 1 0 -2.176939 6.517090 3.627398 48 1 0 -1.196976 7.386882 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382300 3.403401 5.619233 3.012412 0.000000 6 N 6.200842 4.667684 5.727433 3.114349 1.348655 7 N 7.487685 4.501053 5.766196 4.817848 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523121 9 N 9.328490 12.568876 13.216750 9.004156 10.429996 10 C 7.363545 5.129246 5.784030 4.237604 2.076915 11 C 6.297486 3.289573 5.639166 4.140359 1.342665 12 C 3.966719 2.904188 5.893054 2.414999 1.442322 13 C 3.993443 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753049 3.991195 5.464005 2.909156 5.033136 16 C 1.731274 4.206078 7.104552 2.956330 4.300909 17 C 1.711941 6.242776 9.474709 4.991701 5.951234 18 C 2.538429 6.274703 8.761425 4.098533 5.466550 19 C 8.171747 11.458935 12.310115 7.975750 9.425708 20 C 3.975516 7.546839 9.489560 4.772255 6.241996 21 C 4.688368 8.631367 10.858378 6.109045 7.265595 22 C 6.059778 9.846208 11.670430 6.985910 8.199891 23 C 6.749153 10.108045 11.258218 6.768436 8.245687 24 C 6.283958 9.206178 9.946381 5.593796 7.362414 25 C 4.971844 7.897071 8.990176 4.460584 6.311583 26 C 5.203822 2.363852 3.615359 2.349413 2.870369 27 C 6.352175 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930350 30 C 6.833074 2.344152 3.602621 4.780941 4.369545 31 C 5.530504 1.355880 4.054957 3.669173 3.336042 32 H 8.282724 6.174905 6.167495 4.913653 3.115106 33 H 6.210110 2.658159 5.889397 4.680839 2.125935 34 H 4.140276 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132030 10.548228 6.048756 6.850937 37 H 4.410668 8.648164 11.383387 6.625750 7.509982 38 H 6.753320 10.704443 12.722740 8.012549 9.057662 39 H 7.106750 9.643708 9.790057 5.760531 7.680901 40 H 4.914957 7.284202 7.969031 3.583841 5.777650 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268919 2.557516 4.499190 5.745015 5.021926 44 H 3.696900 2.323567 6.410418 3.345464 2.051494 45 H 3.624461 3.890424 6.706646 2.569673 2.057495 46 H 4.224053 4.805363 5.409998 2.566733 5.213230 47 H 3.538568 4.577029 6.401583 3.903019 5.931652 48 H 4.648397 3.725025 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687457 0.000000 9 N 9.805658 12.011525 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861371 0.000000 11 C 2.201429 1.318532 5.760402 11.720727 2.082834 12 C 2.440057 3.587216 3.289155 9.910655 3.467768 13 C 3.199081 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691605 6.888964 3.133188 10.287404 6.727062 16 C 4.971018 6.463243 1.301480 8.865702 6.188438 17 C 6.461745 8.097028 2.300805 7.744424 7.714511 18 C 5.739156 7.616702 1.376340 6.843816 7.043557 19 C 8.880917 11.094822 6.465148 1.159381 9.991058 20 C 6.218569 8.288063 2.455724 5.377842 7.513921 21 C 7.225905 9.252755 3.729502 4.819497 8.479131 22 C 7.968875 10.078040 4.867717 3.501293 9.177920 23 C 7.829003 10.035717 5.070849 2.586439 9.009761 24 C 6.910333 9.155419 4.228682 3.501697 8.107750 25 C 6.046761 8.245215 2.849258 4.820761 7.315559 26 C 3.623600 4.165872 4.410381 11.311540 4.260280 27 C 4.003134 4.542511 5.168120 11.526009 4.471472 28 C 4.966041 4.962065 6.510771 12.850482 5.126935 29 C 5.553755 5.069199 7.179011 13.910115 5.576056 30 C 5.283321 4.724752 6.658580 13.741114 5.402128 31 C 4.369144 4.260269 5.336463 12.503957 4.764635 32 H 2.094474 2.144663 6.881640 10.889344 1.077422 33 H 3.224400 2.146904 6.089146 12.468732 3.140440 34 H 3.495039 5.414607 1.963202 8.144247 4.741842 35 H 5.064007 5.867495 3.314918 10.914582 6.006619 36 H 7.349168 8.954202 3.340512 7.705569 8.580398 37 H 7.620827 9.509351 4.075696 5.620148 8.854043 38 H 8.837880 10.897269 5.825663 3.482906 10.014733 39 H 7.089044 9.347694 4.861877 3.484182 8.221039 40 H 5.505710 7.691278 2.492031 5.632210 6.768734 41 H 3.955902 4.916825 4.920314 10.751153 4.542621 42 H 6.465209 5.755100 8.247496 14.918041 6.342026 43 H 6.038561 5.194191 7.413558 14.630736 6.060873 44 H 3.283482 3.900034 3.763842 10.634487 4.106971 45 H 2.617364 4.195219 2.695280 8.931431 3.813704 46 H 5.622704 7.073839 2.924814 9.531995 6.710784 47 H 6.652378 7.841615 3.442810 10.485845 7.718584 48 H 5.881072 6.795665 4.132938 11.228245 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560259 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054483 4.644406 4.772418 3.903910 4.683084 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730438 8.836427 8.881913 8.881636 9.192101 20 C 7.544260 5.242701 5.250234 4.912801 5.438265 21 C 8.530571 6.309412 6.508921 6.131033 6.725374 22 C 9.484764 7.380776 7.568028 7.321331 7.829563 23 C 9.563904 7.548915 7.585637 7.508454 7.869287 24 C 8.698736 6.687531 6.542277 6.558381 6.808787 25 C 7.652960 5.487343 5.288070 5.200207 5.508594 26 C 3.288781 2.527655 1.516856 2.516161 3.004353 27 C 4.020737 3.635618 2.525752 3.555135 3.568257 28 C 4.601414 4.770869 3.793463 4.696252 4.572379 29 C 4.613953 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701127 4.708874 5.897306 34 H 4.702446 2.635689 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919303 5.584677 5.822185 4.936931 5.688745 37 H 8.706244 6.488295 6.815130 6.306691 7.009524 38 H 10.310788 8.253304 8.534858 8.253693 8.805584 39 H 9.002540 7.132201 6.871178 7.025579 7.144457 40 H 7.110918 4.981111 4.553590 4.566513 4.737000 41 H 4.528533 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037551 43 H 4.438194 5.042315 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192046 5.723101 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071711 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134683 7.910538 12.683253 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714894 32 H 7.058352 8.499335 7.730616 10.101939 8.036086 33 H 5.474573 7.183823 7.018310 11.441247 8.011371 34 H 2.471884 4.215839 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718737 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269613 9.803100 6.921677 42 H 7.580029 9.971268 9.580132 13.922531 10.586925 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044835 4.662684 4.599774 9.536069 5.744259 45 H 2.631274 3.929373 3.454794 7.854766 4.314311 46 H 2.745179 4.782776 4.140798 8.473205 5.014651 47 H 2.699150 4.526651 4.395810 9.381800 5.560736 48 H 3.427843 5.713705 5.375101 10.150651 6.475177 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015673 9.054212 9.000452 7.886272 6.675573 27 C 8.707191 9.619734 9.370679 8.140695 7.048273 28 C 10.084165 11.001238 10.734291 9.485973 8.414383 29 C 10.820550 11.834396 11.695285 10.506546 9.357649 30 C 10.279455 11.387149 11.408390 10.317631 9.086628 31 C 8.923401 10.050459 10.127074 9.085933 7.826827 32 H 8.961966 9.525593 9.241072 8.344330 7.703715 33 H 8.978487 10.028903 10.215431 9.381259 8.253484 34 H 5.150185 6.028435 5.845084 4.704530 3.519379 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287235 9.088093 8.706865 7.420461 6.425484 42 H 11.895132 12.900324 12.735460 11.527314 10.398112 43 H 10.990085 12.147999 12.254044 11.213268 9.952425 44 H 6.707664 7.877601 8.207138 7.446392 6.198536 45 H 5.309632 6.355457 6.568341 5.797400 4.631571 46 H 6.363197 7.338804 7.212716 6.061506 4.841812 47 H 6.749455 7.894710 8.044363 7.084344 5.783796 48 H 7.780927 8.868499 8.852821 7.736637 6.467090 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140958 5.140119 5.716549 6.264131 6.259533 33 H 3.391203 4.303515 4.732775 4.444650 3.555373 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113068 37 H 8.325899 9.154322 10.513636 11.135353 10.472033 38 H 10.034667 10.647018 12.029421 12.830499 12.335104 39 H 8.102667 8.174856 9.471866 10.586611 10.537730 40 H 5.847117 6.099542 7.447746 8.446299 8.271497 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451845 46 H 3.360045 3.611983 4.716918 5.485406 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720930 0.000000 33 H 2.930139 4.152623 0.000000 34 H 4.416303 5.385349 5.244196 0.000000 35 H 2.803854 7.005384 4.399700 3.489749 0.000000 36 H 7.763249 9.346531 8.018284 5.252156 5.199633 37 H 9.097918 9.409887 9.050672 5.697532 6.828508 38 H 10.983882 10.346158 10.833156 7.058323 8.936544 39 H 9.378741 8.349625 9.753939 4.965065 8.038298 40 H 7.068446 7.169789 7.725677 2.692929 5.585119 41 H 3.358287 5.065728 5.002528 3.154102 4.414043 42 H 3.376724 6.948088 5.218380 6.904250 5.946839 43 H 2.129348 6.938525 3.783351 6.532513 4.530010 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705987 2.394661 3.255361 46 H 4.353230 7.438347 6.390439 2.554057 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199623 7.596609 5.773583 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845185 10.139081 7.350626 5.424780 42 H 10.993528 12.213372 13.901196 11.568682 9.467829 43 H 9.609602 11.098059 13.062256 11.487144 9.183550 44 H 5.522794 6.718528 8.684809 7.984367 5.778400 45 H 4.826104 5.501547 7.205780 6.319680 4.273431 46 H 5.800384 6.802816 8.359028 6.286893 3.970184 47 H 5.429805 6.937252 8.818641 7.498698 5.131834 48 H 6.718281 8.072714 9.857307 7.990353 5.624800 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372015 6.437114 6.187962 4.651479 4.331314 47 H 4.720723 6.816599 6.074780 4.767090 4.906078 48 H 3.316141 5.104180 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972379847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573873731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000006 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000085 0.000005401 0.000002068 2 9 0.000002784 0.000004151 0.000001945 3 9 -0.000002570 -0.000002199 -0.000001155 4 8 -0.000001009 -0.000001247 -0.000000604 5 7 0.000004626 -0.000001155 0.000000141 6 7 0.000004414 -0.000003557 -0.000000777 7 7 0.000007031 -0.000002911 -0.000000156 8 7 -0.000001402 0.000001209 0.000000241 9 7 -0.000003578 -0.000007215 -0.000003216 10 6 0.000005941 -0.000004561 -0.000000899 11 6 0.000006136 -0.000000832 0.000000461 12 6 0.000003008 0.000000555 0.000000612 13 6 0.000000258 0.000000691 0.000000323 14 6 -0.000001077 0.000003059 0.000001020 15 6 -0.000003839 0.000003281 0.000000744 16 6 -0.000000841 0.000002993 0.000001054 17 6 -0.000000344 0.000003816 0.000001398 18 6 -0.000001068 0.000001603 0.000000409 19 6 -0.000003161 -0.000005727 -0.000002597 20 6 -0.000001578 -0.000000305 -0.000000286 21 6 -0.000000914 -0.000000114 -0.000000147 22 6 -0.000001375 -0.000001904 -0.000000913 23 6 -0.000002584 -0.000003908 -0.000001822 24 6 -0.000003339 -0.000004083 -0.000001946 25 6 -0.000002794 -0.000002302 -0.000001254 26 6 0.000000226 0.000000842 0.000000363 27 6 -0.000001138 -0.000000768 -0.000000467 28 6 -0.000001195 -0.000000653 -0.000000387 29 6 0.000000004 0.000001082 0.000000406 30 6 0.000001367 0.000002716 0.000001165 31 6 0.000001372 0.000002605 0.000001155 32 1 0.000006308 -0.000006384 -0.000001589 33 1 0.000006557 0.000000872 0.000001201 34 1 -0.000001269 -0.000001127 -0.000000595 35 1 -0.000000099 0.000004575 0.000001711 36 1 0.000000073 0.000004569 0.000001743 37 1 0.000000088 0.000001399 0.000000540 38 1 -0.000000844 -0.000001751 -0.000000761 39 1 -0.000004287 -0.000005621 -0.000002695 40 1 -0.000003385 -0.000002429 -0.000001366 41 1 -0.000002163 -0.000002100 -0.000001082 42 1 -0.000000090 0.000001122 0.000000408 43 1 0.000002381 0.000004058 0.000001855 44 1 0.000003864 0.000002252 0.000001356 45 1 0.000002981 0.000000049 0.000000428 46 1 -0.000004799 0.000001712 0.000000016 47 1 -0.000004752 0.000004845 0.000001205 48 1 -0.000004009 0.000003397 0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007215 RMS 0.000002681 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 0.000000018 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= -6.14D-11 DEPred=-2.38D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.81124227D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.307253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902448 8.102858 6.706417 2 9 0 -1.699269 11.030201 3.033326 3 9 0 2.320428 9.171558 -0.074992 4 8 0 1.177583 8.315593 4.491138 5 7 0 1.079843 11.286280 4.981157 6 7 0 2.365014 11.070268 5.328353 7 7 0 2.159988 13.023986 4.212444 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576368 4.014619 12.029196 10 6 0 2.968606 12.139590 4.846942 11 6 0 0.978613 12.447411 4.314616 12 6 0 0.046895 10.313636 5.240531 13 6 0 0.063549 9.133600 4.239015 14 6 0 -1.257828 8.318818 4.395546 15 6 0 -1.261728 7.089071 3.486856 16 6 0 -1.427505 7.895018 5.824001 17 6 0 -2.170451 7.374828 8.072027 18 6 0 -0.877062 7.027924 7.795429 19 6 0 2.820371 4.524967 11.313529 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208797 6.272119 10.078868 22 6 0 0.686806 5.661120 10.934427 23 6 0 1.889665 5.153240 10.432873 24 6 0 2.180767 5.263855 9.070549 25 6 0 1.275263 5.874591 8.223258 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221018 9.172600 1.994428 28 6 0 1.316972 9.629085 0.693061 29 6 0 0.422667 10.534044 0.153058 30 6 0 -0.605850 11.000360 0.960021 31 6 0 -0.699046 10.542225 2.258830 32 1 0 4.029081 12.289084 4.964767 33 1 0 0.039476 12.822865 3.943783 34 1 0 0.993770 7.855461 5.327935 35 1 0 -2.085063 8.974377 4.124951 36 1 0 -2.727330 7.232065 8.981700 37 1 0 -1.126517 6.675010 10.482830 38 1 0 0.465371 5.580084 11.988529 39 1 0 3.109695 4.870424 8.684149 40 1 0 1.494099 5.955034 7.169079 41 1 0 1.937960 8.466331 2.381121 42 1 0 0.532954 10.865648 -0.868443 43 1 0 -1.330824 11.713266 0.596410 44 1 0 -0.907584 10.831377 5.208797 45 1 0 0.198785 9.920674 6.242960 46 1 0 -0.410930 6.452186 3.721427 47 1 0 -2.176953 6.517098 3.627395 48 1 0 -1.196989 7.386889 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848564 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647512 4.215518 4.784174 0.000000 5 N 5.382317 3.403393 5.619230 3.012417 0.000000 6 N 6.200866 4.667671 5.727410 3.114347 1.348655 7 N 7.487700 4.501040 5.766199 4.817859 2.185693 8 N 2.551119 5.225409 7.391482 2.794644 4.523117 9 N 9.328490 12.568866 13.216760 9.004157 10.429982 10 C 7.363567 5.129230 5.784011 4.237607 2.076915 11 C 6.297498 3.289565 5.639179 4.140371 1.342665 12 C 3.966735 2.904188 5.893053 2.415000 1.442322 13 C 3.993450 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753039 3.991195 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300912 17 C 1.711941 6.242778 9.474711 4.991707 5.951248 18 C 2.538429 6.274701 8.761429 4.098536 5.466554 19 C 8.171747 11.458926 12.310124 7.975752 9.425695 20 C 3.975516 7.546834 9.489565 4.772258 6.241994 21 C 4.688367 8.631368 10.858388 6.109055 7.265608 22 C 6.059777 9.846206 11.670441 6.985918 8.199898 23 C 6.749154 10.108037 11.258226 6.768438 8.245678 24 C 6.283959 9.206166 9.946385 5.593790 7.362389 25 C 4.971846 7.897059 8.990179 4.460577 6.311559 26 C 5.203826 2.363852 3.615359 2.349414 2.870366 27 C 6.352177 3.613595 2.343332 2.640059 3.661711 28 C 7.502888 4.066654 1.343935 4.021204 4.603291 29 C 7.740385 3.611749 2.347312 4.930554 4.930343 30 C 6.833077 2.344152 3.602621 4.780941 4.369536 31 C 5.530508 1.355880 4.054957 3.669173 3.336035 32 H 8.282748 6.174888 6.167466 4.913654 3.115106 33 H 6.210115 2.658159 5.889426 4.680853 2.125936 34 H 4.140281 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348575 4.011810 36 H 2.442511 7.132033 10.548230 6.048762 6.850954 37 H 4.410667 8.648170 11.383400 6.625765 7.510010 38 H 6.753319 10.704444 12.722754 8.012561 9.057678 39 H 7.106751 9.643691 9.790058 5.760519 7.680862 40 H 4.914959 7.284186 7.969028 3.583822 5.777611 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498189 2.587387 5.970213 5.890148 43 H 7.268922 2.557516 4.499190 5.745015 5.021916 44 H 3.696912 2.323569 6.410421 3.345464 2.051494 45 H 3.624485 3.890425 6.706643 2.569672 2.057496 46 H 4.224044 4.805363 5.409999 2.566732 5.213232 47 H 3.538552 4.577029 6.401583 3.903018 5.931652 48 H 4.648388 3.725026 4.678877 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687454 0.000000 9 N 9.805654 12.011512 7.606904 0.000000 10 C 1.318912 1.355953 6.150979 10.861366 0.000000 11 C 2.201430 1.318532 5.760396 11.720710 2.082834 12 C 2.440057 3.587216 3.289147 9.910639 3.467768 13 C 3.199075 4.419374 2.954251 9.961465 4.224323 14 C 4.643876 5.818384 2.463370 10.008405 5.715313 15 C 5.691600 6.888965 3.133196 10.287419 6.727058 16 C 4.971025 6.463245 1.301480 8.865703 6.188443 17 C 6.461770 8.097041 2.300805 7.744424 7.714534 18 C 5.739170 7.616707 1.376340 6.843816 7.043569 19 C 8.880915 11.094812 6.465149 1.159381 9.991056 20 C 6.218579 8.288063 2.455724 5.377842 7.513929 21 C 7.225934 9.252771 3.729504 4.819497 8.479159 22 C 7.968898 10.078051 4.867718 3.501293 9.177944 23 C 7.829004 10.035709 5.070850 2.586439 9.009762 24 C 6.910312 9.155395 4.228682 3.501697 8.107730 25 C 6.046742 8.245194 2.849258 4.820761 7.315540 26 C 3.623584 4.165871 4.410380 11.311539 4.260268 27 C 4.003115 4.542515 5.168121 11.526014 4.471458 28 C 4.966017 4.962065 6.510772 12.850488 5.126915 29 C 5.553731 5.069192 7.179011 13.910117 5.576032 30 C 5.283298 4.724741 6.658579 13.741112 5.402105 31 C 4.369126 4.260260 5.336461 12.503953 4.764617 32 H 2.094474 2.144663 6.881643 10.889346 1.077422 33 H 3.224400 2.146904 6.089138 12.468708 3.140440 34 H 3.495039 5.414614 1.963203 8.144248 4.741845 35 H 5.064003 5.867491 3.314918 10.914581 6.006614 36 H 7.349199 8.954219 3.340512 7.705569 8.580426 37 H 7.620874 9.509383 4.075698 5.620147 8.854089 38 H 8.837914 10.897290 5.825664 3.482905 10.014768 39 H 7.089004 9.347655 4.861877 3.484182 8.220999 40 H 5.505668 7.691240 2.492031 5.632210 6.768694 41 H 3.955886 4.916834 4.920317 10.751161 4.542614 42 H 6.465183 5.755092 8.247497 14.918044 6.342000 43 H 6.038539 5.194175 7.413557 14.630731 6.060848 44 H 3.283483 3.900033 3.763830 10.634465 4.106971 45 H 2.617369 4.195218 2.695272 8.931409 3.813707 46 H 5.622700 7.073844 2.924824 9.532015 6.710783 47 H 6.652374 7.841615 3.442819 10.485864 7.718581 48 H 5.881062 6.795665 4.132944 11.228261 6.762004 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438662 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866526 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054491 4.644415 4.772423 3.903910 4.683079 18 C 6.703016 4.263462 4.238715 3.656583 4.326143 19 C 10.730422 8.836412 8.881910 8.881639 9.192115 20 C 7.544254 5.242694 5.250233 4.912802 5.438272 21 C 8.530578 6.309417 6.508927 6.131035 6.725377 22 C 9.484766 7.380776 7.568032 7.321333 7.829569 23 C 9.563891 7.548901 7.585634 7.508456 7.869300 24 C 8.698710 6.687507 6.542268 6.558383 6.808804 25 C 7.652936 5.487319 5.288060 5.200209 5.508611 26 C 3.288788 2.527654 1.516856 2.516161 3.004353 27 C 4.020749 3.635617 2.525752 3.555135 3.568257 28 C 4.601424 4.770869 3.793463 4.696253 4.572380 29 C 4.613959 5.106091 4.334196 5.072474 5.081263 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119495 6.636145 7.564193 33 H 1.077247 2.824507 3.701137 4.708877 5.897314 34 H 4.702451 2.635686 1.919556 2.480673 3.010681 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919313 5.584689 5.822191 4.936930 5.688739 37 H 8.706265 6.488313 6.815142 6.306693 7.009522 38 H 10.310797 8.253310 8.534865 8.253695 8.805588 39 H 9.002502 7.132167 6.871163 7.025581 7.144479 40 H 7.110881 4.981075 4.553573 4.566515 4.737023 41 H 4.528548 3.894212 2.722211 3.780572 3.654791 42 H 5.437342 6.153091 5.413544 6.115785 6.037553 43 H 4.438189 5.042314 4.676273 5.095198 5.453681 44 H 2.639861 1.086321 2.183123 2.664020 4.134653 45 H 3.272772 1.087361 2.157213 2.846155 4.212741 46 H 6.182670 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818013 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259294 6.735350 27 C 4.828304 7.188272 6.530941 10.535847 7.363991 28 C 6.071712 8.467168 7.875497 11.878829 8.740177 29 C 6.522821 8.911509 8.508115 12.900159 9.518455 30 C 5.828942 8.134685 7.910538 12.683250 9.047372 31 C 4.499867 6.781645 6.560178 11.427216 7.714892 32 H 7.058359 8.499363 7.730633 10.101943 8.036101 33 H 5.474571 7.183821 7.018302 11.441226 8.011359 34 H 2.471886 4.215844 3.205208 7.089147 3.804146 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103297 6.269617 9.803108 6.921683 42 H 7.580030 9.971270 9.580133 13.922534 10.586928 43 H 6.474262 8.684001 8.601408 13.555837 9.809052 44 H 3.044831 4.662687 4.599766 9.536048 5.744246 45 H 2.631279 3.929389 3.454796 7.854747 4.314303 46 H 2.745179 4.782772 4.140803 8.473223 5.014662 47 H 2.699150 4.526643 4.395812 9.381817 5.560745 48 H 3.427842 5.713701 5.375104 10.150666 6.475184 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000451 7.886266 6.675567 27 C 8.707200 9.619743 9.370683 8.140694 7.048271 28 C 10.084174 11.001247 10.734296 9.485973 8.414382 29 C 10.820557 11.834402 11.695287 10.506544 9.357646 30 C 10.279459 11.387151 11.408389 10.317625 9.086622 31 C 8.923404 10.050460 10.127071 9.085925 7.826819 32 H 8.962003 9.525625 9.241079 8.344313 7.703700 33 H 8.978484 10.028895 10.215412 9.381231 8.253459 34 H 5.150194 6.028442 5.845085 4.704524 3.519372 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287246 9.088104 8.706872 7.420462 6.425484 42 H 11.895138 12.900330 12.735463 11.527313 10.398110 43 H 10.990088 12.148000 12.254040 11.213261 9.952418 44 H 6.707661 7.877593 8.207119 7.446364 6.198509 45 H 5.309639 6.355457 6.568324 5.797369 4.631541 46 H 6.363202 7.338813 7.212733 6.061529 4.841833 47 H 6.749456 7.894715 8.044378 7.084368 5.783819 48 H 7.780931 8.868505 8.852833 7.736654 6.467105 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140942 5.140098 5.716520 6.264098 6.259503 33 H 3.391221 4.303540 4.732802 4.444675 3.555391 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235029 8.256942 9.529093 9.938333 9.113071 37 H 8.325910 9.154335 10.513647 11.135363 10.472041 38 H 10.034674 10.647030 12.029433 12.830508 12.335109 39 H 8.102657 8.174850 9.471863 10.586605 10.537720 40 H 5.847105 6.099534 7.447740 8.446292 8.271487 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175522 5.236266 4.262828 45 H 3.443815 4.433351 5.668928 6.124806 5.451844 46 H 3.360045 3.611984 4.716919 5.485408 5.324400 47 H 3.996065 4.611342 5.522888 5.913113 5.448201 48 H 2.664159 3.039034 3.795497 4.215039 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720908 0.000000 33 H 2.930153 4.152623 0.000000 34 H 4.416303 5.385352 5.244202 0.000000 35 H 2.803854 7.005378 4.399699 3.489750 0.000000 36 H 7.763252 9.346565 8.018283 5.252162 5.199632 37 H 9.097927 9.409943 9.050680 5.697546 6.828509 38 H 10.983887 10.346204 10.833154 7.058333 8.936544 39 H 9.378729 8.349585 9.753903 4.965053 8.038297 40 H 7.068433 7.169749 7.725643 2.692909 5.585118 41 H 3.358287 5.065714 5.002553 3.154104 4.414042 42 H 3.376724 6.948051 5.218404 6.904251 5.946839 43 H 2.129348 6.938494 3.783363 6.532513 4.530010 44 H 2.971432 5.153166 2.542284 3.533471 2.451454 45 H 4.131067 4.681272 3.705982 2.394656 3.255365 46 H 4.353231 7.438344 6.390450 2.554061 3.054014 47 H 4.500981 8.580165 6.691439 3.838819 2.508830 48 H 3.199625 7.596598 5.773595 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264134 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176551 8.845199 10.139095 7.350624 5.424773 42 H 10.993530 12.213382 13.901205 11.568678 9.467824 43 H 9.609604 11.098066 13.062260 11.487133 9.183540 44 H 5.522799 6.718537 8.684806 7.984332 5.778365 45 H 4.826123 5.501569 7.205787 6.319638 4.273387 46 H 5.800379 6.802815 8.359035 6.286921 3.970214 47 H 5.429795 6.937243 8.818642 7.498729 5.131867 48 H 6.718275 8.072713 9.857311 7.990375 5.624821 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245733 4.714974 0.000000 45 H 4.478129 7.181692 6.118547 1.767179 0.000000 46 H 3.372015 6.437116 6.187964 4.651478 4.331315 47 H 4.720722 6.816601 6.074782 4.767088 4.906082 48 H 3.316141 5.104182 4.705443 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972962241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574456105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2730 2682. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000149 0.000005404 0.000002044 2 9 0.000002812 0.000004120 0.000001932 3 9 -0.000002520 -0.000002216 -0.000001189 4 8 -0.000000999 -0.000001248 -0.000000579 5 7 0.000004403 -0.000001219 0.000000206 6 7 0.000004342 -0.000003547 -0.000000769 7 7 0.000007097 -0.000002935 -0.000000190 8 7 -0.000001389 0.000001153 0.000000228 9 7 -0.000003481 -0.000007291 -0.000003143 10 6 0.000006000 -0.000004401 -0.000000890 11 6 0.000006209 -0.000000970 0.000000413 12 6 0.000003045 0.000000595 0.000000613 13 6 0.000000247 0.000000836 0.000000281 14 6 -0.000001048 0.000003064 0.000001025 15 6 -0.000003856 0.000003259 0.000000717 16 6 -0.000000978 0.000003067 0.000000971 17 6 -0.000000259 0.000003838 0.000001413 18 6 -0.000001114 0.000001558 0.000000540 19 6 -0.000003416 -0.000005557 -0.000002813 20 6 -0.000001615 -0.000000272 -0.000000334 21 6 -0.000000853 -0.000000126 -0.000000102 22 6 -0.000001251 -0.000001933 -0.000000939 23 6 -0.000002555 -0.000003940 -0.000001726 24 6 -0.000003372 -0.000004122 -0.000001852 25 6 -0.000002777 -0.000002336 -0.000001237 26 6 0.000000139 0.000000896 0.000000307 27 6 -0.000001229 -0.000000731 -0.000000366 28 6 -0.000001222 -0.000000618 -0.000000424 29 6 -0.000000012 0.000001090 0.000000403 30 6 0.000001327 0.000002684 0.000001282 31 6 0.000001513 0.000002487 0.000001151 32 1 0.000006293 -0.000006384 -0.000001565 33 1 0.000006581 0.000000867 0.000001184 34 1 -0.000001256 -0.000001137 -0.000000609 35 1 -0.000000076 0.000004548 0.000001722 36 1 0.000000081 0.000004566 0.000001747 37 1 0.000000088 0.000001444 0.000000542 38 1 -0.000000834 -0.000001714 -0.000000808 39 1 -0.000004317 -0.000005643 -0.000002710 40 1 -0.000003399 -0.000002451 -0.000001393 41 1 -0.000002135 -0.000002106 -0.000001075 42 1 -0.000000083 0.000001117 0.000000401 43 1 0.000002371 0.000004059 0.000001838 44 1 0.000003921 0.000002245 0.000001376 45 1 0.000002981 0.000000048 0.000000389 46 1 -0.000004802 0.000001713 0.000000012 47 1 -0.000004743 0.000004851 0.000001207 48 1 -0.000004004 0.000003386 0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007291 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000052 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= -1.14D-11 DEPred=-4.31D-12 R= 2.64D+00 Trust test= 2.64D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-6.57676214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15074 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 -0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13299 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00001 0.00001 -3.12076 D5 1.24162 -0.00000 0.00000 0.00002 0.00002 1.24164 D6 -0.85336 0.00000 0.00000 0.00002 0.00002 -0.85334 D7 -2.93646 -0.00000 0.00000 0.00002 0.00002 -2.93644 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07614 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 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3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.384793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902425 8.102915 6.706438 2 9 0 -1.699298 11.030173 3.033290 3 9 0 2.320463 9.171566 -0.074967 4 8 0 1.177590 8.315634 4.491162 5 7 0 1.079809 11.286307 4.981167 6 7 0 2.364963 11.070323 5.328440 7 7 0 2.159974 13.023997 4.212448 8 7 0 -0.480229 7.326213 6.511737 9 7 0 3.576358 4.014539 12.029150 10 6 0 2.968569 12.139634 4.847024 11 6 0 0.978601 12.447411 4.314577 12 6 0 0.046858 10.313662 5.240523 13 6 0 0.063543 9.133617 4.239018 14 6 0 -1.257822 8.318814 4.395545 15 6 0 -1.261693 7.089058 3.486867 16 6 0 -1.427501 7.895025 5.824003 17 6 0 -2.170426 7.374883 8.072048 18 6 0 -0.877051 7.027942 7.795434 19 6 0 2.820365 4.524905 11.313493 20 6 0 0.069210 6.385527 8.712601 21 6 0 -0.208747 6.272185 10.078878 22 6 0 0.686851 5.661166 10.934427 23 6 0 1.889664 5.153200 10.432848 24 6 0 2.180724 5.263750 9.070510 25 6 0 1.275225 5.874508 8.223229 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221033 9.172612 1.994442 28 6 0 1.316991 9.629084 0.693071 29 6 0 0.422674 10.534019 0.153048 30 6 0 -0.605859 11.000326 0.959996 31 6 0 -0.699059 10.542205 2.258809 32 1 0 4.029035 12.289145 4.964902 33 1 0 0.039480 12.822841 3.943680 34 1 0 0.993771 7.855492 5.327952 35 1 0 -2.085066 8.974357 4.124937 36 1 0 -2.727296 7.232142 8.981730 37 1 0 -1.126430 6.675145 10.482857 38 1 0 0.465449 5.580180 11.988540 39 1 0 3.109616 4.870254 8.684092 40 1 0 1.494027 5.954903 7.169039 41 1 0 1.937984 8.466362 2.381151 42 1 0 0.532964 10.865612 -0.868456 43 1 0 -1.330844 11.713214 0.596369 44 1 0 -0.907624 10.831397 5.208763 45 1 0 0.198727 9.920709 6.242959 46 1 0 -0.410886 6.452190 3.721452 47 1 0 -2.176910 6.517071 3.627404 48 1 0 -1.196949 7.386866 2.441885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848543 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647496 4.215518 4.784174 0.000000 5 N 5.382260 3.403419 5.619240 3.012402 0.000000 6 N 6.200787 4.667712 5.727484 3.114353 1.348655 7 N 7.487651 4.501081 5.766188 4.817826 2.185693 8 N 2.551119 5.225422 7.391473 2.794645 4.523130 9 N 9.328489 12.568896 13.216726 9.004152 10.430025 10 C 7.363497 5.129279 5.784071 4.237596 2.076915 11 C 6.297460 3.289590 5.639137 4.140334 1.342665 12 C 3.966683 2.904190 5.893055 2.414997 1.442322 13 C 3.993429 2.856276 4.868840 1.404911 2.493522 14 C 2.844566 3.066286 5.789369 2.437290 3.822759 15 C 3.753071 3.991193 5.464004 2.909158 5.033137 16 C 1.731274 4.206079 7.104551 2.956328 4.300903 17 C 1.711941 6.242770 9.474703 4.991689 5.951202 18 C 2.538428 6.274708 8.761417 4.098525 5.466541 19 C 8.171746 11.458954 12.310093 7.975746 9.425733 20 C 3.975516 7.546849 9.489547 4.772249 6.241999 21 C 4.688370 8.631366 10.858355 6.109024 7.265565 22 C 6.059779 9.846212 11.670405 6.985891 8.199874 23 C 6.749153 10.108062 11.258198 6.768431 8.245707 24 C 6.283955 9.206206 9.946371 5.593809 7.362468 25 C 4.971842 7.897096 8.990171 4.460600 6.311634 26 C 5.203813 2.363852 3.615359 2.349414 2.870377 27 C 6.352169 3.613595 2.343332 2.640059 3.661718 28 C 7.502883 4.066654 1.343935 4.021204 4.603305 29 C 7.740379 3.611749 2.347312 4.930554 4.930365 30 C 6.833067 2.344152 3.602620 4.780941 4.369563 31 C 5.530494 1.355880 4.054957 3.669173 3.336059 32 H 8.282669 6.174943 6.167560 4.913650 3.115106 33 H 6.210099 2.658159 5.889331 4.680806 2.125935 34 H 4.140263 4.753598 5.716966 0.972490 3.449371 35 H 2.844580 2.359426 6.089891 3.348576 4.011817 36 H 2.442513 7.132023 10.548222 6.048742 6.850898 37 H 4.410672 8.648149 11.383358 6.625717 7.509920 38 H 6.753323 10.704441 12.722710 8.012523 9.057626 39 H 7.106747 9.643745 9.790054 5.760558 7.680984 40 H 4.914951 7.284237 7.969037 3.583882 5.777736 41 H 6.501520 4.497581 2.583819 2.247903 3.930476 42 H 8.764326 4.498188 2.587387 5.970213 5.890171 43 H 7.268911 2.557516 4.499190 5.745015 5.021946 44 H 3.696874 2.323562 6.410413 3.345464 2.051495 45 H 3.624408 3.890421 6.706651 2.569675 2.057494 46 H 4.224073 4.805362 5.409997 2.566737 5.213228 47 H 3.538604 4.577027 6.401582 3.903021 5.931652 48 H 4.648418 3.725023 4.678876 3.271175 5.180465 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849089 6.687462 0.000000 9 N 9.805665 12.011549 7.606900 0.000000 10 C 1.318912 1.355953 6.150975 10.861377 0.000000 11 C 2.201429 1.318531 5.760414 11.720764 2.082834 12 C 2.440057 3.587216 3.289173 9.910690 3.467767 13 C 3.199094 4.419365 2.954259 9.961475 4.224332 14 C 4.643885 5.818385 2.463366 10.008396 5.715320 15 C 5.691616 6.888961 3.133172 10.287371 6.727070 16 C 4.971004 6.463238 1.301480 8.865699 6.188426 17 C 6.461688 8.096997 2.300805 7.744424 7.714460 18 C 5.739125 7.616691 1.376340 6.843814 7.043529 19 C 8.880920 11.094842 6.465146 1.159381 9.991060 20 C 6.218548 8.288061 2.455723 5.377840 7.513901 21 C 7.225840 9.252719 3.729500 4.819497 8.479067 22 C 7.968822 10.078014 4.867714 3.501293 9.177868 23 C 7.828999 10.035731 5.070847 2.586439 9.009757 24 C 6.910377 9.155470 4.228681 3.501696 8.107793 25 C 6.046802 8.245262 2.849258 4.820760 7.315598 26 C 3.623636 4.165873 4.410383 11.311541 4.260307 27 C 4.003176 4.542502 5.168117 11.525998 4.471501 28 C 4.966091 4.962064 6.510767 12.850469 5.126978 29 C 5.553808 5.069214 7.179009 13.910109 5.576109 30 C 5.283369 4.724778 6.658582 13.741118 5.402179 31 C 4.369184 4.260289 5.336467 12.503966 4.764674 32 H 2.094474 2.144663 6.881632 10.889335 1.077422 33 H 3.224400 2.146904 6.089165 12.468781 3.140440 34 H 3.495040 5.414594 1.963201 8.144245 4.741835 35 H 5.064015 5.867505 3.314920 10.914582 6.006630 36 H 7.349099 8.954164 3.340512 7.705569 8.580335 37 H 7.620724 9.509280 4.075692 5.620148 8.853941 38 H 8.837803 10.897222 5.825660 3.482906 10.014654 39 H 7.089130 9.347778 4.861877 3.484180 8.221124 40 H 5.505802 7.691360 2.492032 5.632210 6.768820 41 H 3.955936 4.916805 4.920308 10.751134 4.542638 42 H 6.465265 5.755117 8.247494 14.918032 6.342083 43 H 6.038608 5.194226 7.413562 14.630745 6.060927 44 H 3.283479 3.900038 3.763870 10.634534 4.106971 45 H 2.617353 4.195219 2.695298 8.931475 3.813697 46 H 5.622713 7.073829 2.924793 9.531952 6.710786 47 H 6.652385 7.841615 3.442791 10.485804 7.718590 48 H 5.881094 6.795666 4.132924 11.228210 6.762029 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438644 1.547836 0.000000 14 C 4.696111 2.528951 1.560260 0.000000 15 C 5.866513 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892055 2.503897 1.499627 2.477757 17 C 7.054466 4.644384 4.772408 3.903911 4.683095 18 C 6.703018 4.263465 4.238712 3.656580 4.326134 19 C 10.730472 8.836460 8.881919 8.881630 9.192070 20 C 7.544272 5.242716 5.250235 4.912798 5.438249 21 C 8.530555 6.309401 6.508908 6.131029 6.725368 22 C 9.484759 7.380776 7.568020 7.321326 7.829549 23 C 9.563932 7.548943 7.585642 7.508449 7.869260 24 C 8.698792 6.687585 6.542296 6.558377 6.808748 25 C 7.653012 5.487395 5.288090 5.200204 5.508558 26 C 3.288766 2.527656 1.516856 2.516161 3.004353 27 C 4.020710 3.635618 2.525752 3.555135 3.568257 28 C 4.601390 4.770871 3.793463 4.696252 4.572378 29 C 4.613941 5.106094 4.334196 5.072473 5.081260 30 C 3.982183 4.384114 3.832061 4.406650 4.702469 31 C 3.266578 3.082083 2.546941 3.133899 3.707952 32 H 3.122998 4.453789 5.119510 6.636155 7.564212 33 H 1.077247 2.824506 3.701104 4.708867 5.897287 34 H 4.702434 2.635695 1.919558 2.480669 3.010670 35 H 4.635097 2.753791 2.157522 1.089632 2.153933 36 H 7.919281 5.584651 5.822173 4.936932 5.688759 37 H 8.706198 6.488257 6.815104 6.306685 7.009529 38 H 10.310766 8.253291 8.534842 8.253687 8.805577 39 H 9.002622 7.132275 6.871208 7.025575 7.144409 40 H 7.110997 4.981190 4.553628 4.566510 4.736950 41 H 4.528499 3.894212 2.722211 3.780573 3.654793 42 H 5.437326 6.153095 5.413544 6.115783 6.037549 43 H 4.438203 5.042318 4.676273 5.095196 5.453676 44 H 2.639870 1.086321 2.183123 2.664026 4.134658 45 H 3.272779 1.087361 2.157212 2.846145 4.212733 46 H 6.182649 4.174694 2.771825 2.157773 1.088349 47 H 6.752658 4.686299 3.498573 2.163571 1.088366 48 H 5.817999 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715995 6.598283 5.684436 0.000000 20 C 3.586464 2.530831 1.466050 4.218460 0.000000 21 C 4.714120 3.015210 2.496380 3.708475 1.398863 22 C 5.964649 4.392502 3.763926 2.446765 2.417165 23 C 6.305762 5.195535 4.257384 1.427058 2.791403 24 C 5.521114 4.938250 3.753422 2.446632 2.417638 25 C 4.140471 3.761182 2.479054 3.709261 1.398247 26 C 3.835224 6.192039 5.723098 10.259296 6.735348 27 C 4.828301 7.188262 6.530932 10.535832 7.363979 28 C 6.071710 8.467160 7.875489 11.878811 8.740165 29 C 6.522819 8.911502 8.508109 12.900151 9.518449 30 C 5.828941 8.134678 7.910537 12.683256 9.047374 31 C 4.499866 6.781636 6.560178 11.427228 7.714897 32 H 7.058337 8.499273 7.730579 10.101927 8.036054 33 H 5.474578 7.183825 7.018325 11.441294 8.011398 34 H 2.471879 4.215826 3.205196 7.089144 3.804137 35 H 2.117587 4.259728 4.326705 9.774263 5.691187 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718743 2.721929 4.570632 2.155746 38 H 6.851517 5.050516 4.634702 2.667381 3.396670 39 H 6.157498 5.875935 4.619399 2.667712 3.397195 40 H 3.756131 4.032367 2.676900 4.580455 2.144324 41 H 4.848314 7.103286 6.269604 9.803082 6.921665 42 H 7.580028 9.971264 9.580128 13.922524 10.586920 43 H 6.474261 8.683995 8.601409 13.555850 9.809058 44 H 3.044843 4.662676 4.599790 9.536114 5.744288 45 H 2.631261 3.929336 3.454791 7.854808 4.314327 46 H 2.745178 4.782784 4.140788 8.473164 5.014629 47 H 2.699151 4.526670 4.395804 9.381761 5.560718 48 H 3.427843 5.713715 5.375096 10.150619 6.475162 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015660 9.054201 9.000452 7.886285 6.675587 27 C 8.707172 9.619716 9.370669 8.140697 7.048277 28 C 10.084147 11.001219 10.734279 9.485972 8.414385 29 C 10.820536 11.834383 11.695279 10.506550 9.357655 30 C 10.279446 11.387142 11.408394 10.317645 9.086641 31 C 8.923393 10.050454 10.127081 9.085951 7.826844 32 H 8.961883 9.525520 9.241053 8.344366 7.703748 33 H 8.978494 10.028919 10.215472 9.381320 8.253540 34 H 5.150165 6.028418 5.845081 4.704543 3.519395 35 H 6.802331 8.064112 8.377915 7.511608 6.139757 36 H 2.910040 4.235255 5.267263 5.288772 4.294026 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287211 9.088068 8.706848 7.420456 6.425483 42 H 11.895117 12.900310 12.735453 11.527316 10.398116 43 H 10.990080 12.147996 12.254051 11.213285 9.952440 44 H 6.707671 7.877618 8.207180 7.446453 6.198595 45 H 5.309617 6.355458 6.568378 5.797467 4.631637 46 H 6.363185 7.338784 7.212679 6.061457 4.841765 47 H 6.749455 7.894699 8.044329 7.084292 5.783747 48 H 7.780920 8.868484 8.852793 7.736599 6.467056 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140994 5.140164 5.716612 6.264203 6.259598 33 H 3.391161 4.303459 4.732714 4.444596 3.555333 34 H 3.181806 3.591482 4.973150 5.854937 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235016 8.256931 9.529085 9.938326 9.113063 37 H 8.325875 9.154295 10.513609 11.135331 10.472014 38 H 10.034649 10.646993 12.029396 12.830480 12.335091 39 H 8.102690 8.174867 9.471873 10.586624 10.537751 40 H 5.847145 6.099560 7.447759 8.446315 8.271520 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898335 4.196975 5.175514 5.236256 4.262818 45 H 3.443817 4.433356 5.668934 6.124811 5.451846 46 H 3.360044 3.611983 4.716917 5.485404 5.324396 47 H 3.996064 4.611342 5.522887 5.913109 5.448196 48 H 2.664159 3.039034 3.795495 4.215035 3.949996 31 32 33 34 35 31 C 0.000000 32 H 5.720979 0.000000 33 H 2.930107 4.152623 0.000000 34 H 4.416303 5.385343 5.244181 0.000000 35 H 2.803854 7.005397 4.399701 3.489748 0.000000 36 H 7.763242 9.346453 8.018285 5.252142 5.199635 37 H 9.097899 9.409764 9.050654 5.697501 6.828507 38 H 10.983871 10.346055 10.833160 7.058300 8.936544 39 H 9.378768 8.349710 9.754019 4.965090 8.038300 40 H 7.068474 7.169875 7.725750 2.692972 5.585120 41 H 3.358286 5.065761 5.002472 3.154099 4.414044 42 H 3.376724 6.948167 5.218326 6.904248 5.946840 43 H 2.129348 6.938592 3.783324 6.532513 4.530009 44 H 2.971423 5.153164 2.542300 3.533485 2.451458 45 H 4.131068 4.681258 3.705996 2.394672 3.255350 46 H 4.353228 7.438354 6.390415 2.554047 3.054014 47 H 4.500978 8.580180 6.691423 3.838808 2.508830 48 H 3.199621 7.596634 5.773557 3.653525 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264155 0.000000 38 H 4.686524 2.449512 0.000000 39 H 6.303701 4.943408 4.291269 0.000000 40 H 4.768307 4.285666 4.942265 2.466166 0.000000 41 H 8.176538 8.845154 10.139050 7.350631 5.424795 42 H 10.993524 12.213350 13.901176 11.568692 9.467842 43 H 9.609597 11.098043 13.062248 11.487168 9.183574 44 H 5.522782 6.718510 8.684813 7.984444 5.778477 45 H 4.826061 5.501497 7.205764 6.319771 4.273529 46 H 5.800396 6.802816 8.359014 6.286832 3.970119 47 H 5.429830 6.937271 8.818640 7.498630 5.131763 48 H 6.718294 8.072717 9.857297 7.990306 5.624754 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656851 6.245723 4.714965 0.000000 45 H 4.478136 7.181697 6.118548 1.767180 0.000000 46 H 3.372016 6.437112 6.187959 4.651483 4.331310 47 H 4.720724 6.816596 6.074776 4.767094 4.906070 48 H 3.316143 5.104177 4.705437 4.427653 4.776655 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971745022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573238936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000015 0.000025 -0.000028 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3094 1550. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000055 0.000005432 0.000002042 2 9 0.000002828 0.000004162 0.000001865 3 9 -0.000002471 -0.000002242 -0.000001224 4 8 -0.000001096 -0.000001293 -0.000000677 5 7 0.000004697 -0.000001228 -0.000000092 6 7 0.000004340 -0.000003463 -0.000000616 7 7 0.000007175 -0.000002888 -0.000000190 8 7 -0.000001462 0.000001247 0.000000307 9 7 -0.000003627 -0.000007201 -0.000003218 10 6 0.000005983 -0.000004564 -0.000001025 11 6 0.000006008 -0.000000816 0.000000794 12 6 0.000002954 0.000000475 0.000000589 13 6 0.000000293 0.000000750 0.000000293 14 6 -0.000001113 0.000003010 0.000001017 15 6 -0.000003811 0.000003280 0.000000732 16 6 -0.000000723 0.000002972 0.000001025 17 6 -0.000000258 0.000003711 0.000001340 18 6 -0.000001049 0.000001622 0.000000524 19 6 -0.000002891 -0.000005858 -0.000002435 20 6 -0.000001601 -0.000000279 -0.000000369 21 6 -0.000000893 -0.000000112 -0.000000208 22 6 -0.000001491 -0.000001863 -0.000000880 23 6 -0.000002728 -0.000003848 -0.000001855 24 6 -0.000003277 -0.000004075 -0.000002070 25 6 -0.000002902 -0.000002246 -0.000001242 26 6 0.000000151 0.000000913 0.000000369 27 6 -0.000001169 -0.000000741 -0.000000438 28 6 -0.000001310 -0.000000591 -0.000000278 29 6 0.000000021 0.000001083 0.000000365 30 6 0.000001394 0.000002690 0.000001190 31 6 0.000001418 0.000002540 0.000001237 32 1 0.000006294 -0.000006386 -0.000001618 33 1 0.000006532 0.000000860 0.000001191 34 1 -0.000001244 -0.000001132 -0.000000548 35 1 -0.000000110 0.000004571 0.000001727 36 1 0.000000055 0.000004595 0.000001726 37 1 0.000000081 0.000001372 0.000000549 38 1 -0.000000840 -0.000001760 -0.000000756 39 1 -0.000004262 -0.000005627 -0.000002696 40 1 -0.000003363 -0.000002429 -0.000001353 41 1 -0.000002146 -0.000002124 -0.000001111 42 1 -0.000000106 0.000001122 0.000000420 43 1 0.000002376 0.000004065 0.000001841 44 1 0.000003907 0.000002214 0.000001341 45 1 0.000002976 0.000000126 0.000000436 46 1 -0.000004811 0.000001720 0.000000018 47 1 -0.000004760 0.000004828 0.000001196 48 1 -0.000004027 0.000003408 0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007201 RMS 0.000002681 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 0.000000049 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.73D-11 DEPred=-4.38D-11 R=-3.94D-01 Trust test=-3.94D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.46590574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51983 0.48017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 -0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.746268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102888 6.706427 2 9 0 -1.699284 11.030186 3.033307 3 9 0 2.320448 9.171564 -0.074979 4 8 0 1.177587 8.315613 4.491150 5 7 0 1.079824 11.286294 4.981162 6 7 0 2.364987 11.070297 5.328395 7 7 0 2.159977 13.023995 4.212448 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576362 4.014576 12.029172 10 6 0 2.968585 12.139615 4.846983 11 6 0 0.978603 12.447412 4.314599 12 6 0 0.046876 10.313649 5.240527 13 6 0 0.063547 9.133608 4.239016 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261709 7.089063 3.486861 16 6 0 -1.427503 7.895021 5.824002 17 6 0 -2.170437 7.374858 8.072038 18 6 0 -0.877056 7.027933 7.795432 19 6 0 2.820367 4.524934 11.313511 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208769 6.272158 10.078874 22 6 0 0.686831 5.661148 10.934427 23 6 0 1.889664 5.153218 10.432860 24 6 0 2.180742 5.263795 9.070528 25 6 0 1.275241 5.874544 8.223242 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221026 9.172607 1.994436 28 6 0 1.316983 9.629085 0.693066 29 6 0 0.422672 10.534032 0.153053 30 6 0 -0.605854 11.000343 0.960008 31 6 0 -0.699052 10.542215 2.258819 32 1 0 4.029055 12.289118 4.964834 33 1 0 0.039474 12.822854 3.943734 34 1 0 0.993771 7.855476 5.327943 35 1 0 -2.085064 8.974366 4.124943 36 1 0 -2.727311 7.232107 8.981715 37 1 0 -1.126468 6.675089 10.482846 38 1 0 0.465416 5.580142 11.988536 39 1 0 3.109649 4.870327 8.684117 40 1 0 1.494057 5.954958 7.169057 41 1 0 1.937974 8.466348 2.381137 42 1 0 0.532960 10.865631 -0.868449 43 1 0 -1.330834 11.713239 0.596389 44 1 0 -0.907605 10.831385 5.208780 45 1 0 0.198755 9.920692 6.242959 46 1 0 -0.410907 6.452187 3.721440 47 1 0 -2.176930 6.517083 3.627399 48 1 0 -1.196967 7.386876 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382286 3.403406 5.619234 3.012410 0.000000 6 N 6.200825 4.667691 5.727445 3.114351 1.348655 7 N 7.487673 4.501060 5.766195 4.817844 2.185693 8 N 2.551119 5.225416 7.391478 2.794644 4.523124 9 N 9.328489 12.568882 13.216743 9.004155 10.430006 10 C 7.363530 5.129254 5.784040 4.237603 2.076915 11 C 6.297475 3.289577 5.639160 4.140354 1.342665 12 C 3.966707 2.904189 5.893054 2.414999 1.442322 13 C 3.993438 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753056 3.991194 5.464006 2.909156 5.033137 16 C 1.731274 4.206078 7.104552 2.956329 4.300907 17 C 1.711941 6.242773 9.474707 4.991697 5.951222 18 C 2.538429 6.274704 8.761423 4.098530 5.466546 19 C 8.171746 11.458940 12.310108 7.975749 9.425716 20 C 3.975516 7.546841 9.489556 4.772253 6.241996 21 C 4.688369 8.631365 10.858370 6.109038 7.265583 22 C 6.059778 9.846208 11.670422 6.985903 8.199883 23 C 6.749153 10.108050 11.258212 6.768434 8.245694 24 C 6.283957 9.206188 9.946379 5.593801 7.362433 25 C 4.971843 7.897080 8.990176 4.460590 6.311602 26 C 5.203819 2.363852 3.615359 2.349413 2.870371 27 C 6.352173 3.613594 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740382 3.611749 2.347312 4.930554 4.930353 30 C 6.833071 2.344152 3.602621 4.780941 4.369549 31 C 5.530500 1.355880 4.054957 3.669173 3.336046 32 H 8.282706 6.174914 6.167511 4.913653 3.115106 33 H 6.210103 2.658160 5.889382 4.680831 2.125935 34 H 4.140272 4.753596 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132027 10.548226 6.048751 6.850923 37 H 4.410670 8.648156 11.383377 6.625738 7.509957 38 H 6.753321 10.704440 12.722730 8.012539 9.057647 39 H 7.106749 9.643721 9.790058 5.760541 7.680931 40 H 4.914955 7.284215 7.969035 3.583857 5.777683 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890159 43 H 7.268916 2.557516 4.499190 5.745015 5.021931 44 H 3.696889 2.323566 6.410417 3.345464 2.051494 45 H 3.624444 3.890423 6.706647 2.569673 2.057495 46 H 4.224060 4.805363 5.410000 2.566734 5.213230 47 H 3.538580 4.577028 6.401584 3.903019 5.931652 48 H 4.648404 3.725025 4.678877 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687459 0.000000 9 N 9.805663 12.011534 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861376 0.000000 11 C 2.201429 1.318532 5.760405 11.720739 2.082834 12 C 2.440057 3.587216 3.289160 9.910665 3.467768 13 C 3.199084 4.419370 2.954255 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008401 5.715316 15 C 5.691608 6.888964 3.133183 10.287394 6.727064 16 C 4.971014 6.463241 1.301480 8.865701 6.188435 17 C 6.461727 8.097016 2.300805 7.744424 7.714495 18 C 5.739148 7.616698 1.376340 6.843815 7.043549 19 C 8.880920 11.094829 6.465147 1.159381 9.991061 20 C 6.218564 8.288062 2.455724 5.377841 7.513916 21 C 7.225884 9.252740 3.729501 4.819497 8.479110 22 C 7.968858 10.078030 4.867716 3.501293 9.177903 23 C 7.829004 10.035722 5.070848 2.586439 9.009763 24 C 6.910352 9.155439 4.228682 3.501696 8.107769 25 C 6.046779 8.245234 2.849258 4.820761 7.315576 26 C 3.623609 4.165873 4.410382 11.311540 4.260287 27 C 4.003144 4.542510 5.168119 11.526006 4.471479 28 C 4.966053 4.962065 6.510770 12.850478 5.126945 29 C 5.553768 5.069204 7.179011 13.910113 5.576069 30 C 5.283332 4.724759 6.658581 13.741115 5.402141 31 C 4.369154 4.260275 5.336464 12.503960 4.764644 32 H 2.094474 2.144663 6.881639 10.889346 1.077422 33 H 3.224400 2.146904 6.089151 12.468746 3.140440 34 H 3.495041 5.414605 1.963202 8.144246 4.741841 35 H 5.064009 5.867498 3.314919 10.914581 6.006622 36 H 7.349147 8.954187 3.340512 7.705569 8.580378 37 H 7.620792 9.509322 4.075694 5.620148 8.854007 38 H 8.837854 10.897249 5.825662 3.482906 10.014706 39 H 7.089078 9.347728 4.861877 3.484181 8.221074 40 H 5.505747 7.691311 2.492032 5.632210 6.768769 41 H 3.955910 4.916821 4.920313 10.751147 4.542626 42 H 6.465222 5.755105 8.247496 14.918038 6.342040 43 H 6.038572 5.194200 7.413559 14.630738 6.060886 44 H 3.283481 3.900035 3.763850 10.634500 4.106971 45 H 2.617361 4.195218 2.695286 8.931443 3.813702 46 H 5.622707 7.073838 2.924808 9.531981 6.710785 47 H 6.652380 7.841616 3.442805 10.485833 7.718586 48 H 5.881078 6.795666 4.132934 11.228234 6.762016 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438654 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477757 17 C 7.054475 4.644397 4.772415 3.903911 4.683088 18 C 6.703016 4.263463 4.238713 3.656581 4.326139 19 C 10.730449 8.836436 8.881915 8.881634 9.192092 20 C 7.544263 5.242705 5.250234 4.912800 5.438260 21 C 8.530562 6.309406 6.508916 6.131031 6.725373 22 C 9.484759 7.380773 7.568024 7.321329 7.829559 23 C 9.563912 7.548923 7.585638 7.508452 7.869279 24 C 8.698756 6.687549 6.542284 6.558380 6.808774 25 C 7.652979 5.487361 5.288077 5.200206 5.508582 26 C 3.288778 2.527655 1.516856 2.516161 3.004354 27 C 4.020731 3.635617 2.525752 3.555135 3.568258 28 C 4.601409 4.770869 3.793463 4.696253 4.572380 29 C 4.613951 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119503 6.636150 7.564203 33 H 1.077247 2.824506 3.701122 4.708872 5.897302 34 H 4.702444 2.635691 1.919558 2.480671 3.010675 35 H 4.635093 2.753793 2.157522 1.089632 2.153933 36 H 7.919293 5.584667 5.822181 4.936931 5.688750 37 H 8.706223 6.488279 6.815119 6.306688 7.009527 38 H 10.310775 8.253296 8.534851 8.253690 8.805583 39 H 9.002571 7.132227 6.871189 7.025578 7.144441 40 H 7.110949 4.981139 4.553605 4.566513 4.736983 41 H 4.528525 3.894212 2.722211 3.780573 3.654793 42 H 5.437335 6.153093 5.413544 6.115784 6.037552 43 H 4.438197 5.042316 4.676273 5.095197 5.453679 44 H 2.639865 1.086321 2.183122 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846150 4.212737 46 H 6.182661 4.174694 2.771824 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818007 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709261 1.398247 26 C 3.835225 6.192044 5.723100 10.259295 6.735349 27 C 4.828303 7.188267 6.530936 10.535839 7.363985 28 C 6.071711 8.467164 7.875493 11.878820 8.740171 29 C 6.522820 8.911505 8.508112 12.900155 9.518452 30 C 5.828942 8.134681 7.910537 12.683253 9.047373 31 C 4.499866 6.781639 6.560178 11.427222 7.714894 32 H 7.058348 8.499316 7.730606 10.101939 8.036079 33 H 5.474574 7.183819 7.018312 11.441260 8.011377 34 H 2.471882 4.215834 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032371 2.676901 4.580455 2.144324 41 H 4.848316 7.103291 6.269611 9.803095 6.921674 42 H 7.580029 9.971267 9.580130 13.922529 10.586924 43 H 6.474262 8.683997 8.601408 13.555843 9.809055 44 H 3.044836 4.662679 4.599777 9.536081 5.744266 45 H 2.631270 3.929360 3.454792 7.854778 4.314315 46 H 2.745178 4.782779 4.140796 8.473192 5.014645 47 H 2.699151 4.526658 4.395809 9.381788 5.560731 48 H 3.427843 5.713709 5.375100 10.150641 6.475173 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054207 9.000452 7.886277 6.675578 27 C 8.707184 9.619728 9.370676 8.140697 7.048276 28 C 10.084159 11.001231 10.734287 9.485974 8.414385 29 C 10.820545 11.834391 11.695283 10.506548 9.357652 30 C 10.279451 11.387145 11.408391 10.317636 9.086633 31 C 8.923397 10.050456 10.127076 9.085939 7.826834 32 H 8.961940 9.525571 9.241070 8.344348 7.703732 33 H 8.978484 10.028903 10.215442 9.381280 8.253504 34 H 5.150178 6.028428 5.845083 4.704535 3.519385 35 H 6.802330 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287227 9.088085 8.706860 7.420461 6.425485 42 H 11.895126 12.900318 12.735458 11.527316 10.398115 43 H 10.990082 12.147996 12.254046 11.213274 9.952431 44 H 6.707662 7.877602 8.207150 7.446412 6.198555 45 H 5.309624 6.355455 6.568351 5.797422 4.631593 46 H 6.363194 7.338799 7.212704 6.061490 4.841796 47 H 6.749457 7.894708 8.044353 7.084327 5.783780 48 H 7.780926 8.868495 8.852812 7.736625 6.467079 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140967 5.140129 5.716564 6.264148 6.259549 33 H 3.391193 4.303502 4.732761 4.444638 3.555364 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949466 4.038497 36 H 7.235022 8.256936 9.529089 9.938329 9.113066 37 H 8.325889 9.154312 10.513626 11.135344 10.472024 38 H 10.034659 10.647009 12.029412 12.830492 12.335098 39 H 8.102676 8.174861 9.471871 10.586617 10.537738 40 H 5.847128 6.099550 7.447752 8.446306 8.271506 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175518 5.236261 4.262823 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360045 3.611984 4.716920 5.485407 5.324399 47 H 3.996065 4.611343 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795497 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720942 0.000000 33 H 2.930132 4.152623 0.000000 34 H 4.416303 5.385349 5.244193 0.000000 35 H 2.803854 7.005388 4.399700 3.489749 0.000000 36 H 7.763246 9.346507 8.018280 5.252151 5.199633 37 H 9.097909 9.409846 9.050658 5.697521 6.828507 38 H 10.983877 10.346124 10.833150 7.058315 8.936543 39 H 9.378751 8.349662 9.753968 4.965074 8.038299 40 H 7.068457 7.169826 7.725704 2.692945 5.585120 41 H 3.358286 5.065736 5.002515 3.154101 4.414043 42 H 3.376724 6.948106 5.218368 6.904249 5.946840 43 H 2.129348 6.938541 3.783346 6.532513 4.530009 44 H 2.971428 5.153165 2.542291 3.533478 2.451456 45 H 4.131067 4.681265 3.705988 2.394664 3.255358 46 H 4.353230 7.438350 6.390434 2.554054 3.054014 47 H 4.500979 8.580173 6.691431 3.838813 2.508830 48 H 3.199623 7.596616 5.773578 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845174 10.139070 7.350630 5.424788 42 H 10.993526 12.213363 13.901188 11.568687 9.467836 43 H 9.609599 11.098051 13.062252 11.487153 9.183560 44 H 5.522787 6.718517 8.684805 7.984393 5.778427 45 H 4.826090 5.501526 7.205771 6.319711 4.273466 46 H 5.800388 6.802817 8.359025 6.286873 3.970162 47 H 5.429814 6.937261 8.818643 7.498675 5.131810 48 H 6.718285 8.072716 9.857305 7.990337 5.624784 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372016 6.437115 6.187962 4.651480 4.331313 47 H 4.720724 6.816599 6.074779 4.767091 4.906076 48 H 3.316142 5.104181 4.705441 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972574920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574068811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2919 2766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2003 991. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000026 0.000005436 0.000002064 2 9 0.000002766 0.000004153 0.000001955 3 9 -0.000002563 -0.000002203 -0.000001141 4 8 -0.000000992 -0.000001279 -0.000000630 5 7 0.000004555 -0.000001316 0.000000178 6 7 0.000004437 -0.000003491 -0.000000738 7 7 0.000007220 -0.000002944 -0.000000198 8 7 -0.000001443 0.000001176 0.000000298 9 7 -0.000003511 -0.000007276 -0.000003156 10 6 0.000005892 -0.000004475 -0.000000898 11 6 0.000006094 -0.000000822 0.000000461 12 6 0.000002968 0.000000544 0.000000603 13 6 0.000000276 0.000000785 0.000000419 14 6 -0.000001071 0.000003023 0.000000985 15 6 -0.000003829 0.000003247 0.000000720 16 6 -0.000000772 0.000002981 0.000001091 17 6 -0.000000247 0.000003791 0.000001412 18 6 -0.000001082 0.000001627 0.000000368 19 6 -0.000003374 -0.000005567 -0.000002806 20 6 -0.000001601 -0.000000276 -0.000000373 21 6 -0.000000863 -0.000000132 -0.000000081 22 6 -0.000001223 -0.000001958 -0.000000938 23 6 -0.000002567 -0.000003932 -0.000001750 24 6 -0.000003377 -0.000004108 -0.000001826 25 6 -0.000002767 -0.000002337 -0.000001228 26 6 0.000000176 0.000000843 0.000000417 27 6 -0.000001078 -0.000000779 -0.000000528 28 6 -0.000001287 -0.000000560 -0.000000440 29 6 0.000000040 0.000001033 0.000000446 30 6 0.000001424 0.000002679 0.000001126 31 6 0.000001372 0.000002621 0.000001120 32 1 0.000006278 -0.000006389 -0.000001582 33 1 0.000006518 0.000000881 0.000001164 34 1 -0.000001275 -0.000001120 -0.000000596 35 1 -0.000000116 0.000004590 0.000001706 36 1 0.000000060 0.000004581 0.000001741 37 1 0.000000068 0.000001425 0.000000546 38 1 -0.000000847 -0.000001722 -0.000000805 39 1 -0.000004319 -0.000005626 -0.000002708 40 1 -0.000003394 -0.000002442 -0.000001370 41 1 -0.000002145 -0.000002113 -0.000001067 42 1 -0.000000101 0.000001113 0.000000442 43 1 0.000002369 0.000004056 0.000001856 44 1 0.000003899 0.000002244 0.000001358 45 1 0.000002980 0.000000063 0.000000404 46 1 -0.000004807 0.000001726 0.000000019 47 1 -0.000004752 0.000004850 0.000001208 48 1 -0.000004012 0.000003403 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007276 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000037 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= 4.96D-11 DEPred=-2.75D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.86548455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.355198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902425 8.102914 6.706438 2 9 0 -1.699297 11.030173 3.033289 3 9 0 2.320464 9.171565 -0.074966 4 8 0 1.177590 8.315634 4.491163 5 7 0 1.079808 11.286308 4.981167 6 7 0 2.364963 11.070323 5.328438 7 7 0 2.159973 13.023999 4.212447 8 7 0 -0.480229 7.326214 6.511737 9 7 0 3.576358 4.014537 12.029149 10 6 0 2.968568 12.139635 4.847022 11 6 0 0.978599 12.447413 4.314578 12 6 0 0.046857 10.313662 5.240523 13 6 0 0.063543 9.133617 4.239019 14 6 0 -1.257822 8.318814 4.395546 15 6 0 -1.261694 7.089058 3.486867 16 6 0 -1.427501 7.895026 5.824004 17 6 0 -2.170426 7.374883 8.072048 18 6 0 -0.877050 7.027942 7.795434 19 6 0 2.820365 4.524904 11.313493 20 6 0 0.069211 6.385527 8.712601 21 6 0 -0.208747 6.272185 10.078878 22 6 0 0.686852 5.661165 10.934427 23 6 0 1.889664 5.153199 10.432848 24 6 0 2.180724 5.263750 9.070510 25 6 0 1.275225 5.874508 8.223229 26 6 0 0.192237 9.629929 2.811446 27 6 0 1.221033 9.172612 1.994443 28 6 0 1.316992 9.629083 0.693071 29 6 0 0.422676 10.534018 0.153048 30 6 0 -0.605858 11.000325 0.959995 31 6 0 -0.699058 10.542205 2.258809 32 1 0 4.029034 12.289146 4.964898 33 1 0 0.039477 12.822842 3.943682 34 1 0 0.993770 7.855492 5.327953 35 1 0 -2.085066 8.974358 4.124938 36 1 0 -2.727296 7.232141 8.981730 37 1 0 -1.126430 6.675145 10.482858 38 1 0 0.465450 5.580179 11.988540 39 1 0 3.109616 4.870253 8.684091 40 1 0 1.494027 5.954903 7.169039 41 1 0 1.937985 8.466362 2.381152 42 1 0 0.532966 10.865611 -0.868456 43 1 0 -1.330842 11.713213 0.596368 44 1 0 -0.907624 10.831397 5.208763 45 1 0 0.198727 9.920710 6.242959 46 1 0 -0.410887 6.452191 3.721451 47 1 0 -2.176910 6.517072 3.627405 48 1 0 -1.196950 7.386868 2.441885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848545 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647495 4.215519 4.784173 0.000000 5 N 5.382261 3.403419 5.619239 3.012402 0.000000 6 N 6.200789 4.667712 5.727481 3.114354 1.348655 7 N 7.487652 4.501080 5.766187 4.817827 2.185693 8 N 2.551119 5.225423 7.391472 2.794644 4.523130 9 N 9.328489 12.568897 13.216724 9.004152 10.430027 10 C 7.363498 5.129278 5.784068 4.237596 2.076915 11 C 6.297461 3.289590 5.639138 4.140335 1.342665 12 C 3.966684 2.904191 5.893055 2.414998 1.442322 13 C 3.993429 2.856276 4.868840 1.404911 2.493522 14 C 2.844566 3.066286 5.789369 2.437290 3.822759 15 C 3.753071 3.991192 5.464005 2.909159 5.033137 16 C 1.731274 4.206080 7.104551 2.956327 4.300903 17 C 1.711941 6.242772 9.474703 4.991689 5.951202 18 C 2.538428 6.274709 8.761417 4.098525 5.466541 19 C 8.171746 11.458955 12.310091 7.975746 9.425734 20 C 3.975516 7.546850 9.489546 4.772249 6.242000 21 C 4.688371 8.631368 10.858354 6.109024 7.265566 22 C 6.059780 9.846214 11.670404 6.985891 8.199875 23 C 6.749153 10.108063 11.258197 6.768431 8.245709 24 C 6.283955 9.206207 9.946370 5.593808 7.362469 25 C 4.971841 7.897097 8.990170 4.460599 6.311635 26 C 5.203813 2.363853 3.615359 2.349413 2.870377 27 C 6.352170 3.613595 2.343332 2.640059 3.661717 28 C 7.502883 4.066654 1.343935 4.021204 4.603305 29 C 7.740380 3.611749 2.347312 4.930554 4.930364 30 C 6.833068 2.344152 3.602620 4.780941 4.369562 31 C 5.530495 1.355880 4.054957 3.669173 3.336058 32 H 8.282670 6.174942 6.167556 4.913650 3.115106 33 H 6.210099 2.658160 5.889334 4.680807 2.125935 34 H 4.140263 4.753598 5.716966 0.972490 3.449371 35 H 2.844580 2.359426 6.089892 3.348576 4.011816 36 H 2.442513 7.132025 10.548222 6.048742 6.850899 37 H 4.410672 8.648151 11.383358 6.625716 7.509921 38 H 6.753323 10.704442 12.722708 8.012523 9.057628 39 H 7.106746 9.643745 9.790052 5.760557 7.680985 40 H 4.914951 7.284238 7.969035 3.583881 5.777737 41 H 6.501520 4.497581 2.583818 2.247903 3.930476 42 H 8.764327 4.498188 2.587387 5.970213 5.890171 43 H 7.268912 2.557516 4.499190 5.745016 5.021946 44 H 3.696874 2.323562 6.410412 3.345464 2.051495 45 H 3.624408 3.890422 6.706651 2.569676 2.057494 46 H 4.224073 4.805361 5.409996 2.566736 5.213228 47 H 3.538603 4.577027 6.401583 3.903021 5.931652 48 H 4.648417 3.725022 4.678877 3.271175 5.180465 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849090 6.687462 0.000000 9 N 9.805668 12.011551 7.606900 0.000000 10 C 1.318912 1.355953 6.150976 10.861380 0.000000 11 C 2.201429 1.318532 5.760414 11.720765 2.082834 12 C 2.440057 3.587216 3.289173 9.910691 3.467767 13 C 3.199093 4.419365 2.954259 9.961475 4.224332 14 C 4.643885 5.818385 2.463367 10.008396 5.715319 15 C 5.691616 6.888961 3.133173 10.287371 6.727069 16 C 4.971004 6.463238 1.301480 8.865699 6.188426 17 C 6.461689 8.096998 2.300805 7.744423 7.714461 18 C 5.739126 7.616692 1.376340 6.843814 7.043530 19 C 8.880922 11.094844 6.465145 1.159381 9.991063 20 C 6.218549 8.288062 2.455723 5.377840 7.513903 21 C 7.225842 9.252720 3.729500 4.819497 8.479069 22 C 7.968824 10.078016 4.867714 3.501292 9.177870 23 C 7.829001 10.035733 5.070847 2.586439 9.009760 24 C 6.910379 9.155472 4.228681 3.501695 8.107796 25 C 6.046804 8.245263 2.849258 4.820760 7.315600 26 C 3.623634 4.165873 4.410383 11.311541 4.260306 27 C 4.003174 4.542502 5.168117 11.525997 4.471499 28 C 4.966089 4.962064 6.510767 12.850467 5.126975 29 C 5.553806 5.069214 7.179009 13.910108 5.576106 30 C 5.283367 4.724777 6.658583 13.741118 5.402177 31 C 4.369183 4.260289 5.336468 12.503966 4.764673 32 H 2.094474 2.144663 6.881632 10.889339 1.077422 33 H 3.224400 2.146905 6.089165 12.468782 3.140440 34 H 3.495041 5.414595 1.963200 8.144245 4.741835 35 H 5.064015 5.867504 3.314920 10.914581 6.006630 36 H 7.349101 8.954165 3.340512 7.705568 8.580336 37 H 7.620726 9.509281 4.075692 5.620148 8.853943 38 H 8.837805 10.897223 5.825660 3.482906 10.014656 39 H 7.089132 9.347780 4.861877 3.484180 8.221126 40 H 5.505803 7.691361 2.492032 5.632210 6.768822 41 H 3.955935 4.916805 4.920308 10.751133 4.542637 42 H 6.465262 5.755117 8.247494 14.918032 6.342080 43 H 6.038606 5.194225 7.413562 14.630745 6.060925 44 H 3.283479 3.900038 3.763870 10.634535 4.106971 45 H 2.617353 4.195219 2.695299 8.931476 3.813697 46 H 5.622713 7.073829 2.924794 9.531952 6.710786 47 H 6.652385 7.841615 3.442792 10.485804 7.718590 48 H 5.881094 6.795666 4.132925 11.228211 6.762028 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438644 1.547836 0.000000 14 C 4.696111 2.528951 1.560260 0.000000 15 C 5.866514 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892055 2.503897 1.499627 2.477758 17 C 7.054467 4.644384 4.772408 3.903911 4.683094 18 C 6.703018 4.263465 4.238712 3.656580 4.326134 19 C 10.730473 8.836460 8.881919 8.881630 9.192070 20 C 7.544273 5.242716 5.250235 4.912798 5.438250 21 C 8.530556 6.309402 6.508908 6.131029 6.725369 22 C 9.484760 7.380777 7.568020 7.321326 7.829550 23 C 9.563933 7.548944 7.585642 7.508449 7.869260 24 C 8.698793 6.687586 6.542296 6.558377 6.808749 25 C 7.653013 5.487396 5.288090 5.200204 5.508559 26 C 3.288766 2.527655 1.516856 2.516161 3.004353 27 C 4.020711 3.635618 2.525752 3.555136 3.568258 28 C 4.601391 4.770871 3.793463 4.696253 4.572378 29 C 4.613942 5.106094 4.334196 5.072473 5.081260 30 C 3.982184 4.384114 3.832061 4.406650 4.702469 31 C 3.266579 3.082083 2.546941 3.133900 3.707952 32 H 3.122998 4.453789 5.119510 6.636154 7.564211 33 H 1.077247 2.824506 3.701105 4.708867 5.897288 34 H 4.702435 2.635695 1.919558 2.480669 3.010671 35 H 4.635097 2.753791 2.157522 1.089632 2.153933 36 H 7.919282 5.584651 5.822173 4.936932 5.688759 37 H 8.706199 6.488258 6.815104 6.306685 7.009530 38 H 10.310767 8.253291 8.534842 8.253687 8.805577 39 H 9.002623 7.132276 6.871208 7.025575 7.144409 40 H 7.110999 4.981191 4.553628 4.566510 4.736950 41 H 4.528501 3.894212 2.722211 3.780573 3.654794 42 H 5.437327 6.153095 5.413544 6.115784 6.037549 43 H 4.438204 5.042318 4.676273 5.095196 5.453675 44 H 2.639870 1.086321 2.183122 2.664026 4.134657 45 H 3.272778 1.087361 2.157212 2.846145 4.212734 46 H 6.182650 4.174694 2.771824 2.157773 1.088349 47 H 6.752658 4.686299 3.498573 2.163571 1.088366 48 H 5.817999 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715994 6.598283 5.684436 0.000000 20 C 3.586464 2.530831 1.466050 4.218460 0.000000 21 C 4.714120 3.015210 2.496380 3.708475 1.398863 22 C 5.964649 4.392502 3.763926 2.446765 2.417166 23 C 6.305762 5.195535 4.257384 1.427058 2.791403 24 C 5.521114 4.938250 3.753422 2.446631 2.417638 25 C 4.140471 3.761182 2.479054 3.709261 1.398247 26 C 3.835224 6.192039 5.723098 10.259295 6.735348 27 C 4.828301 7.188262 6.530931 10.535831 7.363979 28 C 6.071710 8.467160 7.875488 11.878810 8.740164 29 C 6.522819 8.911502 8.508109 12.900151 9.518449 30 C 5.828942 8.134679 7.910537 12.683256 9.047374 31 C 4.499867 6.781637 6.560179 11.427228 7.714897 32 H 7.058337 8.499275 7.730580 10.101930 8.036056 33 H 5.474578 7.183825 7.018325 11.441294 8.011398 34 H 2.471878 4.215825 3.205195 7.089143 3.804136 35 H 2.117587 4.259728 4.326705 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825316 2.718743 2.721929 4.570632 2.155746 38 H 6.851517 5.050516 4.634702 2.667380 3.396670 39 H 6.157498 5.875935 4.619398 2.667712 3.397195 40 H 3.756131 4.032367 2.676900 4.580454 2.144324 41 H 4.848314 7.103285 6.269604 9.803081 6.921664 42 H 7.580028 9.971265 9.580128 13.922522 10.586920 43 H 6.474262 8.683997 8.601410 13.555850 9.809058 44 H 3.044843 4.662677 4.599790 9.536115 5.744288 45 H 2.631261 3.929337 3.454791 7.854809 4.314328 46 H 2.745178 4.782785 4.140789 8.473164 5.014630 47 H 2.699152 4.526669 4.395804 9.381761 5.560718 48 H 3.427843 5.713715 5.375096 10.150620 6.475162 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015660 9.054201 9.000452 7.886285 6.675586 27 C 8.707171 9.619715 9.370668 8.140696 7.048277 28 C 10.084146 11.001218 10.734278 9.485971 8.414384 29 C 10.820536 11.834382 11.695279 10.506550 9.357654 30 C 10.279447 11.387142 11.408394 10.317644 9.086641 31 C 8.923393 10.050454 10.127081 9.085951 7.826845 32 H 8.961886 9.525523 9.241056 8.344369 7.703750 33 H 8.978494 10.028919 10.215473 9.381321 8.253541 34 H 5.150165 6.028417 5.845080 4.704543 3.519395 35 H 6.802331 8.064112 8.377915 7.511608 6.139757 36 H 2.910041 4.235256 5.267263 5.288772 4.294026 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287210 9.088067 8.706847 7.420455 6.425482 42 H 11.895117 12.900309 12.735452 11.527315 10.398115 43 H 10.990081 12.147997 12.254051 11.213285 9.952441 44 H 6.707672 7.877619 8.207181 7.446454 6.198595 45 H 5.309618 6.355459 6.568379 5.797469 4.631638 46 H 6.363186 7.338785 7.212680 6.061457 4.841766 47 H 6.749455 7.894699 8.044329 7.084292 5.783747 48 H 7.780920 8.868485 8.852793 7.736600 6.467057 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140992 5.140161 5.716608 6.264199 6.259595 33 H 3.391163 4.303462 4.732717 4.444599 3.555335 34 H 3.181807 3.591482 4.973150 5.854937 5.614966 35 H 2.709455 3.938097 4.876513 4.949467 4.038498 36 H 7.235017 8.256931 9.529085 9.938326 9.113064 37 H 8.325875 9.154294 10.513609 11.135331 10.472015 38 H 10.034649 10.646993 12.029396 12.830480 12.335092 39 H 8.102690 8.174866 9.471872 10.586623 10.537751 40 H 5.847145 6.099559 7.447758 8.446314 8.271519 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898335 4.196975 5.175514 5.236256 4.262819 45 H 3.443817 4.433356 5.668934 6.124811 5.451846 46 H 3.360043 3.611982 4.716916 5.485403 5.324395 47 H 3.996064 4.611343 5.522887 5.913109 5.448196 48 H 2.664159 3.039035 3.795495 4.215035 3.949996 31 32 33 34 35 31 C 0.000000 32 H 5.720977 0.000000 33 H 2.930108 4.152623 0.000000 34 H 4.416304 5.385343 5.244182 0.000000 35 H 2.803855 7.005396 4.399701 3.489748 0.000000 36 H 7.763243 9.346456 8.018285 5.252141 5.199635 37 H 9.097899 9.409766 9.050654 5.697500 6.828507 38 H 10.983872 10.346058 10.833160 7.058299 8.936544 39 H 9.378768 8.349713 9.754020 4.965090 8.038300 40 H 7.068474 7.169877 7.725751 2.692971 5.585120 41 H 3.358287 5.065758 5.002474 3.154099 4.414044 42 H 3.376724 6.948163 5.218329 6.904248 5.946841 43 H 2.129348 6.938589 3.783326 6.532513 4.530010 44 H 2.971423 5.153164 2.542299 3.533485 2.451457 45 H 4.131068 4.681259 3.705995 2.394673 3.255350 46 H 4.353227 7.438354 6.390415 2.554049 3.054014 47 H 4.500978 8.580179 6.691423 3.838808 2.508830 48 H 3.199620 7.596634 5.773557 3.653526 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264156 0.000000 38 H 4.686524 2.449512 0.000000 39 H 6.303701 4.943408 4.291269 0.000000 40 H 4.768307 4.285666 4.942264 2.466166 0.000000 41 H 8.176538 8.845153 10.139049 7.350630 5.424794 42 H 10.993524 12.213350 13.901176 11.568691 9.467842 43 H 9.609598 11.098044 13.062249 11.487168 9.183574 44 H 5.522783 6.718511 8.684814 7.984445 5.778478 45 H 4.826062 5.501498 7.205765 6.319772 4.273530 46 H 5.800397 6.802817 8.359015 6.286832 3.970120 47 H 5.429829 6.937271 8.818640 7.498630 5.131763 48 H 6.718294 8.072717 9.857298 7.990307 5.624755 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656851 6.245723 4.714965 0.000000 45 H 4.478136 7.181697 6.118548 1.767180 0.000000 46 H 3.372015 6.437110 6.187958 4.651482 4.331311 47 H 4.720725 6.816597 6.074776 4.767093 4.906071 48 H 3.316145 5.104177 4.705436 4.427652 4.776655 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971447573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572941491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2385 616. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000117 0.000005396 0.000002052 2 9 0.000002842 0.000004148 0.000001885 3 9 -0.000002489 -0.000002232 -0.000001227 4 8 -0.000001063 -0.000001246 -0.000000638 5 7 0.000004683 -0.000000999 -0.000000044 6 7 0.000004406 -0.000003594 -0.000000706 7 7 0.000006925 -0.000002926 -0.000000162 8 7 -0.000001410 0.000001246 0.000000248 9 7 -0.000003649 -0.000007167 -0.000003259 10 6 0.000005992 -0.000004576 -0.000000951 11 6 0.000006114 -0.000000813 0.000000635 12 6 0.000002976 0.000000483 0.000000602 13 6 0.000000261 0.000000668 0.000000218 14 6 -0.000001102 0.000003052 0.000001036 15 6 -0.000003830 0.000003307 0.000000753 16 6 -0.000000844 0.000003013 0.000000961 17 6 -0.000000331 0.000003760 0.000001353 18 6 -0.000001049 0.000001574 0.000000580 19 6 -0.000002816 -0.000005943 -0.000002314 20 6 -0.000001596 -0.000000302 -0.000000262 21 6 -0.000000938 -0.000000087 -0.000000273 22 6 -0.000001620 -0.000001804 -0.000000871 23 6 -0.000002665 -0.000003864 -0.000001881 24 6 -0.000003264 -0.000004060 -0.000002167 25 6 -0.000002906 -0.000002235 -0.000001260 26 6 0.000000225 0.000000895 0.000000292 27 6 -0.000001219 -0.000000738 -0.000000375 28 6 -0.000001204 -0.000000696 -0.000000242 29 6 -0.000000011 0.000001128 0.000000333 30 6 0.000001325 0.000002728 0.000001235 31 6 0.000001401 0.000002537 0.000001245 32 1 0.000006330 -0.000006380 -0.000001605 33 1 0.000006604 0.000000839 0.000001236 34 1 -0.000001249 -0.000001142 -0.000000558 35 1 -0.000000090 0.000004562 0.000001727 36 1 0.000000074 0.000004582 0.000001729 37 1 0.000000114 0.000001362 0.000000541 38 1 -0.000000838 -0.000001773 -0.000000713 39 1 -0.000004243 -0.000005629 -0.000002690 40 1 -0.000003360 -0.000002427 -0.000001357 41 1 -0.000002172 -0.000002096 -0.000001115 42 1 -0.000000092 0.000001134 0.000000377 43 1 0.000002383 0.000004062 0.000001847 44 1 0.000003868 0.000002239 0.000001341 45 1 0.000002982 0.000000079 0.000000469 46 1 -0.000004797 0.000001707 0.000000015 47 1 -0.000004756 0.000004829 0.000001198 48 1 -0.000004018 0.000003399 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007167 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000059 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= 4.09D-12 DEPred=-9.36D-12 R=-4.37D-01 Trust test=-4.37D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.89197466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15074 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00001 0.00001 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 -0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 -0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13299 -0.00000 0.00000 -0.00001 -0.00001 3.13298 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 -0.00001 -0.00001 -3.12076 D5 1.24164 0.00000 0.00000 -0.00002 -0.00002 1.24162 D6 -0.85334 -0.00000 0.00000 -0.00002 -0.00002 -0.85336 D7 -2.93644 0.00000 0.00000 -0.00002 -0.00002 -2.93646 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D9 3.07614 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 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0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.538773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902447 8.102858 6.706415 2 9 0 -1.699267 11.030200 3.033328 3 9 0 2.320431 9.171562 -0.074992 4 8 0 1.177584 8.315588 4.491136 5 7 0 1.079843 11.286279 4.981156 6 7 0 2.365017 11.070267 5.328341 7 7 0 2.159978 13.023992 4.212446 8 7 0 -0.480229 7.326219 6.511741 9 7 0 3.576365 4.014620 12.029198 10 6 0 2.968603 12.139593 4.846932 11 6 0 0.978605 12.447414 4.314624 12 6 0 0.046898 10.313632 5.240531 13 6 0 0.063551 9.133597 4.239014 14 6 0 -1.257827 8.318816 4.395545 15 6 0 -1.261728 7.089069 3.486854 16 6 0 -1.427505 7.895016 5.824000 17 6 0 -2.170451 7.374827 8.072026 18 6 0 -0.877062 7.027923 7.795429 19 6 0 2.820370 4.524968 11.313531 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208795 6.272126 10.078869 22 6 0 0.686808 5.661126 10.934429 23 6 0 1.889664 5.153240 10.432874 24 6 0 2.180763 5.263848 9.070549 25 6 0 1.275260 5.874585 8.223258 26 6 0 0.192239 9.629925 2.811446 27 6 0 1.221019 9.172600 1.994428 28 6 0 1.316975 9.629088 0.693062 29 6 0 0.422670 10.534048 0.153060 30 6 0 -0.605847 11.000363 0.960023 31 6 0 -0.699044 10.542226 2.258831 32 1 0 4.029078 12.289087 4.964749 33 1 0 0.039465 12.822869 3.943800 34 1 0 0.993771 7.855457 5.327933 35 1 0 -2.085062 8.974376 4.124950 36 1 0 -2.727330 7.232066 8.981699 37 1 0 -1.126513 6.675022 10.482832 38 1 0 0.465375 5.580095 11.988532 39 1 0 3.109689 4.870413 8.684149 40 1 0 1.494094 5.955023 7.169078 41 1 0 1.937961 8.466331 2.381119 42 1 0 0.532957 10.865653 -0.868441 43 1 0 -1.330821 11.713270 0.596413 44 1 0 -0.907583 10.831371 5.208801 45 1 0 0.198790 9.920670 6.242960 46 1 0 -0.410931 6.452184 3.721425 47 1 0 -2.176954 6.517097 3.627393 48 1 0 -1.196988 7.386888 2.441874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848561 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647512 4.215518 4.784173 0.000000 5 N 5.382316 3.403389 5.619227 3.012420 0.000000 6 N 6.200870 4.667664 5.727396 3.114348 1.348655 7 N 7.487697 4.501033 5.766202 4.817866 2.185693 8 N 2.551119 5.225408 7.391484 2.794644 4.523117 9 N 9.328490 12.568864 13.216764 9.004158 10.429984 10 C 7.363568 5.129222 5.784001 4.237612 2.076915 11 C 6.297492 3.289561 5.639187 4.140378 1.342664 12 C 3.966734 2.904188 5.893052 2.415000 1.442322 13 C 3.993449 2.856275 4.868839 1.404911 2.493524 14 C 2.844563 3.066286 5.789370 2.437288 3.822758 15 C 3.753039 3.991196 5.464009 2.909153 5.033137 16 C 1.731274 4.206077 7.104555 2.956331 4.300912 17 C 1.711941 6.242776 9.474713 4.991707 5.951247 18 C 2.538429 6.274699 8.761431 4.098536 5.466553 19 C 8.171747 11.458924 12.310127 7.975752 9.425696 20 C 3.975516 7.546832 9.489567 4.772258 6.241994 21 C 4.688368 8.631363 10.858389 6.109054 7.265604 22 C 6.059777 9.846202 11.670442 6.985918 8.199895 23 C 6.749154 10.108035 11.258229 6.768438 8.245679 24 C 6.283959 9.206166 9.946389 5.593792 7.362394 25 C 4.971845 7.897060 8.990183 4.460580 6.311565 26 C 5.203826 2.363852 3.615359 2.349414 2.870364 27 C 6.352177 3.613594 2.343332 2.640059 3.661709 28 C 7.502888 4.066654 1.343935 4.021204 4.603288 29 C 7.740385 3.611749 2.347312 4.930554 4.930338 30 C 6.833076 2.344152 3.602621 4.780941 4.369531 31 C 5.530507 1.355880 4.054957 3.669173 3.336031 32 H 8.282751 6.174878 6.167449 4.913657 3.115106 33 H 6.210105 2.658159 5.889443 4.680862 2.125935 34 H 4.140282 4.753595 5.716971 0.972490 3.449377 35 H 2.844578 2.359426 6.089890 3.348574 4.011808 36 H 2.442511 7.132031 10.548232 6.048762 6.850953 37 H 4.410667 8.648164 11.383399 6.625763 7.510003 38 H 6.753319 10.704438 12.722754 8.012559 9.057672 39 H 7.106751 9.643693 9.790064 5.760522 7.680870 40 H 4.914959 7.284188 7.969034 3.583827 5.777620 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890143 43 H 7.268921 2.557516 4.499190 5.745015 5.021911 44 H 3.696907 2.323570 6.410422 3.345463 2.051493 45 H 3.624487 3.890426 6.706641 2.569671 2.057496 46 H 4.224044 4.805364 5.410003 2.566731 5.213233 47 H 3.538553 4.577029 6.401586 3.903017 5.931652 48 H 4.648388 3.725027 4.678880 3.271169 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849098 6.687456 0.000000 9 N 9.805663 12.011518 7.606904 0.000000 10 C 1.318912 1.355953 6.150983 10.861377 0.000000 11 C 2.201430 1.318532 5.760395 11.720710 2.082834 12 C 2.440058 3.587216 3.289145 9.910636 3.467768 13 C 3.199073 4.419376 2.954251 9.961464 4.224322 14 C 4.643876 5.818385 2.463370 10.008406 5.715312 15 C 5.691598 6.888967 3.133197 10.287421 6.727058 16 C 4.971027 6.463245 1.301480 8.865703 6.188445 17 C 6.461776 8.097039 2.300805 7.744424 7.714538 18 C 5.739176 7.616707 1.376340 6.843816 7.043574 19 C 8.880923 11.094816 6.465149 1.159381 9.991066 20 C 6.218586 8.288064 2.455724 5.377842 7.513936 21 C 7.225938 9.252768 3.729503 4.819497 8.479162 22 C 7.968903 10.078049 4.867718 3.501292 9.177948 23 C 7.829012 10.035713 5.070850 2.586439 9.009771 24 C 6.910324 9.155405 4.228682 3.501697 8.107743 25 C 6.046753 8.245202 2.849258 4.820762 7.315552 26 C 3.623576 4.165872 4.410380 11.311539 4.260262 27 C 4.003104 4.542518 5.168122 11.526016 4.471451 28 C 4.966004 4.962065 6.510773 12.850490 5.126904 29 C 5.553717 5.069189 7.179012 13.910119 5.576019 30 C 5.283286 4.724735 6.658579 13.741112 5.402092 31 C 4.369116 4.260256 5.336461 12.503953 4.764607 32 H 2.094475 2.144663 6.881649 10.889362 1.077422 33 H 3.224400 2.146904 6.089135 12.468704 3.140440 34 H 3.495042 5.414620 1.963204 8.144248 4.741850 35 H 5.064001 5.867488 3.314918 10.914581 6.006612 36 H 7.349205 8.954215 3.340512 7.705569 8.580430 37 H 7.620875 9.509374 4.075697 5.620147 8.854088 38 H 8.837917 10.897284 5.825664 3.482905 10.014769 39 H 7.089018 9.347670 4.861877 3.484182 8.221016 40 H 5.505682 7.691254 2.492031 5.632210 6.768710 41 H 3.955878 4.916841 4.920318 10.751164 4.542610 42 H 6.465169 5.755088 8.247498 14.918046 6.341986 43 H 6.038527 5.194167 7.413556 14.630730 6.060834 44 H 3.283484 3.900031 3.763824 10.634459 4.106971 45 H 2.617372 4.195218 2.695271 8.931405 3.813709 46 H 5.622700 7.073849 2.924825 9.532017 6.710785 47 H 6.652373 7.841616 3.442821 10.485867 7.718580 48 H 5.881058 6.795667 4.132945 11.228262 6.762001 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438666 1.547836 0.000000 14 C 4.696115 2.528952 1.560259 0.000000 15 C 5.866528 3.896883 2.549942 1.529056 0.000000 16 C 5.365809 2.892059 2.503899 1.499627 2.477758 17 C 7.054485 4.644413 4.772423 3.903910 4.683080 18 C 6.703013 4.263460 4.238715 3.656583 4.326144 19 C 10.730422 8.836409 8.881909 8.881639 9.192117 20 C 7.544252 5.242691 5.250233 4.912802 5.438274 21 C 8.530570 6.309411 6.508925 6.131035 6.725379 22 C 9.484759 7.380770 7.568030 7.321333 7.829571 23 C 9.563890 7.548898 7.585634 7.508456 7.869301 24 C 8.698714 6.687506 6.542269 6.558384 6.808805 25 C 7.652941 5.487319 5.288062 5.200210 5.508611 26 C 3.288793 2.527654 1.516856 2.516161 3.004355 27 C 4.020756 3.635616 2.525752 3.555136 3.568259 28 C 4.601431 4.770868 3.793463 4.696253 4.572382 29 C 4.613962 5.106090 4.334196 5.072475 5.081266 30 C 3.982184 4.384110 3.832060 4.406652 4.702475 31 C 3.266578 3.082080 2.546941 3.133901 3.707957 32 H 3.122998 4.453790 5.119494 6.636145 7.564192 33 H 1.077247 2.824506 3.701143 4.708878 5.897319 34 H 4.702456 2.635685 1.919557 2.480674 3.010681 35 H 4.635086 2.753794 2.157522 1.089632 2.153933 36 H 7.919306 5.584687 5.822190 4.936930 5.688740 37 H 8.706252 6.488304 6.815138 6.306692 7.009524 38 H 10.310787 8.253303 8.534862 8.253694 8.805590 39 H 9.002511 7.132169 6.871166 7.025582 7.144480 40 H 7.110891 4.981078 4.553577 4.566516 4.737023 41 H 4.528557 3.894211 2.722211 3.780573 3.654793 42 H 5.437346 6.153091 5.413544 6.115785 6.037556 43 H 4.438187 5.042314 4.676272 5.095198 5.453683 44 H 2.639858 1.086321 2.183122 2.664017 4.134652 45 H 3.272770 1.087361 2.157214 2.846157 4.212742 46 H 6.182676 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686300 3.498573 2.163572 1.088366 48 H 5.818017 4.236221 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714121 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723103 10.259294 6.735350 27 C 4.828304 7.188273 6.530942 10.535849 7.363992 28 C 6.071713 8.467169 7.875498 11.878831 8.740178 29 C 6.522821 8.911508 8.508115 12.900160 9.518455 30 C 5.828942 8.134684 7.910538 12.683250 9.047372 31 C 4.499867 6.781643 6.560177 11.427216 7.714891 32 H 7.058362 8.499370 7.730641 10.101958 8.036111 33 H 5.474567 7.183811 7.018295 11.441221 8.011353 34 H 2.471887 4.215845 3.205209 7.089147 3.804146 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718735 2.721929 4.570632 2.155747 38 H 6.851519 5.050511 4.634701 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848318 7.103299 6.269619 9.803110 6.921685 42 H 7.580030 9.971270 9.580134 13.922536 10.586928 43 H 6.474262 8.684000 8.601407 13.555836 9.809051 44 H 3.044827 4.662681 4.599760 9.536042 5.744240 45 H 2.631281 3.929390 3.454794 7.854742 4.314300 46 H 2.745179 4.782773 4.140804 8.473225 5.014663 47 H 2.699151 4.526644 4.395814 9.381820 5.560747 48 H 3.427842 5.713702 5.375105 10.150667 6.475185 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015677 9.054215 9.000452 7.886268 6.675569 27 C 8.707199 9.619743 9.370684 8.140697 7.048274 28 C 10.084173 11.001247 10.734297 9.485976 8.414386 29 C 10.820555 11.834401 11.695288 10.506546 9.357649 30 C 10.279456 11.387149 11.408389 10.317627 9.086624 31 C 8.923401 10.050458 10.127070 9.085926 7.826821 32 H 8.962010 9.525634 9.241093 8.344330 7.703716 33 H 8.978471 10.028883 10.215407 9.381232 8.253460 34 H 5.150194 6.028441 5.845086 4.704526 3.519374 35 H 6.802330 8.064111 8.377914 7.511607 6.139755 36 H 2.910032 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287246 9.088105 8.706874 7.420466 6.425489 42 H 11.895137 12.900329 12.735464 11.527316 10.398113 43 H 10.990085 12.147997 12.254039 11.213262 9.952420 44 H 6.707651 7.877584 8.207113 7.446361 6.198506 45 H 5.309633 6.355451 6.568320 5.797367 4.631541 46 H 6.363205 7.338816 7.212735 6.061530 4.841834 47 H 6.749460 7.894719 8.044381 7.084369 5.783820 48 H 7.780932 8.868507 8.852835 7.736655 6.467106 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140933 5.140087 5.716504 6.264080 6.259487 33 H 3.391232 4.303555 4.732818 4.444689 3.555401 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876511 4.949466 4.038497 36 H 7.235028 8.256943 9.529094 9.938333 9.113069 37 H 8.325907 9.154333 10.513645 11.135360 10.472037 38 H 10.034671 10.647028 12.029431 12.830506 12.335105 39 H 8.102660 8.174855 9.471868 10.586610 10.537723 40 H 5.847109 6.099539 7.447745 8.446297 8.271491 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175523 5.236267 4.262829 45 H 3.443815 4.433349 5.668926 6.124805 5.451843 46 H 3.360047 3.611986 4.716923 5.485411 5.324403 47 H 3.996066 4.611344 5.522891 5.913115 5.448202 48 H 2.664160 3.039035 3.795499 4.215042 3.950004 31 32 33 34 35 31 C 0.000000 32 H 5.720896 0.000000 33 H 2.930162 4.152623 0.000000 34 H 4.416303 5.385357 5.244207 0.000000 35 H 2.803854 7.005376 4.399697 3.489751 0.000000 36 H 7.763250 9.346572 8.018271 5.252163 5.199631 37 H 9.097922 9.409946 9.050661 5.697544 6.828507 38 H 10.983883 10.346211 10.833138 7.058332 8.936543 39 H 9.378731 8.349607 9.753909 4.965056 8.038298 40 H 7.068437 7.169768 7.725650 2.692914 5.585120 41 H 3.358287 5.065706 5.002567 3.154104 4.414043 42 H 3.376724 6.948031 5.218418 6.904251 5.946840 43 H 2.129348 6.938476 3.783370 6.532513 4.530010 44 H 2.971433 5.153166 2.542281 3.533469 2.451453 45 H 4.131067 4.681274 3.705979 2.394655 3.255368 46 H 4.353232 7.438345 6.390457 2.554062 3.054014 47 H 4.500982 8.580165 6.691441 3.838820 2.508829 48 H 3.199626 7.596593 5.773602 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264137 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845198 10.139095 7.350629 5.424779 42 H 10.993529 12.213379 13.901203 11.568683 9.467829 43 H 9.609602 11.098061 13.062256 11.487135 9.183543 44 H 5.522793 6.718525 8.684795 7.984331 5.778365 45 H 4.826123 5.501561 7.205779 6.319638 4.273390 46 H 5.800380 6.802818 8.359038 6.286922 3.970214 47 H 5.429796 6.937248 8.818646 7.498729 5.131866 48 H 6.718275 8.072714 9.857313 7.990375 5.624821 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245734 4.714976 0.000000 45 H 4.478128 7.181691 6.118547 1.767179 0.000000 46 H 3.372018 6.437119 6.187966 4.651476 4.331315 47 H 4.720724 6.816603 6.074783 4.767086 4.906084 48 H 3.316142 5.104185 4.705445 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973688902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575182751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000021 -0.000025 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2533 464. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000048 0.000005395 0.000002091 2 9 0.000002735 0.000004132 0.000002029 3 9 -0.000002647 -0.000002171 -0.000001083 4 8 -0.000000890 -0.000001272 -0.000000576 5 7 0.000004228 -0.000001361 0.000000435 6 7 0.000004564 -0.000003594 -0.000000874 7 7 0.000007179 -0.000003016 -0.000000113 8 7 -0.000001333 0.000001089 0.000000323 9 7 -0.000003524 -0.000007251 -0.000003214 10 6 0.000005860 -0.000004299 -0.000000877 11 6 0.000006319 -0.000000829 0.000000135 12 6 0.000002974 0.000000621 0.000000625 13 6 0.000000236 0.000000841 0.000000470 14 6 -0.000000989 0.000003062 0.000000961 15 6 -0.000003850 0.000003219 0.000000701 16 6 -0.000000971 0.000003072 0.000001089 17 6 -0.000000188 0.000003867 0.000001443 18 6 -0.000001140 0.000001574 0.000000376 19 6 -0.000003200 -0.000005732 -0.000002551 20 6 -0.000001605 -0.000000278 -0.000000347 21 6 -0.000000858 -0.000000119 -0.000000166 22 6 -0.000001410 -0.000001870 -0.000000865 23 6 -0.000002625 -0.000003866 -0.000001835 24 6 -0.000003391 -0.000004068 -0.000002058 25 6 -0.000002821 -0.000002318 -0.000001218 26 6 0.000000187 0.000000798 0.000000402 27 6 -0.000001085 -0.000000792 -0.000000536 28 6 -0.000001223 -0.000000559 -0.000000605 29 6 0.000000037 0.000001004 0.000000509 30 6 0.000001407 0.000002680 0.000001143 31 6 0.000001398 0.000002636 0.000001033 32 1 0.000006251 -0.000006415 -0.000001556 33 1 0.000006526 0.000000900 0.000001176 34 1 -0.000001303 -0.000001113 -0.000000640 35 1 -0.000000103 0.000004588 0.000001694 36 1 0.000000081 0.000004555 0.000001727 37 1 0.000000095 0.000001429 0.000000548 38 1 -0.000000816 -0.000001744 -0.000000780 39 1 -0.000004276 -0.000005652 -0.000002684 40 1 -0.000003394 -0.000002452 -0.000001360 41 1 -0.000002138 -0.000002114 -0.000001030 42 1 -0.000000083 0.000001106 0.000000449 43 1 0.000002371 0.000004059 0.000001859 44 1 0.000003923 0.000002273 0.000001391 45 1 0.000002989 -0.000000007 0.000000377 46 1 -0.000004803 0.000001727 0.000000016 47 1 -0.000004747 0.000004870 0.000001222 48 1 -0.000003994 0.000003392 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007251 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000053 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= -4.68D-11 DEPred=-4.54D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.58734481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52683 0.47317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.767411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902437 8.102884 6.706426 2 9 0 -1.699281 11.030188 3.033310 3 9 0 2.320445 9.171562 -0.074981 4 8 0 1.177587 8.315610 4.491149 5 7 0 1.079827 11.286293 4.981161 6 7 0 2.364992 11.070294 5.328388 7 7 0 2.159978 13.023994 4.212445 8 7 0 -0.480229 7.326217 6.511740 9 7 0 3.576362 4.014581 12.029176 10 6 0 2.968588 12.139612 4.846975 11 6 0 0.978605 12.447412 4.314600 12 6 0 0.046879 10.313647 5.240527 13 6 0 0.063547 9.133607 4.239016 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261712 7.089065 3.486861 16 6 0 -1.427503 7.895021 5.824002 17 6 0 -2.170439 7.374853 8.072036 18 6 0 -0.877057 7.027932 7.795432 19 6 0 2.820367 4.524938 11.313514 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208774 6.272150 10.078873 22 6 0 0.686826 5.661141 10.934427 23 6 0 1.889664 5.153221 10.432862 24 6 0 2.180747 5.263806 9.070532 25 6 0 1.275245 5.874553 8.223245 26 6 0 0.192238 9.629927 2.811446 27 6 0 1.221025 9.172606 1.994435 28 6 0 1.316982 9.629085 0.693066 29 6 0 0.422671 10.534033 0.153054 30 6 0 -0.605853 11.000345 0.960010 31 6 0 -0.699051 10.542216 2.258821 32 1 0 4.029059 12.289114 4.964821 33 1 0 0.039474 12.822855 3.943740 34 1 0 0.993771 7.855474 5.327943 35 1 0 -2.085064 8.974368 4.124945 36 1 0 -2.727314 7.232100 8.981713 37 1 0 -1.126477 6.675073 10.482843 38 1 0 0.465407 5.580128 11.988535 39 1 0 3.109658 4.870344 8.684123 40 1 0 1.494066 5.954973 7.169061 41 1 0 1.937972 8.466345 2.381134 42 1 0 0.532959 10.865633 -0.868449 43 1 0 -1.330832 11.713243 0.596392 44 1 0 -0.907602 10.831384 5.208783 45 1 0 0.198761 9.920690 6.242959 46 1 0 -0.410910 6.452188 3.721438 47 1 0 -2.176933 6.517086 3.627400 48 1 0 -1.196971 7.386879 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647505 4.215518 4.784173 0.000000 5 N 5.382292 3.403403 5.619233 3.012411 0.000000 6 N 6.200832 4.667687 5.727439 3.114351 1.348655 7 N 7.487678 4.501056 5.766194 4.817846 2.185693 8 N 2.551119 5.225415 7.391478 2.794644 4.523123 9 N 9.328490 12.568880 13.216746 9.004156 10.430004 10 C 7.363536 5.129250 5.784034 4.237604 2.076915 11 C 6.297479 3.289574 5.639162 4.140356 1.342665 12 C 3.966711 2.904189 5.893054 2.414999 1.442322 13 C 3.993440 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753053 3.991194 5.464006 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300908 17 C 1.711941 6.242774 9.474708 4.991699 5.951228 18 C 2.538429 6.274704 8.761424 4.098531 5.466549 19 C 8.171747 11.458939 12.310111 7.975750 9.425715 20 C 3.975516 7.546840 9.489558 4.772254 6.241997 21 C 4.688369 8.631367 10.858374 6.109041 7.265589 22 C 6.059778 9.846209 11.670425 6.985907 8.199888 23 C 6.749153 10.108048 11.258215 6.768435 8.245693 24 C 6.283957 9.206184 9.946380 5.593799 7.362427 25 C 4.971844 7.897076 8.990176 4.460588 6.311595 26 C 5.203820 2.363852 3.615359 2.349414 2.870370 27 C 6.352174 3.613595 2.343332 2.640059 3.661713 28 C 7.502885 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930351 30 C 6.833072 2.344152 3.602620 4.780941 4.369546 31 C 5.530501 1.355880 4.054957 3.669173 3.336044 32 H 8.282714 6.174909 6.167503 4.913653 3.115106 33 H 6.210105 2.658159 5.889388 4.680835 2.125935 34 H 4.140273 4.753596 5.716969 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132028 10.548227 6.048753 6.850929 37 H 4.410669 8.648160 11.383381 6.625743 7.509969 38 H 6.753321 10.704442 12.722734 8.012544 9.057655 39 H 7.106749 9.643716 9.790058 5.760537 7.680920 40 H 4.914956 7.284210 7.969033 3.583850 5.777670 41 H 6.501524 4.497581 2.583818 2.247903 3.930477 42 H 8.764329 4.498188 2.587387 5.970213 5.890157 43 H 7.268917 2.557516 4.499190 5.745015 5.021928 44 H 3.696893 2.323566 6.410417 3.345464 2.051494 45 H 3.624451 3.890424 6.706646 2.569673 2.057495 46 H 4.224057 4.805362 5.409999 2.566733 5.213230 47 H 3.538575 4.577028 6.401584 3.903019 5.931652 48 H 4.648401 3.725025 4.678877 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687459 0.000000 9 N 9.805665 12.011534 7.606902 0.000000 10 C 1.318912 1.355953 6.150979 10.861378 0.000000 11 C 2.201430 1.318532 5.760404 11.720737 2.082834 12 C 2.440058 3.587216 3.289158 9.910663 3.467768 13 C 3.199083 4.419370 2.954255 9.961470 4.224327 14 C 4.643880 5.818385 2.463369 10.008402 5.715315 15 C 5.691607 6.888964 3.133185 10.287398 6.727063 16 C 4.971016 6.463242 1.301480 8.865701 6.188436 17 C 6.461736 8.097022 2.300805 7.744424 7.714503 18 C 5.739153 7.616701 1.376340 6.843815 7.043554 19 C 8.880922 11.094830 6.465148 1.159381 9.991064 20 C 6.218568 8.288064 2.455724 5.377841 7.513920 21 C 7.225895 9.252749 3.729502 4.819497 8.479121 22 C 7.968868 10.078037 4.867716 3.501293 9.177914 23 C 7.829007 10.035723 5.070849 2.586439 9.009765 24 C 6.910347 9.155433 4.228682 3.501696 8.107764 25 C 6.046774 8.245228 2.849258 4.820761 7.315571 26 C 3.623605 4.165872 4.410382 11.311541 4.260283 27 C 4.003139 4.542509 5.168120 11.526008 4.471475 28 C 4.966046 4.962064 6.510770 12.850480 5.126940 29 C 5.553761 5.069200 7.179011 13.910115 5.576062 30 C 5.283326 4.724755 6.658581 13.741115 5.402134 31 C 4.369149 4.260271 5.336464 12.503960 4.764639 32 H 2.094474 2.144663 6.881640 10.889350 1.077422 33 H 3.224400 2.146904 6.089149 12.468742 3.140440 34 H 3.495041 5.414607 1.963202 8.144247 4.741842 35 H 5.064008 5.867496 3.314919 10.914582 6.006621 36 H 7.349157 8.954194 3.340512 7.705569 8.580387 37 H 7.620809 9.509336 4.075695 5.620148 8.854025 38 H 8.837867 10.897260 5.825662 3.482906 10.014720 39 H 7.089066 9.347716 4.861877 3.484181 8.221062 40 H 5.505733 7.691299 2.492031 5.632210 6.768756 41 H 3.955906 4.916822 4.920313 10.751150 4.542623 42 H 6.465215 5.755101 8.247496 14.918040 6.342032 43 H 6.038566 5.194195 7.413559 14.630738 6.060879 44 H 3.283482 3.900035 3.763847 10.634496 4.106971 45 H 2.617363 4.195219 2.695284 8.931439 3.813703 46 H 5.622706 7.073838 2.924811 9.531987 6.710785 47 H 6.652379 7.841615 3.442807 10.485837 7.718585 48 H 5.881075 6.795665 4.132936 11.228238 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549942 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477758 17 C 7.054479 4.644401 4.772416 3.903910 4.683086 18 C 6.703017 4.263463 4.238714 3.656582 4.326139 19 C 10.730447 8.836434 8.881914 8.881635 9.192095 20 C 7.544263 5.242704 5.250234 4.912800 5.438262 21 C 8.530567 6.309409 6.508918 6.131032 6.725374 22 C 9.484763 7.380775 7.568027 7.321330 7.829560 23 C 9.563911 7.548920 7.585638 7.508453 7.869282 24 C 8.698749 6.687543 6.542281 6.558380 6.808779 25 C 7.652973 5.487354 5.288074 5.200207 5.508587 26 C 3.288779 2.527655 1.516856 2.516161 3.004353 27 C 4.020733 3.635617 2.525752 3.555135 3.568258 28 C 4.601410 4.770869 3.793463 4.696253 4.572380 29 C 4.613951 5.106092 4.334196 5.072474 5.081262 30 C 3.982183 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119501 6.636149 7.564201 33 H 1.077247 2.824506 3.701124 4.708873 5.897303 34 H 4.702445 2.635690 1.919557 2.480671 3.010676 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919297 5.584672 5.822183 4.936931 5.688748 37 H 8.706233 6.488287 6.815124 6.306689 7.009525 38 H 10.310783 8.253301 8.534855 8.253691 8.805583 39 H 9.002560 7.132217 6.871184 7.025578 7.144448 40 H 7.110937 4.981128 4.553599 4.566513 4.736990 41 H 4.528529 3.894212 2.722211 3.780573 3.654793 42 H 5.437336 6.153093 5.413544 6.115784 6.037552 43 H 4.438194 5.042316 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183122 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212738 46 H 6.182662 4.174694 2.771824 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818007 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192045 5.723101 10.259295 6.735350 27 C 4.828303 7.188268 6.530937 10.535841 7.363986 28 C 6.071711 8.467165 7.875494 11.878822 8.740172 29 C 6.522820 8.911505 8.508112 12.900157 9.518452 30 C 5.828942 8.134682 7.910538 12.683254 9.047373 31 C 4.499867 6.781641 6.560178 11.427222 7.714894 32 H 7.058350 8.499325 7.730612 10.101944 8.036085 33 H 5.474573 7.183820 7.018311 11.441257 8.011376 34 H 2.471883 4.215836 3.205203 7.089146 3.804142 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580455 2.144324 41 H 4.848316 7.103292 6.269612 9.803097 6.921676 42 H 7.580029 9.971268 9.580131 13.922530 10.586925 43 H 6.474262 8.683998 8.601408 13.555843 9.809055 44 H 3.044835 4.662681 4.599776 9.536077 5.744264 45 H 2.631272 3.929366 3.454794 7.854775 4.314314 46 H 2.745179 4.782778 4.140797 8.473197 5.014647 47 H 2.699151 4.526655 4.395809 9.381792 5.560733 48 H 3.427843 5.713707 5.375101 10.150645 6.475175 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054210 9.000452 7.886276 6.675576 27 C 8.707187 9.619731 9.370677 8.140696 7.048275 28 C 10.084162 11.001235 10.734289 9.485973 8.414384 29 C 10.820548 11.834393 11.695284 10.506547 9.357651 30 C 10.279453 11.387147 11.408391 10.317635 9.086631 31 C 8.923399 10.050457 10.127076 9.085937 7.826831 32 H 8.961954 9.525584 9.241074 8.344344 7.703728 33 H 8.978486 10.028904 10.215439 9.381272 8.253496 34 H 5.150181 6.028431 5.845084 4.704533 3.519383 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287230 9.088089 8.706862 7.420461 6.425485 42 H 11.895129 12.900321 12.735459 11.527315 10.398114 43 H 10.990084 12.147998 12.254045 11.213272 9.952429 44 H 6.707664 7.877603 8.207146 7.446404 6.198547 45 H 5.309629 6.355457 6.568348 5.797414 4.631585 46 H 6.363195 7.338801 7.212709 6.061497 4.841803 47 H 6.749456 7.894708 8.044356 7.084333 5.783786 48 H 7.780926 8.868496 8.852815 7.736630 6.467084 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140962 5.140124 5.716556 6.264139 6.259540 33 H 3.391197 4.303508 4.732767 4.444643 3.555367 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949466 4.038497 36 H 7.235023 8.256937 9.529089 9.938330 9.113067 37 H 8.325894 9.154317 10.513630 11.135348 10.472028 38 H 10.034663 10.647013 12.029416 12.830495 12.335101 39 H 8.102673 8.174859 9.471869 10.586615 10.537735 40 H 5.847124 6.099547 7.447750 8.446303 8.271503 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360045 3.611984 4.716919 5.485406 5.324399 47 H 3.996065 4.611343 5.522888 5.913112 5.448199 48 H 2.664159 3.039034 3.795497 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720936 0.000000 33 H 2.930134 4.152623 0.000000 34 H 4.416303 5.385350 5.244194 0.000000 35 H 2.803854 7.005386 4.399699 3.489749 0.000000 36 H 7.763247 9.346518 8.018281 5.252153 5.199633 37 H 9.097913 9.409866 9.050665 5.697526 6.828508 38 H 10.983880 10.346143 10.833154 7.058318 8.936544 39 H 9.378747 8.349650 9.753958 4.965071 8.038299 40 H 7.068452 7.169812 7.725693 2.692939 5.585119 41 H 3.358287 5.065732 5.002521 3.154102 4.414043 42 H 3.376724 6.948096 5.218372 6.904250 5.946840 43 H 2.129348 6.938532 3.783347 6.532513 4.530010 44 H 2.971428 5.153165 2.542290 3.533477 2.451455 45 H 4.131068 4.681267 3.705988 2.394663 3.255359 46 H 4.353229 7.438349 6.390436 2.554055 3.054014 47 H 4.500980 8.580172 6.691432 3.838814 2.508830 48 H 3.199623 7.596613 5.773579 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264144 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176546 8.845179 10.139075 7.350628 5.424784 42 H 10.993527 12.213367 13.901192 11.568685 9.467833 43 H 9.609600 11.098055 13.062254 11.487150 9.183556 44 H 5.522790 6.718522 8.684808 7.984383 5.778416 45 H 4.826096 5.501536 7.205776 6.319699 4.273452 46 H 5.800387 6.802817 8.359026 6.286881 3.970171 47 H 5.429810 6.937256 8.818641 7.498684 5.131819 48 H 6.718283 8.072715 9.857306 7.990344 5.624791 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372015 6.437114 6.187962 4.651479 4.331313 47 H 4.720724 6.816599 6.074779 4.767090 4.906077 48 H 3.316142 5.104180 4.705441 4.427652 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972238456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573732335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005384 0.000001993 2 9 0.000002873 0.000004121 0.000001893 3 9 -0.000002502 -0.000002229 -0.000001227 4 8 -0.000001064 -0.000001248 -0.000000563 5 7 0.000004823 -0.000001032 0.000000124 6 7 0.000004007 -0.000003514 -0.000000939 7 7 0.000007021 -0.000002595 -0.000000280 8 7 -0.000001488 0.000001314 0.000000076 9 7 -0.000003576 -0.000007208 -0.000003211 10 6 0.000006148 -0.000004791 -0.000000765 11 6 0.000005897 -0.000001274 0.000000682 12 6 0.000003106 0.000000718 0.000000606 13 6 0.000000221 0.000000807 0.000000197 14 6 -0.000001098 0.000003068 0.000001096 15 6 -0.000003834 0.000003283 0.000000743 16 6 -0.000000836 0.000002984 0.000001035 17 6 -0.000000421 0.000003831 0.000001431 18 6 -0.000001009 0.000001562 0.000000447 19 6 -0.000003229 -0.000005685 -0.000002664 20 6 -0.000001574 -0.000000310 -0.000000290 21 6 -0.000000900 -0.000000150 -0.000000067 22 6 -0.000001294 -0.000001955 -0.000000930 23 6 -0.000002597 -0.000003894 -0.000001832 24 6 -0.000003342 -0.000004085 -0.000001852 25 6 -0.000002726 -0.000002328 -0.000001247 26 6 0.000000215 0.000000872 0.000000248 27 6 -0.000001327 -0.000000709 -0.000000277 28 6 -0.000001153 -0.000000714 -0.000000324 29 6 -0.000000030 0.000001137 0.000000335 30 6 0.000001268 0.000002736 0.000001314 31 6 0.000001497 0.000002445 0.000001262 32 1 0.000006385 -0.000006345 -0.000001610 33 1 0.000006620 0.000000909 0.000001220 34 1 -0.000001223 -0.000001128 -0.000000615 35 1 -0.000000061 0.000004528 0.000001725 36 1 0.000000047 0.000004550 0.000001792 37 1 0.000000062 0.000001398 0.000000537 38 1 -0.000000850 -0.000001757 -0.000000790 39 1 -0.000004300 -0.000005596 -0.000002689 40 1 -0.000003386 -0.000002411 -0.000001385 41 1 -0.000002160 -0.000002098 -0.000001112 42 1 -0.000000075 0.000001133 0.000000364 43 1 0.000002386 0.000004073 0.000001833 44 1 0.000003938 0.000002206 0.000001375 45 1 0.000002964 0.000000064 0.000000371 46 1 -0.000004819 0.000001716 0.000000002 47 1 -0.000004750 0.000004836 0.000001198 48 1 -0.000004010 0.000003383 0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007208 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000068 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= -9.09D-13 DEPred=-2.77D-11 R= 3.29D-02 Trust test= 3.29D-02 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.76150652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49094 0.50906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00094 D98 -3.13371 -0.00000 -0.00000 0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 -0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 -0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 -0.00000 0.00000 -0.00000 3.13845 D105 0.02873 0.00000 -0.00000 0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 -0.00000 0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 -0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.975135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902444 8.102868 6.706420 2 9 0 -1.699274 11.030196 3.033320 3 9 0 2.320434 9.171560 -0.074988 4 8 0 1.177585 8.315600 4.491142 5 7 0 1.079837 11.286285 4.981158 6 7 0 2.365005 11.070278 5.328367 7 7 0 2.159985 13.023989 4.212444 8 7 0 -0.480229 7.326220 6.511740 9 7 0 3.576365 4.014605 12.029188 10 6 0 2.968599 12.139598 4.846956 11 6 0 0.978610 12.447411 4.314609 12 6 0 0.046889 10.313641 5.240529 13 6 0 0.063549 9.133603 4.239015 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261721 7.089068 3.486857 16 6 0 -1.427504 7.895019 5.824001 17 6 0 -2.170446 7.374837 8.072030 18 6 0 -0.877060 7.027927 7.795430 19 6 0 2.820370 4.524956 11.313523 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208788 6.272132 10.078870 22 6 0 0.686814 5.661129 10.934427 23 6 0 1.889665 5.153233 10.432869 24 6 0 2.180759 5.263835 9.070542 25 6 0 1.275256 5.874576 8.223253 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221020 9.172602 1.994430 28 6 0 1.316975 9.629085 0.693063 29 6 0 0.422668 10.534040 0.153056 30 6 0 -0.605852 11.000354 0.960017 31 6 0 -0.699048 10.542222 2.258827 32 1 0 4.029073 12.289095 4.964789 33 1 0 0.039476 12.822861 3.943766 34 1 0 0.993771 7.855466 5.327938 35 1 0 -2.085063 8.974373 4.124948 36 1 0 -2.727324 7.232078 8.981705 37 1 0 -1.126501 6.675035 10.482835 38 1 0 0.465385 5.580102 11.988532 39 1 0 3.109680 4.870393 8.684139 40 1 0 1.494086 5.955010 7.169072 41 1 0 1.937964 8.466337 2.381126 42 1 0 0.532955 10.865642 -0.868445 43 1 0 -1.330828 11.713257 0.596403 44 1 0 -0.907591 10.831380 5.208792 45 1 0 0.198775 9.920680 6.242959 46 1 0 -0.410921 6.452187 3.721431 47 1 0 -2.176945 6.517093 3.627397 48 1 0 -1.196981 7.386885 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848559 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647509 4.215518 4.784174 0.000000 5 N 5.382307 3.403397 5.619231 3.012414 0.000000 6 N 6.200853 4.667677 5.727422 3.114348 1.348655 7 N 7.487692 4.501046 5.766197 4.817853 2.185693 8 N 2.551119 5.225411 7.391481 2.794644 4.523119 9 N 9.328490 12.568871 13.216755 9.004157 10.429991 10 C 7.363555 5.129238 5.784021 4.237605 2.076915 11 C 6.297491 3.289569 5.639172 4.140364 1.342665 12 C 3.966726 2.904188 5.893054 2.414999 1.442322 13 C 3.993446 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753044 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956330 4.300910 17 C 1.711941 6.242776 9.474710 4.991704 5.951240 18 C 2.538429 6.274702 8.761427 4.098534 5.466552 19 C 8.171747 11.458930 12.310120 7.975751 9.425702 20 C 3.975516 7.546836 9.489562 4.772257 6.241995 21 C 4.688368 8.631367 10.858383 6.109050 7.265600 22 C 6.059778 9.846207 11.670435 6.985914 8.199894 23 C 6.749153 10.108041 11.258222 6.768437 8.245683 24 C 6.283958 9.206173 9.946383 5.593794 7.362404 25 C 4.971845 7.897066 8.990178 4.460582 6.311574 26 C 5.203824 2.363852 3.615359 2.349413 2.870367 27 C 6.352175 3.613594 2.343332 2.640059 3.661712 28 C 7.502886 4.066654 1.343935 4.021204 4.603294 29 C 7.740384 3.611749 2.347312 4.930554 4.930346 30 C 6.833075 2.344152 3.602621 4.780941 4.369540 31 C 5.530505 1.355880 4.054957 3.669173 3.336039 32 H 8.282735 6.174897 6.167482 4.913653 3.115106 33 H 6.210112 2.658159 5.889410 4.680845 2.125935 34 H 4.140279 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442512 7.132031 10.548229 6.048759 6.850945 37 H 4.410668 8.648165 11.383393 6.625757 7.509993 38 H 6.753320 10.704442 12.722747 8.012554 9.057668 39 H 7.106750 9.643701 9.790059 5.760527 7.680885 40 H 4.914958 7.284195 7.969030 3.583834 5.777635 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890152 43 H 7.268919 2.557516 4.499190 5.745015 5.021921 44 H 3.696905 2.323567 6.410420 3.345464 2.051494 45 H 3.624472 3.890424 6.706644 2.569672 2.057496 46 H 4.224049 4.805363 5.409999 2.566732 5.213231 47 H 3.538561 4.577029 6.401583 3.903018 5.931652 48 H 4.648393 3.725026 4.678876 3.271171 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687456 0.000000 9 N 9.805657 12.011520 7.606903 0.000000 10 C 1.318912 1.355953 6.150979 10.861370 0.000000 11 C 2.201429 1.318532 5.760399 11.720720 2.082834 12 C 2.440057 3.587216 3.289151 9.910648 3.467768 13 C 3.199078 4.419372 2.954253 9.961467 4.224324 14 C 4.643878 5.818384 2.463369 10.008404 5.715314 15 C 5.691602 6.888964 3.133191 10.287411 6.727060 16 C 4.971021 6.463244 1.301480 8.865702 6.188440 17 C 6.461756 8.097034 2.300805 7.744424 7.714522 18 C 5.739163 7.616705 1.376340 6.843816 7.043563 19 C 8.880917 11.094818 6.465149 1.159381 9.991058 20 C 6.218574 8.288063 2.455724 5.377841 7.513925 21 C 7.225918 9.252762 3.729503 4.819497 8.479143 22 C 7.968885 10.078045 4.867717 3.501293 9.177931 23 C 7.829004 10.035714 5.070850 2.586439 9.009763 24 C 6.910326 9.155410 4.228682 3.501696 8.107743 25 C 6.046754 8.245207 2.849258 4.820761 7.315552 26 C 3.623593 4.165871 4.410381 11.311540 4.260274 27 C 4.003125 4.542512 5.168120 11.526012 4.471465 28 C 4.966030 4.962064 6.510771 12.850485 5.126926 29 C 5.553744 5.069196 7.179011 13.910117 5.576045 30 C 5.283310 4.724747 6.658580 13.741113 5.402117 31 C 4.369136 4.260265 5.336462 12.503955 4.764626 32 H 2.094475 2.144663 6.881642 10.889346 1.077422 33 H 3.224400 2.146904 6.089142 12.468722 3.140440 34 H 3.495039 5.414610 1.963203 8.144248 4.741843 35 H 5.064005 5.867493 3.314918 10.914581 6.006617 36 H 7.349182 8.954209 3.340512 7.705569 8.580410 37 H 7.620848 9.509364 4.075697 5.620147 8.854063 38 H 8.837895 10.897277 5.825664 3.482906 10.014748 39 H 7.089028 9.347679 4.861877 3.484182 8.221023 40 H 5.505694 7.691263 2.492031 5.632210 6.768718 41 H 3.955895 4.916829 4.920315 10.751157 4.542618 42 H 6.465197 5.755096 8.247496 14.918043 6.342014 43 H 6.038550 5.194184 7.413557 14.630733 6.060861 44 H 3.283482 3.900034 3.763836 10.634477 4.106971 45 H 2.617366 4.195218 2.695277 8.931421 3.813705 46 H 5.622702 7.073841 2.924818 9.532003 6.710783 47 H 6.652376 7.841615 3.442814 10.485853 7.718582 48 H 5.881067 6.795665 4.132941 11.228252 6.762008 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054486 4.644410 4.772420 3.903910 4.683082 18 C 6.703017 4.263463 4.238715 3.656582 4.326141 19 C 10.730432 8.836420 8.881912 8.881637 9.192107 20 C 7.544258 5.242698 5.250234 4.912801 5.438268 21 C 8.530573 6.309414 6.508923 6.131034 6.725376 22 C 9.484764 7.380775 7.568030 7.321332 7.829565 23 C 9.563898 7.548909 7.585636 7.508455 7.869293 24 C 8.698725 6.687521 6.542273 6.558382 6.808794 25 C 7.652951 5.487333 5.288066 5.200208 5.508601 26 C 3.288784 2.527655 1.516856 2.516161 3.004353 27 C 4.020742 3.635617 2.525752 3.555135 3.568257 28 C 4.601419 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106091 4.334196 5.072474 5.081262 30 C 3.982183 4.384111 3.832060 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119498 6.636147 7.564196 33 H 1.077247 2.824506 3.701131 4.708876 5.897310 34 H 4.702448 2.635687 1.919557 2.480673 3.010679 35 H 4.635090 2.753794 2.157521 1.089632 2.153933 36 H 7.919307 5.584683 5.822188 4.936930 5.688742 37 H 8.706252 6.488302 6.815135 6.306692 7.009523 38 H 10.310791 8.253306 8.534861 8.253693 8.805586 39 H 9.002525 7.132187 6.871172 7.025580 7.144467 40 H 7.110903 4.981096 4.553584 4.566514 4.737010 41 H 4.528540 3.894212 2.722211 3.780572 3.654791 42 H 5.437339 6.153092 5.413544 6.115784 6.037552 43 H 4.438191 5.042315 4.676272 5.095197 5.453680 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182667 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140473 3.761185 2.479055 3.709261 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828303 7.188270 6.530939 10.535845 7.363989 28 C 6.071712 8.467167 7.875496 11.878826 8.740175 29 C 6.522820 8.911507 8.508114 12.900158 9.518454 30 C 5.828942 8.134683 7.910538 12.683252 9.047372 31 C 4.499867 6.781643 6.560178 11.427218 7.714893 32 H 7.058355 8.499348 7.730625 10.101942 8.036094 33 H 5.474572 7.183822 7.018306 11.441238 8.011366 34 H 2.471885 4.215842 3.205206 7.089147 3.804144 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667712 3.397195 40 H 3.756134 4.032374 2.676903 4.580454 2.144324 41 H 4.848316 7.103295 6.269615 9.803104 6.921680 42 H 7.580029 9.971269 9.580132 13.922533 10.586926 43 H 6.474262 8.684000 8.601408 13.555839 9.809053 44 H 3.044833 4.662685 4.599770 9.536059 5.744253 45 H 2.631276 3.929380 3.454795 7.854757 4.314307 46 H 2.745179 4.782774 4.140800 8.473212 5.014656 47 H 2.699150 4.526647 4.395811 9.381807 5.560740 48 H 3.427842 5.713703 5.375103 10.150657 6.475180 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015676 9.054214 9.000452 7.886270 6.675571 27 C 8.707195 9.619738 9.370681 8.140695 7.048273 28 C 10.084169 11.001242 10.734293 9.485974 8.414383 29 C 10.820553 11.834399 11.695286 10.506545 9.357649 30 C 10.279456 11.387149 11.408390 10.317629 9.086626 31 C 8.923402 10.050459 10.127073 9.085930 7.826824 32 H 8.961982 9.525608 9.241076 8.344324 7.703710 33 H 8.978485 10.028898 10.215422 9.381247 8.253474 34 H 5.150189 6.028438 5.845085 4.704528 3.519377 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287240 9.088098 8.706868 7.420462 6.425485 42 H 11.895135 12.900327 12.735462 11.527314 10.398112 43 H 10.990086 12.147999 12.254042 11.213265 9.952422 44 H 6.707662 7.877596 8.207130 7.446380 6.198524 45 H 5.309635 6.355457 6.568333 5.797386 4.631559 46 H 6.363199 7.338808 7.212723 6.061516 4.841821 47 H 6.749455 7.894712 8.044369 7.084354 5.783806 48 H 7.780929 8.868502 8.852826 7.736644 6.467097 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140950 5.140109 5.716535 6.264116 6.259519 33 H 3.391211 4.303527 4.732787 4.444661 3.555381 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235027 8.256940 9.529092 9.938332 9.113069 37 H 8.325903 9.154328 10.513640 11.135357 10.472036 38 H 10.034670 10.647023 12.029426 12.830503 12.335105 39 H 8.102664 8.174854 9.471866 10.586610 10.537726 40 H 5.847113 6.099539 7.447744 8.446297 8.271493 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324400 47 H 3.996065 4.611342 5.522888 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720920 0.000000 33 H 2.930145 4.152623 0.000000 34 H 4.416303 5.385350 5.244199 0.000000 35 H 2.803854 7.005382 4.399699 3.489750 0.000000 36 H 7.763250 9.346546 8.018283 5.252159 5.199632 37 H 9.097921 9.409912 9.050674 5.697538 6.828508 38 H 10.983884 10.346179 10.833154 7.058328 8.936544 39 H 9.378736 8.349610 9.753924 4.965060 8.038298 40 H 7.068441 7.169774 7.725663 2.692921 5.585119 41 H 3.358287 5.065721 5.002540 3.154103 4.414042 42 H 3.376724 6.948071 5.218391 6.904250 5.946839 43 H 2.129348 6.938510 3.783357 6.532513 4.530009 44 H 2.971430 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705984 2.394659 3.255363 46 H 4.353230 7.438345 6.390444 2.554059 3.054014 47 H 4.500980 8.580168 6.691436 3.838817 2.508830 48 H 3.199624 7.596604 5.773589 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264138 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768317 4.285667 4.942264 2.466165 0.000000 41 H 8.176549 8.845191 10.139087 7.350626 5.424778 42 H 10.993528 12.213376 13.901200 11.568682 9.467828 43 H 9.609602 11.098061 13.062257 11.487139 9.183546 44 H 5.522796 6.718531 8.684806 7.984352 5.778385 45 H 4.826113 5.501556 7.205783 6.319662 4.273413 46 H 5.800382 6.802816 8.359031 6.286905 3.970197 47 H 5.429801 6.937248 8.818641 7.498711 5.131848 48 H 6.718278 8.072714 9.857309 7.990362 5.624809 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372014 6.437115 6.187963 4.651479 4.331314 47 H 4.720722 6.816600 6.074781 4.767090 4.906080 48 H 3.316141 5.104181 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973024413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574518279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000003 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000085 0.000005410 0.000002078 2 9 0.000002753 0.000004153 0.000001959 3 9 -0.000002568 -0.000002202 -0.000001144 4 8 -0.000001000 -0.000001254 -0.000000590 5 7 0.000004437 -0.000001296 0.000000206 6 7 0.000004504 -0.000003537 -0.000000705 7 7 0.000007126 -0.000003021 -0.000000083 8 7 -0.000001358 0.000001127 0.000000339 9 7 -0.000003531 -0.000007255 -0.000003175 10 6 0.000005898 -0.000004399 -0.000001010 11 6 0.000006252 -0.000000740 0.000000370 12 6 0.000003015 0.000000513 0.000000601 13 6 0.000000288 0.000000764 0.000000353 14 6 -0.000001058 0.000003054 0.000000985 15 6 -0.000003850 0.000003260 0.000000723 16 6 -0.000000926 0.000003041 0.000001000 17 6 -0.000000227 0.000003800 0.000001411 18 6 -0.000001121 0.000001601 0.000000463 19 6 -0.000003200 -0.000005693 -0.000002639 20 6 -0.000001618 -0.000000272 -0.000000337 21 6 -0.000000877 -0.000000111 -0.000000167 22 6 -0.000001378 -0.000001895 -0.000000892 23 6 -0.000002617 -0.000003904 -0.000001778 24 6 -0.000003335 -0.000004097 -0.000001989 25 6 -0.000002841 -0.000002293 -0.000001243 26 6 0.000000148 0.000000869 0.000000392 27 6 -0.000001116 -0.000000773 -0.000000491 28 6 -0.000001244 -0.000000579 -0.000000470 29 6 0.000000005 0.000001057 0.000000452 30 6 0.000001392 0.000002683 0.000001174 31 6 0.000001439 0.000002589 0.000001083 32 1 0.000006256 -0.000006405 -0.000001571 33 1 0.000006523 0.000000870 0.000001181 34 1 -0.000001274 -0.000001128 -0.000000600 35 1 -0.000000103 0.000004574 0.000001711 36 1 0.000000087 0.000004572 0.000001714 37 1 0.000000096 0.000001420 0.000000542 38 1 -0.000000830 -0.000001737 -0.000000780 39 1 -0.000004285 -0.000005642 -0.000002697 40 1 -0.000003389 -0.000002444 -0.000001369 41 1 -0.000002139 -0.000002116 -0.000001063 42 1 -0.000000092 0.000001112 0.000000432 43 1 0.000002376 0.000004056 0.000001853 44 1 0.000003870 0.000002259 0.000001365 45 1 0.000002983 0.000000049 0.000000419 46 1 -0.000004795 0.000001711 0.000000021 47 1 -0.000004752 0.000004854 0.000001211 48 1 -0.000004007 0.000003399 0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007255 RMS 0.000002681 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 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= -7.28D-12 DEPred=-1.98D-11 R= 3.68D-01 Trust test= 3.68D-01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.13594820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 -0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 -0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00000 0.00000 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24163 -0.00000 0.00000 0.00001 0.00001 1.24163 D6 -0.85336 0.00000 0.00000 0.00001 0.00001 -0.85335 D7 -2.93646 -0.00000 0.00000 0.00001 0.00001 -2.93645 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 -0.00000 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D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.457142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102890 6.706428 2 9 0 -1.699285 11.030186 3.033306 3 9 0 2.320448 9.171562 -0.074978 4 8 0 1.177587 8.315616 4.491152 5 7 0 1.079824 11.286295 4.981163 6 7 0 2.364986 11.070299 5.328400 7 7 0 2.159979 13.023993 4.212446 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576362 4.014574 12.029170 10 6 0 2.968585 12.139615 4.846987 11 6 0 0.978605 12.447411 4.314595 12 6 0 0.046874 10.313650 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261708 7.089063 3.486862 16 6 0 -1.427503 7.895022 5.824002 17 6 0 -2.170437 7.374859 8.072039 18 6 0 -0.877056 7.027934 7.795432 19 6 0 2.820367 4.524933 11.313509 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208769 6.272157 10.078873 22 6 0 0.686831 5.661146 10.934427 23 6 0 1.889664 5.153218 10.432859 24 6 0 2.180743 5.263796 9.070527 25 6 0 1.275241 5.874544 8.223242 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221026 9.172607 1.994436 28 6 0 1.316983 9.629084 0.693066 29 6 0 0.422671 10.534030 0.153052 30 6 0 -0.605855 11.000341 0.960007 31 6 0 -0.699053 10.542214 2.258819 32 1 0 4.029055 12.289118 4.964841 33 1 0 0.039477 12.822852 3.943727 34 1 0 0.993770 7.855478 5.327944 35 1 0 -2.085064 8.974366 4.124943 36 1 0 -2.727311 7.232108 8.981716 37 1 0 -1.126468 6.675087 10.482846 38 1 0 0.465415 5.580139 11.988536 39 1 0 3.109650 4.870328 8.684117 40 1 0 1.494058 5.954960 7.169056 41 1 0 1.937974 8.466349 2.381137 42 1 0 0.532959 10.865628 -0.868450 43 1 0 -1.330835 11.713237 0.596388 44 1 0 -0.907606 10.831387 5.208779 45 1 0 0.198753 9.920693 6.242959 46 1 0 -0.410905 6.452188 3.721441 47 1 0 -2.176928 6.517083 3.627400 48 1 0 -1.196966 7.386876 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382285 3.403407 5.619235 3.012409 0.000000 6 N 6.200822 4.667693 5.727450 3.114350 1.348655 7 N 7.487673 4.501062 5.766193 4.817841 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523124 9 N 9.328489 12.568883 13.216742 9.004155 10.430007 10 C 7.363528 5.129257 5.784044 4.237601 2.076915 11 C 6.297476 3.289578 5.639156 4.140350 1.342665 12 C 3.966706 2.904189 5.893055 2.414998 1.442322 13 C 3.993438 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753057 3.991194 5.464005 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300907 17 C 1.711941 6.242773 9.474707 4.991697 5.951222 18 C 2.538429 6.274705 8.761423 4.098530 5.466546 19 C 8.171746 11.458941 12.310107 7.975749 9.425716 20 C 3.975516 7.546842 9.489555 4.772253 6.241997 21 C 4.688369 8.631367 10.858370 6.109038 7.265584 22 C 6.059778 9.846209 11.670421 6.985903 8.199884 23 C 6.749153 10.108051 11.258211 6.768434 8.245694 24 C 6.283957 9.206188 9.946378 5.593801 7.362433 25 C 4.971843 7.897080 8.990175 4.460590 6.311601 26 C 5.203819 2.363852 3.615359 2.349414 2.870372 27 C 6.352173 3.613595 2.343332 2.640059 3.661715 28 C 7.502885 4.066654 1.343935 4.021204 4.603299 29 C 7.740382 3.611749 2.347312 4.930554 4.930355 30 C 6.833071 2.344152 3.602620 4.780941 4.369551 31 C 5.530500 1.355880 4.054957 3.669173 3.336048 32 H 8.282704 6.174918 6.167517 4.913652 3.115106 33 H 6.210105 2.658159 5.889375 4.680828 2.125935 34 H 4.140271 4.753596 5.716968 0.972490 3.449372 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132027 10.548226 6.048751 6.850922 37 H 4.410670 8.648158 11.383377 6.625738 7.509959 38 H 6.753321 10.704442 12.722729 8.012540 9.057648 39 H 7.106748 9.643721 9.790056 5.760541 7.680931 40 H 4.914955 7.284215 7.969033 3.583856 5.777682 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890161 43 H 7.268916 2.557516 4.499190 5.745016 5.021933 44 H 3.696890 2.323565 6.410417 3.345464 2.051494 45 H 3.624442 3.890423 6.706648 2.569673 2.057495 46 H 4.224060 4.805363 5.409998 2.566734 5.213229 47 H 3.538581 4.577028 6.401583 3.903020 5.931652 48 H 4.648405 3.725025 4.678876 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687459 0.000000 9 N 9.805661 12.011534 7.606902 0.000000 10 C 1.318912 1.355953 6.150977 10.861374 0.000000 11 C 2.201429 1.318532 5.760406 11.720740 2.082834 12 C 2.440057 3.587216 3.289161 9.910667 3.467768 13 C 3.199085 4.419369 2.954256 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715316 15 C 5.691609 6.888963 3.133182 10.287392 6.727064 16 C 4.971013 6.463241 1.301480 8.865701 6.188434 17 C 6.461725 8.097016 2.300805 7.744424 7.714493 18 C 5.739145 7.616698 1.376340 6.843815 7.043547 19 C 8.880919 11.094829 6.465147 1.159381 9.991059 20 C 6.218562 8.288062 2.455723 5.377841 7.513914 21 C 7.225882 9.252742 3.729501 4.819497 8.479108 22 C 7.968856 10.078031 4.867716 3.501293 9.177902 23 C 7.829002 10.035722 5.070848 2.586439 9.009761 24 C 6.910350 9.155438 4.228681 3.501696 8.107767 25 C 6.046777 8.245233 2.849258 4.820761 7.315574 26 C 3.623612 4.165872 4.410382 11.311540 4.260289 27 C 4.003148 4.542508 5.168119 11.526005 4.471481 28 C 4.966058 4.962064 6.510770 12.850477 5.126949 29 C 5.553773 5.069204 7.179010 13.910113 5.576074 30 C 5.283337 4.724761 6.658581 13.741115 5.402145 31 C 4.369158 4.260276 5.336465 12.503960 4.764648 32 H 2.094474 2.144663 6.881637 10.889342 1.077422 33 H 3.224400 2.146904 6.089153 12.468749 3.140440 34 H 3.495040 5.414603 1.963202 8.144246 4.741839 35 H 5.064010 5.867498 3.314919 10.914581 6.006623 36 H 7.349144 8.954188 3.340512 7.705569 8.580375 37 H 7.620790 9.509324 4.075694 5.620148 8.854006 38 H 8.837852 10.897251 5.825662 3.482906 10.014704 39 H 7.089076 9.347725 4.861877 3.484181 8.221071 40 H 5.505744 7.691309 2.492031 5.632210 6.768766 41 H 3.955914 4.916818 4.920312 10.751146 4.542627 42 H 6.465228 5.755106 8.247495 14.918038 6.342045 43 H 6.038577 5.194203 7.413560 14.630739 6.060891 44 H 3.283481 3.900036 3.763852 10.634503 4.106971 45 H 2.617360 4.195219 2.695287 8.931446 3.813702 46 H 5.622707 7.073836 2.924807 9.531979 6.710785 47 H 6.652380 7.841615 3.442804 10.485830 7.718586 48 H 5.881080 6.795666 4.132933 11.228232 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054476 4.644397 4.772414 3.903911 4.683088 18 C 6.703017 4.263464 4.238713 3.656581 4.326138 19 C 10.730450 8.836438 8.881915 8.881634 9.192090 20 C 7.544264 5.242706 5.250234 4.912800 5.438259 21 C 8.530564 6.309408 6.508916 6.131031 6.725372 22 C 9.484761 7.380775 7.568025 7.321329 7.829558 23 C 9.563914 7.548924 7.585638 7.508452 7.869277 24 C 8.698756 6.687551 6.542284 6.558380 6.808773 25 C 7.652979 5.487362 5.288077 5.200206 5.508581 26 C 3.288776 2.527655 1.516856 2.516161 3.004353 27 C 4.020728 3.635618 2.525752 3.555135 3.568257 28 C 4.601406 4.770870 3.793463 4.696252 4.572379 29 C 4.613949 5.106093 4.334196 5.072473 5.081261 30 C 3.982184 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119503 6.636150 7.564203 33 H 1.077247 2.824506 3.701119 4.708872 5.897300 34 H 4.702442 2.635691 1.919558 2.480671 3.010674 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919295 5.584667 5.822181 4.936931 5.688750 37 H 8.706226 6.488281 6.815120 6.306689 7.009526 38 H 10.310779 8.253299 8.534852 8.253690 8.805582 39 H 9.002570 7.132228 6.871189 7.025578 7.144440 40 H 7.110947 4.981140 4.553604 4.566512 4.736982 41 H 4.528522 3.894212 2.722211 3.780573 3.654792 42 H 5.437334 6.153093 5.413544 6.115784 6.037551 43 H 4.438197 5.042316 4.676273 5.095197 5.453678 44 H 2.639866 1.086321 2.183123 2.664023 4.134656 45 H 3.272776 1.087361 2.157213 2.846150 4.212737 46 H 6.182659 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818005 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188266 6.530936 10.535839 7.363985 28 C 6.071711 8.467164 7.875493 11.878819 8.740170 29 C 6.522820 8.911505 8.508112 12.900155 9.518451 30 C 5.828942 8.134681 7.910537 12.683254 9.047373 31 C 4.499867 6.781640 6.560178 11.427223 7.714895 32 H 7.058347 8.499313 7.730603 10.101936 8.036076 33 H 5.474575 7.183822 7.018314 11.441264 8.011380 34 H 2.471882 4.215834 3.205201 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803094 6.921673 42 H 7.580029 9.971267 9.580130 13.922528 10.586924 43 H 6.474262 8.683998 8.601408 13.555844 9.809055 44 H 3.044837 4.662680 4.599779 9.536084 5.744269 45 H 2.631269 3.929359 3.454793 7.854781 4.314316 46 H 2.745178 4.782779 4.140795 8.473190 5.014643 47 H 2.699151 4.526658 4.395808 9.381786 5.560730 48 H 3.427843 5.713709 5.375099 10.150640 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054208 9.000452 7.886277 6.675578 27 C 8.707184 9.619728 9.370675 8.140696 7.048275 28 C 10.084159 11.001231 10.734287 9.485973 8.414384 29 C 10.820545 11.834391 11.695283 10.506548 9.357652 30 C 10.279452 11.387146 11.408392 10.317636 9.086633 31 C 8.923398 10.050457 10.127076 9.085940 7.826834 32 H 8.961937 9.525567 9.241066 8.344344 7.703728 33 H 8.978488 10.028907 10.215445 9.381281 8.253505 34 H 5.150178 6.028428 5.845083 4.704535 3.519385 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088084 8.706859 7.420459 6.425484 42 H 11.895127 12.900319 12.735458 11.527315 10.398114 43 H 10.990083 12.147997 12.254046 11.213274 9.952431 44 H 6.707666 7.877606 8.207153 7.446414 6.198557 45 H 5.309626 6.355457 6.568354 5.797424 4.631595 46 H 6.363193 7.338797 7.212703 6.061488 4.841795 47 H 6.749455 7.894706 8.044351 7.084325 5.783778 48 H 7.780925 8.868494 8.852810 7.736623 6.467078 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140970 5.140133 5.716570 6.264155 6.259555 33 H 3.391188 4.303496 4.732754 4.444632 3.555359 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256936 9.529088 9.938329 9.113066 37 H 8.325890 9.154312 10.513626 11.135345 10.472025 38 H 10.034660 10.647009 12.029412 12.830492 12.335099 39 H 8.102676 8.174860 9.471869 10.586616 10.537738 40 H 5.847128 6.099549 7.447751 8.446305 8.271506 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196979 5.175518 5.236261 4.262823 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360045 3.611983 4.716918 5.485406 5.324398 47 H 3.996065 4.611342 5.522887 5.913111 5.448198 48 H 2.664159 3.039034 3.795496 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720947 0.000000 33 H 2.930128 4.152623 0.000000 34 H 4.416303 5.385347 5.244191 0.000000 35 H 2.803854 7.005388 4.399700 3.489749 0.000000 36 H 7.763246 9.346503 8.018284 5.252151 5.199634 37 H 9.097910 9.409843 9.050664 5.697521 6.828507 38 H 10.983878 10.346121 10.833156 7.058315 8.936544 39 H 9.378751 8.349657 9.753968 4.965074 8.038299 40 H 7.068456 7.169822 7.725704 2.692945 5.585119 41 H 3.358287 5.065739 5.002509 3.154101 4.414043 42 H 3.376724 6.948114 5.218362 6.904249 5.946839 43 H 2.129348 6.938547 3.783342 6.532513 4.530009 44 H 2.971427 5.153165 2.542293 3.533479 2.451456 45 H 4.131068 4.681264 3.705990 2.394665 3.255357 46 H 4.353229 7.438349 6.390431 2.554054 3.054014 47 H 4.500979 8.580173 6.691430 3.838813 2.508830 48 H 3.199623 7.596617 5.773575 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264146 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845174 10.139070 7.350628 5.424786 42 H 10.993526 12.213364 13.901189 11.568686 9.467835 43 H 9.609600 11.098053 13.062253 11.487153 9.183559 44 H 5.522789 6.718520 8.684809 7.984395 5.778428 45 H 4.826089 5.501528 7.205774 6.319713 4.273466 46 H 5.800389 6.802816 8.359023 6.286871 3.970161 47 H 5.429814 6.937259 8.818641 7.498673 5.131808 48 H 6.718286 8.072715 9.857304 7.990336 5.624783 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478133 7.181695 6.118548 1.767180 0.000000 46 H 3.372015 6.437114 6.187961 4.651480 4.331312 47 H 4.720723 6.816598 6.074779 4.767091 4.906075 48 H 3.316142 5.104179 4.705440 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972277240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573771131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000005 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3000 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1268 224. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000090 0.000005415 0.000002044 2 9 0.000002826 0.000004144 0.000001906 3 9 -0.000002521 -0.000002218 -0.000001194 4 8 -0.000001044 -0.000001252 -0.000000644 5 7 0.000004678 -0.000001096 0.000000024 6 7 0.000004353 -0.000003551 -0.000000749 7 7 0.000007008 -0.000002900 -0.000000246 8 7 -0.000001442 0.000001251 0.000000228 9 7 -0.000003605 -0.000007202 -0.000003227 10 6 0.000005989 -0.000004587 -0.000000856 11 6 0.000006063 -0.000000858 0.000000626 12 6 0.000003009 0.000000548 0.000000607 13 6 0.000000256 0.000000696 0.000000283 14 6 -0.000001106 0.000003040 0.000001029 15 6 -0.000003829 0.000003288 0.000000742 16 6 -0.000000789 0.000002980 0.000001043 17 6 -0.000000359 0.000003793 0.000001385 18 6 -0.000001020 0.000001597 0.000000425 19 6 -0.000003059 -0.000005778 -0.000002529 20 6 -0.000001581 -0.000000304 -0.000000291 21 6 -0.000000914 -0.000000113 -0.000000165 22 6 -0.000001411 -0.000001892 -0.000000904 23 6 -0.000002629 -0.000003886 -0.000001857 24 6 -0.000003313 -0.000004085 -0.000001973 25 6 -0.000002817 -0.000002289 -0.000001246 26 6 0.000000218 0.000000866 0.000000332 27 6 -0.000001186 -0.000000747 -0.000000414 28 6 -0.000001200 -0.000000676 -0.000000307 29 6 -0.000000006 0.000001106 0.000000370 30 6 0.000001341 0.000002720 0.000001207 31 6 0.000001384 0.000002560 0.000001216 32 1 0.000006337 -0.000006377 -0.000001599 33 1 0.000006581 0.000000855 0.000001210 34 1 -0.000001257 -0.000001137 -0.000000571 35 1 -0.000000091 0.000004568 0.000001719 36 1 0.000000055 0.000004575 0.000001756 37 1 0.000000087 0.000001389 0.000000543 38 1 -0.000000843 -0.000001755 -0.000000754 39 1 -0.000004287 -0.000005620 -0.000002692 40 1 -0.000003379 -0.000002428 -0.000001366 41 1 -0.000002165 -0.000002100 -0.000001100 42 1 -0.000000091 0.000001128 0.000000389 43 1 0.000002382 0.000004059 0.000001848 44 1 0.000003880 0.000002241 0.000001351 45 1 0.000002977 0.000000080 0.000000429 46 1 -0.000004803 0.000001713 0.000000015 47 1 -0.000004753 0.000004839 0.000001201 48 1 -0.000004015 0.000003400 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007202 RMS 0.000002681 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 0.000000028 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -5.46D-12 DEPred=-6.46D-12 R= 8.45D-01 Trust test= 8.45D-01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.71825370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 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 0.000158 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.148972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902447 8.102861 6.706417 2 9 0 -1.699270 11.030199 3.033325 3 9 0 2.320431 9.171559 -0.074991 4 8 0 1.177584 8.315594 4.491139 5 7 0 1.079841 11.286281 4.981157 6 7 0 2.365012 11.070271 5.328354 7 7 0 2.159984 13.023989 4.212444 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576366 4.014615 12.029194 10 6 0 2.968603 12.139593 4.846944 11 6 0 0.978610 12.447412 4.314616 12 6 0 0.046894 10.313637 5.240530 13 6 0 0.063549 9.133600 4.239015 14 6 0 -1.257827 8.318817 4.395546 15 6 0 -1.261726 7.089070 3.486856 16 6 0 -1.427505 7.895018 5.824001 17 6 0 -2.170449 7.374831 8.072028 18 6 0 -0.877062 7.027924 7.795429 19 6 0 2.820370 4.524964 11.313528 20 6 0 0.069203 6.385526 8.712605 21 6 0 -0.208793 6.272125 10.078869 22 6 0 0.686809 5.661124 10.934427 23 6 0 1.889665 5.153238 10.432872 24 6 0 2.180763 5.263847 9.070547 25 6 0 1.275260 5.874585 8.223256 26 6 0 0.192238 9.629926 2.811446 27 6 0 1.221019 9.172600 1.994429 28 6 0 1.316974 9.629086 0.693062 29 6 0 0.422669 10.534043 0.153058 30 6 0 -0.605850 11.000359 0.960020 31 6 0 -0.699046 10.542224 2.258829 32 1 0 4.029077 12.289089 4.964769 33 1 0 0.039473 12.822865 3.943782 34 1 0 0.993770 7.855462 5.327935 35 1 0 -2.085063 8.974376 4.124950 36 1 0 -2.727328 7.232069 8.981701 37 1 0 -1.126511 6.675021 10.482832 38 1 0 0.465377 5.580092 11.988531 39 1 0 3.109688 4.870411 8.684145 40 1 0 1.494093 5.955024 7.169076 41 1 0 1.937962 8.466333 2.381122 42 1 0 0.532955 10.865647 -0.868443 43 1 0 -1.330824 11.713264 0.596409 44 1 0 -0.907586 10.831376 5.208797 45 1 0 0.198783 9.920675 6.242960 46 1 0 -0.410928 6.452186 3.721428 47 1 0 -2.176951 6.517097 3.627395 48 1 0 -1.196986 7.386888 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647511 4.215518 4.784173 0.000000 5 N 5.382314 3.403393 5.619230 3.012417 0.000000 6 N 6.200863 4.667671 5.727410 3.114348 1.348655 7 N 7.487697 4.501040 5.766199 4.817859 2.185693 8 N 2.551119 5.225409 7.391482 2.794644 4.523118 9 N 9.328490 12.568867 13.216759 9.004157 10.429985 10 C 7.363564 5.129230 5.784012 4.237608 2.076915 11 C 6.297494 3.289565 5.639179 4.140371 1.342665 12 C 3.966732 2.904188 5.893053 2.415000 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753041 3.991195 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242777 9.474711 4.991706 5.951245 18 C 2.538429 6.274701 8.761429 4.098535 5.466553 19 C 8.171747 11.458927 12.310123 7.975751 9.425698 20 C 3.975516 7.546834 9.489565 4.772257 6.241994 21 C 4.688368 8.631366 10.858386 6.109053 7.265605 22 C 6.059777 9.846205 11.670439 6.985917 8.199896 23 C 6.749154 10.108038 11.258225 6.768437 8.245680 24 C 6.283959 9.206168 9.946385 5.593792 7.362395 25 C 4.971845 7.897061 8.990179 4.460579 6.311565 26 C 5.203825 2.363852 3.615359 2.349413 2.870366 27 C 6.352177 3.613594 2.343332 2.640059 3.661711 28 C 7.502887 4.066654 1.343935 4.021204 4.603291 29 C 7.740385 3.611749 2.347312 4.930554 4.930343 30 C 6.833076 2.344152 3.602621 4.780941 4.369536 31 C 5.530507 1.355880 4.054957 3.669173 3.336035 32 H 8.282745 6.174888 6.167466 4.913655 3.115106 33 H 6.210111 2.658159 5.889426 4.680854 2.125935 34 H 4.140281 4.753595 5.716970 0.972490 3.449375 35 H 2.844579 2.359426 6.089890 3.348575 4.011810 36 H 2.442511 7.132032 10.548230 6.048761 6.850951 37 H 4.410667 8.648167 11.383397 6.625762 7.510003 38 H 6.753319 10.704442 12.722752 8.012558 9.057673 39 H 7.106751 9.643694 9.790059 5.760522 7.680872 40 H 4.914959 7.284189 7.969030 3.583827 5.777621 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890148 43 H 7.268921 2.557516 4.499190 5.745015 5.021916 44 H 3.696908 2.323569 6.410421 3.345464 2.051493 45 H 3.624482 3.890425 6.706643 2.569672 2.057496 46 H 4.224045 4.805363 5.410000 2.566732 5.213232 47 H 3.538555 4.577029 6.401584 3.903018 5.931652 48 H 4.648390 3.725026 4.678877 3.271170 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849095 6.687455 0.000000 9 N 9.805658 12.011516 7.606904 0.000000 10 C 1.318912 1.355953 6.150980 10.861370 0.000000 11 C 2.201430 1.318532 5.760397 11.720713 2.082834 12 C 2.440058 3.587216 3.289148 9.910641 3.467768 13 C 3.199075 4.419374 2.954252 9.961465 4.224323 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691600 6.888966 3.133195 10.287417 6.727059 16 C 4.971024 6.463245 1.301480 8.865702 6.188443 17 C 6.461768 8.097038 2.300805 7.744424 7.714531 18 C 5.739170 7.616706 1.376340 6.843816 7.043569 19 C 8.880918 11.094815 6.465149 1.159381 9.991059 20 C 6.218579 8.288063 2.455724 5.377842 7.513930 21 C 7.225931 9.252768 3.729503 4.819497 8.479155 22 C 7.968896 10.078049 4.867718 3.501292 9.177941 23 C 7.829007 10.035712 5.070850 2.586439 9.009765 24 C 6.910320 9.155403 4.228682 3.501697 8.107738 25 C 6.046749 8.245200 2.849258 4.820761 7.315547 26 C 3.623585 4.165871 4.410380 11.311539 4.260268 27 C 4.003115 4.542515 5.168121 11.526013 4.471458 28 C 4.966017 4.962065 6.510772 12.850487 5.126915 29 C 5.553731 5.069192 7.179011 13.910117 5.576032 30 C 5.283298 4.724741 6.658579 13.741112 5.402105 31 C 4.369126 4.260261 5.336461 12.503954 4.764617 32 H 2.094475 2.144663 6.881644 10.889351 1.077422 33 H 3.224400 2.146904 6.089138 12.468711 3.140440 34 H 3.495040 5.414614 1.963203 8.144248 4.741846 35 H 5.064003 5.867490 3.314918 10.914581 6.006614 36 H 7.349195 8.954215 3.340512 7.705569 8.580422 37 H 7.620866 9.509375 4.075697 5.620147 8.854081 38 H 8.837909 10.897284 5.825664 3.482905 10.014762 39 H 7.089015 9.347667 4.861877 3.484182 8.221012 40 H 5.505680 7.691251 2.492031 5.632210 6.768706 41 H 3.955887 4.916835 4.920317 10.751160 4.542614 42 H 6.465183 5.755092 8.247497 14.918044 6.342000 43 H 6.038539 5.194175 7.413557 14.630731 6.060848 44 H 3.283483 3.900032 3.763830 10.634467 4.106971 45 H 2.617369 4.195218 2.695273 8.931412 3.813707 46 H 5.622701 7.073845 2.924822 9.532012 6.710784 47 H 6.652374 7.841616 3.442818 10.485862 7.718581 48 H 5.881063 6.795666 4.132944 11.228258 6.762004 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438662 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866526 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054488 4.644413 4.772422 3.903910 4.683080 18 C 6.703016 4.263462 4.238715 3.656583 4.326143 19 C 10.730425 8.836413 8.881910 8.881638 9.192113 20 C 7.544255 5.242695 5.250233 4.912802 5.438271 21 C 8.530574 6.309415 6.508925 6.131035 6.725377 22 C 9.484764 7.380774 7.568031 7.321333 7.829568 23 C 9.563893 7.548903 7.585634 7.508456 7.869298 24 C 8.698716 6.687511 6.542269 6.558383 6.808802 25 C 7.652942 5.487323 5.288062 5.200209 5.508608 26 C 3.288788 2.527654 1.516856 2.516161 3.004354 27 C 4.020749 3.635617 2.525752 3.555135 3.568258 28 C 4.601425 4.770868 3.793463 4.696253 4.572380 29 C 4.613959 5.106091 4.334196 5.072474 5.081264 30 C 3.982184 4.384111 3.832061 4.406651 4.702474 31 C 3.266577 3.082081 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119496 6.636146 7.564194 33 H 1.077247 2.824506 3.701137 4.708877 5.897314 34 H 4.702452 2.635686 1.919557 2.480673 3.010680 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919309 5.584687 5.822190 4.936930 5.688740 37 H 8.706257 6.488307 6.815139 6.306692 7.009523 38 H 10.310793 8.253307 8.534863 8.253694 8.805588 39 H 9.002512 7.132173 6.871167 7.025581 7.144475 40 H 7.110891 4.981082 4.553577 4.566515 4.737019 41 H 4.528548 3.894212 2.722211 3.780572 3.654792 42 H 5.437343 6.153091 5.413544 6.115785 6.037553 43 H 4.438190 5.042314 4.676272 5.095198 5.453681 44 H 2.639860 1.086321 2.183122 2.664019 4.134653 45 H 3.272772 1.087361 2.157213 2.846156 4.212741 46 H 6.182671 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818013 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723102 10.259294 6.735350 27 C 4.828304 7.188272 6.530941 10.535846 7.363990 28 C 6.071712 8.467168 7.875497 11.878828 8.740176 29 C 6.522821 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683250 9.047372 31 C 4.499867 6.781644 6.560178 11.427217 7.714892 32 H 7.058359 8.499360 7.730633 10.101947 8.036102 33 H 5.474570 7.183818 7.018301 11.441228 8.011359 34 H 2.471886 4.215844 3.205208 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103297 6.269617 9.803107 6.921682 42 H 7.580030 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684000 8.601407 13.555837 9.809052 44 H 3.044830 4.662685 4.599766 9.536049 5.744247 45 H 2.631279 3.929387 3.454795 7.854749 4.314304 46 H 2.745179 4.782773 4.140802 8.473220 5.014660 47 H 2.699150 4.526645 4.395812 9.381815 5.560744 48 H 3.427842 5.713702 5.375104 10.150663 6.475183 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054215 9.000451 7.886268 6.675568 27 C 8.707198 9.619741 9.370682 8.140695 7.048272 28 C 10.084172 11.001245 10.734295 9.485974 8.414383 29 C 10.820555 11.834401 11.695286 10.506545 9.357648 30 C 10.279458 11.387150 11.408389 10.317627 9.086624 31 C 8.923403 10.050459 10.127071 9.085927 7.826821 32 H 8.961999 9.525623 9.241082 8.344321 7.703708 33 H 8.978481 10.028893 10.215414 9.381236 8.253464 34 H 5.150192 6.028440 5.845085 4.704526 3.519374 35 H 6.802330 8.064111 8.377914 7.511606 6.139755 36 H 2.910032 4.235250 5.267263 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287244 9.088102 8.706871 7.420463 6.425486 42 H 11.895137 12.900329 12.735463 11.527314 10.398111 43 H 10.990087 12.147999 12.254041 11.213262 9.952420 44 H 6.707659 7.877592 8.207121 7.446368 6.198513 45 H 5.309636 6.355455 6.568326 5.797374 4.631546 46 H 6.363202 7.338813 7.212730 6.061525 4.841830 47 H 6.749457 7.894715 8.044376 7.084364 5.783815 48 H 7.780931 8.868505 8.852831 7.736651 6.467103 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140942 5.140098 5.716520 6.264099 6.259503 33 H 3.391222 4.303541 4.732803 4.444675 3.555391 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235028 8.256942 9.529093 9.938333 9.113070 37 H 8.325907 9.154332 10.513645 11.135360 10.472038 38 H 10.034672 10.647027 12.029430 12.830506 12.335107 39 H 8.102660 8.174852 9.471865 10.586608 10.537722 40 H 5.847108 6.099537 7.447742 8.446294 8.271490 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175522 5.236266 4.262828 45 H 3.443815 4.433351 5.668928 6.124806 5.451844 46 H 3.360045 3.611984 4.716920 5.485408 5.324401 47 H 3.996065 4.611342 5.522889 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720909 0.000000 33 H 2.930154 4.152623 0.000000 34 H 4.416303 5.385353 5.244203 0.000000 35 H 2.803854 7.005379 4.399698 3.489750 0.000000 36 H 7.763251 9.346561 8.018280 5.252161 5.199632 37 H 9.097924 9.409935 9.050673 5.697543 6.828508 38 H 10.983885 10.346199 10.833149 7.058331 8.936544 39 H 9.378732 8.349599 9.753911 4.965056 8.038298 40 H 7.068436 7.169762 7.725651 2.692914 5.585119 41 H 3.358287 5.065714 5.002553 3.154104 4.414042 42 H 3.376724 6.948052 5.218404 6.904251 5.946840 43 H 2.129348 6.938494 3.783364 6.532513 4.530010 44 H 2.971432 5.153166 2.542284 3.533471 2.451454 45 H 4.131067 4.681272 3.705982 2.394657 3.255365 46 H 4.353231 7.438345 6.390450 2.554061 3.054014 47 H 4.500981 8.580166 6.691439 3.838819 2.508830 48 H 3.199625 7.596598 5.773596 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176551 8.845196 10.139092 7.350626 5.424776 42 H 10.993529 12.213379 13.901203 11.568680 9.467826 43 H 9.609603 11.098063 13.062258 11.487135 9.183543 44 H 5.522797 6.718532 8.684803 7.984338 5.778371 45 H 4.826120 5.501563 7.205784 6.319646 4.273396 46 H 5.800380 6.802816 8.359034 6.286916 3.970209 47 H 5.429797 6.937246 8.818643 7.498723 5.131861 48 H 6.718276 8.072713 9.857311 7.990371 5.624817 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245733 4.714974 0.000000 45 H 4.478129 7.181692 6.118547 1.767179 0.000000 46 H 3.372015 6.437117 6.187964 4.651478 4.331315 47 H 4.720723 6.816601 6.074781 4.767088 4.906082 48 H 3.316141 5.104182 4.705443 4.427652 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973234679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574728538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000009 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3443 3302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2894. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 1381. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 0.000005384 0.000002068 2 9 0.000002802 0.000004118 0.000001940 3 9 -0.000002502 -0.000002227 -0.000001199 4 8 -0.000000988 -0.000001256 -0.000000567 5 7 0.000004269 -0.000001320 0.000000267 6 7 0.000004314 -0.000003552 -0.000000761 7 7 0.000007225 -0.000002968 -0.000000108 8 7 -0.000001356 0.000001120 0.000000248 9 7 -0.000003576 -0.000007225 -0.000003240 10 6 0.000005985 -0.000004245 -0.000000999 11 6 0.000006279 -0.000001023 0.000000375 12 6 0.000003063 0.000000603 0.000000603 13 6 0.000000241 0.000000918 0.000000275 14 6 -0.000001011 0.000003079 0.000001015 15 6 -0.000003862 0.000003247 0.000000707 16 6 -0.000001041 0.000003105 0.000000928 17 6 -0.000000174 0.000003823 0.000001411 18 6 -0.000001190 0.000001542 0.000000649 19 6 -0.000002937 -0.000005885 -0.000002357 20 6 -0.000001627 -0.000000262 -0.000000338 21 6 -0.000000845 -0.000000104 -0.000000221 22 6 -0.000001561 -0.000001790 -0.000000844 23 6 -0.000002744 -0.000003823 -0.000001841 24 6 -0.000003319 -0.000004084 -0.000002208 25 6 -0.000002902 -0.000002275 -0.000001250 26 6 0.000000072 0.000000930 0.000000325 27 6 -0.000001248 -0.000000730 -0.000000336 28 6 -0.000001261 -0.000000566 -0.000000484 29 6 -0.000000015 0.000001085 0.000000415 30 6 0.000001335 0.000002662 0.000001320 31 6 0.000001597 0.000002442 0.000001113 32 1 0.000006259 -0.000006400 -0.000001556 33 1 0.000006552 0.000000884 0.000001169 34 1 -0.000001257 -0.000001137 -0.000000614 35 1 -0.000000077 0.000004538 0.000001728 36 1 0.000000102 0.000004573 0.000001709 37 1 0.000000116 0.000001430 0.000000548 38 1 -0.000000801 -0.000001738 -0.000000762 39 1 -0.000004247 -0.000005684 -0.000002694 40 1 -0.000003382 -0.000002467 -0.000001370 41 1 -0.000002113 -0.000002120 -0.000001068 42 1 -0.000000081 0.000001111 0.000000415 43 1 0.000002371 0.000004061 0.000001832 44 1 0.000003945 0.000002239 0.000001386 45 1 0.000002979 0.000000043 0.000000379 46 1 -0.000004804 0.000001714 0.000000011 47 1 -0.000004744 0.000004849 0.000001209 48 1 -0.000004003 0.000003380 0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007225 RMS 0.000002683 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 0.000000065 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= -2.09D-11 DEPred=-1.15D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-8.89144375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30609 0.69391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 0.00000 2.56224 R4 2.53967 0.00000 -0.00000 0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 0.00000 -0.00000 0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 -0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 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0.00000 0.00000 -3.14062 D97 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D98 -3.13371 0.00000 0.00000 -0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 -0.00000 0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 -0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 -0.00000 0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 -0.00000 0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 -0.00000 0.00000 -0.00000 0.00439 D116 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12256 0.00000 -0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01619 0.00000 -0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.077626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902438 8.102881 6.706425 2 9 0 -1.699280 11.030190 3.033312 3 9 0 2.320443 9.171562 -0.074982 4 8 0 1.177586 8.315609 4.491148 5 7 0 1.079829 11.286291 4.981161 6 7 0 2.364994 11.070290 5.328386 7 7 0 2.159981 13.023992 4.212446 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576363 4.014587 12.029178 10 6 0 2.968590 12.139608 4.846974 11 6 0 0.978607 12.447412 4.314602 12 6 0 0.046880 10.313646 5.240528 13 6 0 0.063547 9.133607 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261714 7.089065 3.486860 16 6 0 -1.427503 7.895021 5.824001 17 6 0 -2.170441 7.374850 8.072035 18 6 0 -0.877057 7.027931 7.795431 19 6 0 2.820369 4.524942 11.313515 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208776 6.272148 10.078872 22 6 0 0.686825 5.661140 10.934427 23 6 0 1.889664 5.153224 10.432863 24 6 0 2.180749 5.263811 9.070533 25 6 0 1.275247 5.874556 8.223246 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221024 9.172605 1.994434 28 6 0 1.316980 9.629085 0.693065 29 6 0 0.422670 10.534034 0.153054 30 6 0 -0.605853 11.000347 0.960011 31 6 0 -0.699051 10.542217 2.258822 32 1 0 4.029062 12.289109 4.964819 33 1 0 0.039476 12.822856 3.943744 34 1 0 0.993770 7.855473 5.327941 35 1 0 -2.085064 8.974369 4.124945 36 1 0 -2.727316 7.232096 8.981712 37 1 0 -1.126481 6.675068 10.482842 38 1 0 0.465404 5.580125 11.988534 39 1 0 3.109662 4.870353 8.684125 40 1 0 1.494069 5.954979 7.169062 41 1 0 1.937970 8.466344 2.381133 42 1 0 0.532958 10.865634 -0.868448 43 1 0 -1.330832 11.713246 0.596394 44 1 0 -0.907600 10.831384 5.208784 45 1 0 0.198762 9.920688 6.242959 46 1 0 -0.410912 6.452188 3.721437 47 1 0 -2.176935 6.517087 3.627398 48 1 0 -1.196972 7.386880 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848555 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647505 4.215518 4.784174 0.000000 5 N 5.382294 3.403403 5.619233 3.012411 0.000000 6 N 6.200835 4.667687 5.727438 3.114350 1.348655 7 N 7.487680 4.501055 5.766195 4.817847 2.185693 8 N 2.551119 5.225414 7.391479 2.794644 4.523122 9 N 9.328490 12.568878 13.216747 9.004156 10.430000 10 C 7.363539 5.129249 5.784034 4.237603 2.076915 11 C 6.297482 3.289574 5.639163 4.140357 1.342665 12 C 3.966714 2.904189 5.893054 2.414999 1.442322 13 C 3.993441 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753052 3.991194 5.464005 2.909156 5.033137 16 C 1.731274 4.206078 7.104552 2.956330 4.300908 17 C 1.711941 6.242774 9.474708 4.991700 5.951229 18 C 2.538429 6.274703 8.761425 4.098532 5.466548 19 C 8.171747 11.458937 12.310112 7.975750 9.425711 20 C 3.975516 7.546839 9.489558 4.772254 6.241996 21 C 4.688369 8.631366 10.858375 6.109042 7.265590 22 C 6.059778 9.846208 11.670427 6.985907 8.199887 23 C 6.749153 10.108047 11.258215 6.768435 8.245690 24 C 6.283957 9.206182 9.946380 5.593798 7.362422 25 C 4.971844 7.897074 8.990176 4.460587 6.311591 26 C 5.203821 2.363852 3.615359 2.349413 2.870370 27 C 6.352174 3.613594 2.343332 2.640059 3.661713 28 C 7.502885 4.066654 1.343935 4.021204 4.603297 29 C 7.740383 3.611749 2.347312 4.930554 4.930351 30 C 6.833073 2.344152 3.602621 4.780941 4.369546 31 C 5.530502 1.355880 4.054957 3.669173 3.336044 32 H 8.282717 6.174909 6.167502 4.913653 3.115106 33 H 6.210107 2.658159 5.889390 4.680836 2.125935 34 H 4.140274 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132029 10.548227 6.048754 6.850931 37 H 4.410669 8.648160 11.383383 6.625745 7.509972 38 H 6.753321 10.704441 12.722736 8.012545 9.057656 39 H 7.106749 9.643713 9.790057 5.760535 7.680913 40 H 4.914956 7.284207 7.969032 3.583847 5.777664 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890157 43 H 7.268917 2.557516 4.499190 5.745015 5.021928 44 H 3.696896 2.323566 6.410418 3.345464 2.051494 45 H 3.624454 3.890424 6.706646 2.569673 2.057495 46 H 4.224056 4.805363 5.409999 2.566733 5.213230 47 H 3.538573 4.577028 6.401583 3.903019 5.931652 48 H 4.648400 3.725025 4.678877 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687458 0.000000 9 N 9.805660 12.011528 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861373 0.000000 11 C 2.201429 1.318532 5.760403 11.720732 2.082834 12 C 2.440057 3.587216 3.289157 9.910659 3.467768 13 C 3.199082 4.419371 2.954254 9.961469 4.224327 14 C 4.643880 5.818385 2.463369 10.008402 5.715315 15 C 5.691606 6.888964 3.133186 10.287400 6.727063 16 C 4.971017 6.463242 1.301480 8.865701 6.188437 17 C 6.461738 8.097023 2.300805 7.744424 7.714505 18 C 5.739153 7.616701 1.376340 6.843816 7.043554 19 C 8.880919 11.094825 6.465148 1.159381 9.991059 20 C 6.218567 8.288062 2.455724 5.377841 7.513919 21 C 7.225896 9.252749 3.729502 4.819497 8.479122 22 C 7.968868 10.078036 4.867717 3.501293 9.177913 23 C 7.829004 10.035719 5.070849 2.586439 9.009762 24 C 6.910341 9.155427 4.228682 3.501696 8.107758 25 C 6.046769 8.245223 2.849258 4.820761 7.315566 26 C 3.623604 4.165872 4.410381 11.311540 4.260283 27 C 4.003138 4.542510 5.168119 11.526008 4.471474 28 C 4.966045 4.962065 6.510770 12.850481 5.126939 29 C 5.553760 5.069201 7.179011 13.910114 5.576061 30 C 5.283325 4.724755 6.658580 13.741114 5.402133 31 C 4.369148 4.260272 5.336464 12.503958 4.764639 32 H 2.094474 2.144663 6.881639 10.889344 1.077422 33 H 3.224400 2.146904 6.089148 12.468737 3.140440 34 H 3.495040 5.414607 1.963202 8.144247 4.741842 35 H 5.064008 5.867496 3.314919 10.914582 6.006621 36 H 7.349159 8.954196 3.340512 7.705569 8.580390 37 H 7.620813 9.509339 4.075695 5.620148 8.854028 38 H 8.837869 10.897261 5.825662 3.482906 10.014721 39 H 7.089058 9.347708 4.861877 3.484181 8.221053 40 H 5.505725 7.691291 2.492031 5.632210 6.768748 41 H 3.955906 4.916823 4.920314 10.751151 4.542623 42 H 6.465214 5.755102 8.247496 14.918040 6.342032 43 H 6.038565 5.194195 7.413559 14.630737 6.060878 44 H 3.283482 3.900035 3.763845 10.634492 4.106971 45 H 2.617363 4.195218 2.695283 8.931436 3.813703 46 H 5.622705 7.073839 2.924812 9.531990 6.710785 47 H 6.652378 7.841615 3.442808 10.485840 7.718585 48 H 5.881075 6.795666 4.132936 11.228241 6.762013 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054480 4.644402 4.772417 3.903910 4.683086 18 C 6.703016 4.263463 4.238714 3.656582 4.326140 19 C 10.730442 8.836431 8.881914 8.881635 9.192097 20 C 7.544261 5.242703 5.250234 4.912800 5.438263 21 C 8.530567 6.309409 6.508919 6.131032 6.725374 22 C 9.484762 7.380775 7.568027 7.321330 7.829561 23 C 9.563907 7.548918 7.585637 7.508453 7.869284 24 C 8.698744 6.687539 6.542279 6.558381 6.808782 25 C 7.652968 5.487350 5.288073 5.200207 5.508589 26 C 3.288780 2.527655 1.516856 2.516161 3.004353 27 C 4.020734 3.635617 2.525752 3.555135 3.568257 28 C 4.601412 4.770869 3.793463 4.696252 4.572379 29 C 4.613952 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119501 6.636149 7.564201 33 H 1.077247 2.824506 3.701125 4.708873 5.897304 34 H 4.702445 2.635689 1.919557 2.480672 3.010676 35 H 4.635092 2.753793 2.157521 1.089632 2.153933 36 H 7.919299 5.584673 5.822184 4.936931 5.688747 37 H 8.706235 6.488288 6.815126 6.306690 7.009525 38 H 10.310783 8.253301 8.534855 8.253692 8.805584 39 H 9.002552 7.132211 6.871182 7.025579 7.144451 40 H 7.110930 4.981123 4.553596 4.566513 4.736993 41 H 4.528530 3.894212 2.722211 3.780573 3.654792 42 H 5.437337 6.153093 5.413544 6.115784 6.037552 43 H 4.438195 5.042316 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846151 4.212738 46 H 6.182663 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818008 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964651 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192045 5.723101 10.259295 6.735349 27 C 4.828303 7.188268 6.530937 10.535841 7.363986 28 C 6.071711 8.467165 7.875494 11.878822 8.740172 29 C 6.522820 8.911506 8.508112 12.900156 9.518452 30 C 5.828942 8.134682 7.910537 12.683253 9.047373 31 C 4.499866 6.781641 6.560178 11.427221 7.714894 32 H 7.058351 8.499327 7.730612 10.101939 8.036083 33 H 5.474573 7.183821 7.018310 11.441253 8.011374 34 H 2.471883 4.215837 3.205203 7.089146 3.804142 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580455 2.144324 41 H 4.848316 7.103293 6.269612 9.803098 6.921676 42 H 7.580029 9.971268 9.580131 13.922530 10.586925 43 H 6.474262 8.683999 8.601408 13.555842 9.809054 44 H 3.044835 4.662682 4.599775 9.536074 5.744262 45 H 2.631272 3.929368 3.454794 7.854771 4.314312 46 H 2.745178 4.782777 4.140797 8.473199 5.014649 47 H 2.699151 4.526654 4.395809 9.381795 5.560734 48 H 3.427843 5.713707 5.375101 10.150647 6.475175 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015671 9.054210 9.000452 7.886274 6.675575 27 C 8.707188 9.619732 9.370677 8.140696 7.048274 28 C 10.084163 11.001235 10.734289 9.485973 8.414384 29 C 10.820548 11.834394 11.695284 10.506547 9.357650 30 C 10.279453 11.387147 11.408391 10.317633 9.086630 31 C 8.923399 10.050457 10.127075 9.085936 7.826830 32 H 8.961955 9.525584 9.241071 8.344337 7.703722 33 H 8.978486 10.028902 10.215435 9.381267 8.253492 34 H 5.150182 6.028432 5.845083 4.704532 3.519382 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910035 4.235252 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287232 9.088090 8.706863 7.420461 6.425485 42 H 11.895130 12.900322 12.735459 11.527315 10.398113 43 H 10.990084 12.147998 12.254044 11.213271 9.952427 44 H 6.707663 7.877601 8.207143 7.446400 6.198544 45 H 5.309629 6.355456 6.568345 5.797409 4.631580 46 H 6.363196 7.338802 7.212711 6.061500 4.841805 47 H 6.749456 7.894709 8.044359 7.084337 5.783790 48 H 7.780927 8.868497 8.852817 7.736632 6.467086 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140962 5.140123 5.716555 6.264138 6.259539 33 H 3.391199 4.303510 4.732769 4.444645 3.555369 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235024 8.256938 9.529090 9.938330 9.113067 37 H 8.325895 9.154318 10.513631 11.135349 10.472029 38 H 10.034664 10.647015 12.029417 12.830496 12.335101 39 H 8.102671 8.174858 9.471868 10.586614 10.537733 40 H 5.847122 6.099545 7.447749 8.446302 8.271501 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720935 0.000000 33 H 2.930136 4.152623 0.000000 34 H 4.416303 5.385349 5.244194 0.000000 35 H 2.803854 7.005386 4.399700 3.489749 0.000000 36 H 7.763247 9.346521 8.018282 5.252154 5.199633 37 H 9.097914 9.409870 9.050666 5.697527 6.828508 38 H 10.983880 10.346144 10.833153 7.058320 8.936544 39 H 9.378745 8.349640 9.753951 4.965069 8.038299 40 H 7.068450 7.169804 7.725688 2.692936 5.585119 41 H 3.358287 5.065732 5.002523 3.154102 4.414043 42 H 3.376724 6.948095 5.218375 6.904250 5.946840 43 H 2.129348 6.938531 3.783349 6.532513 4.530009 44 H 2.971428 5.153165 2.542290 3.533476 2.451456 45 H 4.131067 4.681267 3.705987 2.394663 3.255360 46 H 4.353230 7.438348 6.390437 2.554056 3.054014 47 H 4.500980 8.580171 6.691433 3.838815 2.508830 48 H 3.199623 7.596612 5.773581 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264143 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768314 4.285667 4.942264 2.466165 0.000000 41 H 8.176546 8.845180 10.139077 7.350628 5.424783 42 H 10.993527 12.213368 13.901193 11.568684 9.467832 43 H 9.609600 11.098056 13.062254 11.487148 9.183554 44 H 5.522791 6.718523 8.684807 7.984377 5.778411 45 H 4.826098 5.501538 7.205776 6.319692 4.273445 46 H 5.800386 6.802816 8.359027 6.286885 3.970175 47 H 5.429809 6.937255 8.818642 7.498688 5.131824 48 H 6.718283 8.072715 9.857306 7.990347 5.624794 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187962 4.651480 4.331313 47 H 4.720723 6.816599 6.074779 4.767090 4.906077 48 H 3.316142 5.104180 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972513536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574007421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000006 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3429. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1709 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2723 401. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000029 0.000005420 0.000002056 2 9 0.000002769 0.000004159 0.000001957 3 9 -0.000002594 -0.000002191 -0.000001135 4 8 -0.000000998 -0.000001264 -0.000000615 5 7 0.000004637 -0.000001189 0.000000146 6 7 0.000004468 -0.000003537 -0.000000776 7 7 0.000007042 -0.000002884 -0.000000163 8 7 -0.000001430 0.000001193 0.000000313 9 7 -0.000003587 -0.000007210 -0.000003224 10 6 0.000005921 -0.000004614 -0.000000884 11 6 0.000006113 -0.000000789 0.000000445 12 6 0.000002963 0.000000542 0.000000617 13 6 0.000000277 0.000000691 0.000000384 14 6 -0.000001078 0.000003044 0.000001006 15 6 -0.000003831 0.000003267 0.000000736 16 6 -0.000000789 0.000002979 0.000001102 17 6 -0.000000299 0.000003796 0.000001401 18 6 -0.000001022 0.000001615 0.000000341 19 6 -0.000003096 -0.000005768 -0.000002535 20 6 -0.000001585 -0.000000298 -0.000000315 21 6 -0.000000909 -0.000000113 -0.000000174 22 6 -0.000001411 -0.000001893 -0.000000888 23 6 -0.000002619 -0.000003881 -0.000001867 24 6 -0.000003342 -0.000004068 -0.000001998 25 6 -0.000002818 -0.000002295 -0.000001232 26 6 0.000000246 0.000000815 0.000000385 27 6 -0.000001091 -0.000000780 -0.000000529 28 6 -0.000001218 -0.000000631 -0.000000395 29 6 0.000000031 0.000001051 0.000000423 30 6 0.000001398 0.000002715 0.000001113 31 6 0.000001323 0.000002650 0.000001151 32 1 0.000006300 -0.000006384 -0.000001597 33 1 0.000006549 0.000000876 0.000001200 34 1 -0.000001279 -0.000001116 -0.000000600 35 1 -0.000000112 0.000004591 0.000001703 36 1 0.000000061 0.000004569 0.000001745 37 1 0.000000084 0.000001392 0.000000546 38 1 -0.000000840 -0.000001759 -0.000000756 39 1 -0.000004280 -0.000005621 -0.000002686 40 1 -0.000003382 -0.000002430 -0.000001352 41 1 -0.000002168 -0.000002101 -0.000001077 42 1 -0.000000095 0.000001119 0.000000425 43 1 0.000002377 0.000004061 0.000001859 44 1 0.000003867 0.000002253 0.000001355 45 1 0.000002981 0.000000048 0.000000425 46 1 -0.000004802 0.000001719 0.000000018 47 1 -0.000004754 0.000004848 0.000001207 48 1 -0.000004010 0.000003402 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007210 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000028 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= 1.14D-11 DEPred=-3.08D-11 R=-3.69D-01 Trust test=-3.69D-01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.48155795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72349 0.27651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 0.00000 -0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 -0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 -0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 -0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 -0.00000 0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 0.00000 1.89598 A20 1.89853 -0.00000 -0.00000 0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 -0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86726 0.00000 -0.00000 0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 -0.00000 0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 -0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 -0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 0.00000 1.89708 A38 1.89417 0.00000 -0.00000 0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 0.00000 0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 -0.00000 0.00000 2.14659 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 -0.00000 0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 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2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 -0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 0.00000 2.09980 A77 2.12069 -0.00000 -0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 -0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 -0.00000 0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 -0.00000 0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D2 3.13298 -0.00000 -0.00000 -0.00000 -0.00000 3.13298 D3 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D4 -3.12076 0.00000 -0.00000 -0.00000 -0.00000 -3.12076 D5 1.24163 0.00000 -0.00000 0.00000 -0.00000 1.24163 D6 -0.85335 -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 0.000007 0.000004 NO Predicted change in Energy=-3.700452D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102875 6.706423 2 9 0 -1.699277 11.030193 3.033315 3 9 0 2.320439 9.171560 -0.074985 4 8 0 1.177585 8.315605 4.491145 5 7 0 1.079833 11.286288 4.981160 6 7 0 2.364999 11.070285 5.328378 7 7 0 2.159983 13.023990 4.212445 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576364 4.014595 12.029182 10 6 0 2.968594 12.139604 4.846966 11 6 0 0.978608 12.447411 4.314605 12 6 0 0.046884 10.313644 5.240528 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261717 7.089067 3.486859 16 6 0 -1.427504 7.895020 5.824002 17 6 0 -2.170443 7.374844 8.072033 18 6 0 -0.877059 7.027929 7.795431 19 6 0 2.820369 4.524948 11.313519 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208782 6.272140 10.078871 22 6 0 0.686820 5.661134 10.934427 23 6 0 1.889665 5.153228 10.432866 24 6 0 2.180754 5.263822 9.070537 25 6 0 1.275251 5.874566 8.223249 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172604 1.994432 28 6 0 1.316978 9.629085 0.693064 29 6 0 0.422670 10.534037 0.153055 30 6 0 -0.605853 11.000350 0.960013 31 6 0 -0.699050 10.542219 2.258824 32 1 0 4.029067 12.289103 4.964806 33 1 0 0.039476 12.822858 3.943753 34 1 0 0.993770 7.855470 5.327940 35 1 0 -2.085064 8.974371 4.124947 36 1 0 -2.727320 7.232088 8.981709 37 1 0 -1.126491 6.675052 10.482839 38 1 0 0.465395 5.580114 11.988533 39 1 0 3.109670 4.870372 8.684131 40 1 0 1.494077 5.954994 7.169067 41 1 0 1.937967 8.466341 2.381130 42 1 0 0.532957 10.865637 -0.868447 43 1 0 -1.330830 11.713251 0.596398 44 1 0 -0.907596 10.831382 5.208787 45 1 0 0.198768 9.920685 6.242959 46 1 0 -0.410917 6.452187 3.721434 47 1 0 -2.176940 6.517090 3.627398 48 1 0 -1.196976 7.386882 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382300 3.403401 5.619233 3.012413 0.000000 6 N 6.200843 4.667683 5.727431 3.114349 1.348655 7 N 7.487685 4.501052 5.766196 4.817849 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523121 9 N 9.328490 12.568875 13.216751 9.004156 10.429996 10 C 7.363546 5.129245 5.784028 4.237604 2.076915 11 C 6.297486 3.289572 5.639167 4.140360 1.342665 12 C 3.966719 2.904188 5.893054 2.414999 1.442322 13 C 3.993443 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753049 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956330 4.300909 17 C 1.711941 6.242775 9.474709 4.991702 5.951234 18 C 2.538429 6.274703 8.761426 4.098533 5.466550 19 C 8.171747 11.458934 12.310116 7.975751 9.425707 20 C 3.975516 7.546838 9.489560 4.772255 6.241996 21 C 4.688368 8.631367 10.858378 6.109046 7.265595 22 C 6.059778 9.846208 11.670430 6.985910 8.199891 23 C 6.749153 10.108045 11.258218 6.768436 8.245687 24 C 6.283958 9.206178 9.946381 5.593796 7.362413 25 C 4.971844 7.897070 8.990177 4.460584 6.311583 26 C 5.203822 2.363852 3.615359 2.349414 2.870369 27 C 6.352175 3.613595 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740383 3.611749 2.347312 4.930554 4.930349 30 C 6.833074 2.344152 3.602621 4.780941 4.369544 31 C 5.530504 1.355880 4.054957 3.669173 3.336042 32 H 8.282725 6.174904 6.167493 4.913653 3.115106 33 H 6.210109 2.658159 5.889399 4.680840 2.125935 34 H 4.140276 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132030 10.548228 6.048756 6.850937 37 H 4.410668 8.648163 11.383387 6.625750 7.509982 38 H 6.753320 10.704443 12.722741 8.012550 9.057662 39 H 7.106750 9.643708 9.790058 5.760531 7.680900 40 H 4.914957 7.284202 7.969031 3.583841 5.777650 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268919 2.557516 4.499190 5.745015 5.021925 44 H 3.696900 2.323567 6.410418 3.345464 2.051494 45 H 3.624462 3.890424 6.706645 2.569673 2.057495 46 H 4.224053 4.805363 5.409999 2.566733 5.213231 47 H 3.538568 4.577029 6.401583 3.903019 5.931652 48 H 4.648397 3.725026 4.678877 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687457 0.000000 9 N 9.805659 12.011525 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861371 0.000000 11 C 2.201429 1.318532 5.760401 11.720727 2.082834 12 C 2.440057 3.587216 3.289155 9.910655 3.467768 13 C 3.199080 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691604 6.888964 3.133189 10.287405 6.727061 16 C 4.971018 6.463243 1.301480 8.865702 6.188438 17 C 6.461746 8.097028 2.300805 7.744424 7.714512 18 C 5.739157 7.616702 1.376340 6.843816 7.043558 19 C 8.880918 11.094822 6.465148 1.159381 9.991059 20 C 6.218570 8.288063 2.455724 5.377842 7.513922 21 C 7.225907 9.252755 3.729502 4.819497 8.479132 22 C 7.968876 10.078040 4.867717 3.501293 9.177922 23 C 7.829004 10.035717 5.070849 2.586439 9.009762 24 C 6.910333 9.155419 4.228682 3.501697 8.107750 25 C 6.046762 8.245215 2.849258 4.820761 7.315559 26 C 3.623599 4.165872 4.410381 11.311540 4.260279 27 C 4.003133 4.542511 5.168120 11.526010 4.471470 28 C 4.966039 4.962064 6.510771 12.850483 5.126933 29 C 5.553753 5.069199 7.179011 13.910115 5.576054 30 C 5.283319 4.724751 6.658580 13.741114 5.402126 31 C 4.369143 4.260269 5.336463 12.503957 4.764633 32 H 2.094474 2.144663 6.881640 10.889345 1.077422 33 H 3.224400 2.146904 6.089146 12.468731 3.140440 34 H 3.495040 5.414608 1.963202 8.144247 4.741842 35 H 5.064006 5.867495 3.314918 10.914582 6.006619 36 H 7.349169 8.954202 3.340512 7.705569 8.580399 37 H 7.620829 9.509351 4.075696 5.620148 8.854045 38 H 8.837881 10.897269 5.825663 3.482906 10.014734 39 H 7.089044 9.347694 4.861877 3.484182 8.221039 40 H 5.505710 7.691278 2.492031 5.632210 6.768734 41 H 3.955901 4.916826 4.920314 10.751154 4.542621 42 H 6.465207 5.755099 8.247496 14.918041 6.342024 43 H 6.038559 5.194190 7.413558 14.630735 6.060871 44 H 3.283482 3.900034 3.763841 10.634486 4.106971 45 H 2.617365 4.195219 2.695280 8.931429 3.813704 46 H 5.622704 7.073840 2.924815 9.531996 6.710784 47 H 6.652377 7.841615 3.442811 10.485846 7.718583 48 H 5.881072 6.795666 4.132939 11.228246 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438657 1.547836 0.000000 14 C 4.696113 2.528952 1.560259 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054483 4.644406 4.772418 3.903910 4.683084 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730438 8.836426 8.881913 8.881636 9.192102 20 C 7.544260 5.242701 5.250234 4.912801 5.438265 21 C 8.530571 6.309412 6.508921 6.131033 6.725375 22 C 9.484764 7.380775 7.568028 7.321331 7.829563 23 C 9.563904 7.548914 7.585637 7.508454 7.869288 24 C 8.698735 6.687531 6.542276 6.558381 6.808787 25 C 7.652960 5.487342 5.288070 5.200207 5.508595 26 C 3.288782 2.527655 1.516856 2.516161 3.004353 27 C 4.020738 3.635617 2.525752 3.555135 3.568257 28 C 4.601415 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701128 4.708874 5.897306 34 H 4.702446 2.635688 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919303 5.584678 5.822186 4.936931 5.688745 37 H 8.706244 6.488295 6.815130 6.306691 7.009524 38 H 10.310787 8.253304 8.534858 8.253693 8.805585 39 H 9.002539 7.132200 6.871177 7.025579 7.144458 40 H 7.110917 4.981110 4.553590 4.566513 4.737001 41 H 4.528534 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037552 43 H 4.438193 5.042315 4.676273 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192046 5.723102 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071712 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134683 7.910538 12.683253 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714894 32 H 7.058352 8.499336 7.730618 10.101940 8.036088 33 H 5.474573 7.183822 7.018309 11.441246 8.011370 34 H 2.471884 4.215839 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718737 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269613 9.803101 6.921678 42 H 7.580029 9.971268 9.580132 13.922532 10.586925 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044834 4.662683 4.599773 9.536068 5.744258 45 H 2.631274 3.929373 3.454794 7.854765 4.314310 46 H 2.745179 4.782775 4.140799 8.473205 5.014652 47 H 2.699151 4.526651 4.395810 9.381800 5.560737 48 H 3.427843 5.713705 5.375102 10.150652 6.475177 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015673 9.054212 9.000452 7.886272 6.675573 27 C 8.707191 9.619735 9.370679 8.140695 7.048273 28 C 10.084166 11.001239 10.734291 9.485973 8.414383 29 C 10.820551 11.834396 11.695285 10.506546 9.357649 30 C 10.279455 11.387148 11.408390 10.317631 9.086628 31 C 8.923400 10.050458 10.127074 9.085933 7.826827 32 H 8.961968 9.525595 9.241073 8.344331 7.703716 33 H 8.978486 10.028901 10.215430 9.381258 8.253484 34 H 5.150186 6.028435 5.845084 4.704530 3.519379 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287235 9.088094 8.706865 7.420461 6.425485 42 H 11.895132 12.900324 12.735460 11.527314 10.398112 43 H 10.990085 12.147999 12.254044 11.213268 9.952425 44 H 6.707663 7.877600 8.207137 7.446391 6.198535 45 H 5.309632 6.355457 6.568340 5.797399 4.631570 46 H 6.363197 7.338805 7.212717 6.061507 4.841812 47 H 6.749455 7.894710 8.044363 7.084344 5.783797 48 H 7.780928 8.868499 8.852821 7.736638 6.467091 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140957 5.140117 5.716546 6.264129 6.259530 33 H 3.391204 4.303517 4.732777 4.444652 3.555374 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113068 37 H 8.325899 9.154323 10.513636 11.135353 10.472033 38 H 10.034667 10.647019 12.029422 12.830500 12.335103 39 H 8.102667 8.174856 9.471867 10.586611 10.537730 40 H 5.847117 6.099542 7.447746 8.446299 8.271497 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913112 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720929 0.000000 33 H 2.930140 4.152623 0.000000 34 H 4.416303 5.385350 5.244196 0.000000 35 H 2.803854 7.005384 4.399699 3.489749 0.000000 36 H 7.763249 9.346532 8.018283 5.252156 5.199633 37 H 9.097918 9.409890 9.050671 5.697532 6.828508 38 H 10.983882 10.346160 10.833155 7.058323 8.936544 39 H 9.378741 8.349625 9.753939 4.965065 8.038298 40 H 7.068446 7.169789 7.725676 2.692929 5.585119 41 H 3.358287 5.065727 5.002530 3.154102 4.414043 42 H 3.376724 6.948085 5.218382 6.904250 5.946840 43 H 2.129348 6.938522 3.783352 6.532513 4.530010 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353230 7.438347 6.390440 2.554057 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199624 7.596608 5.773584 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845185 10.139082 7.350627 5.424780 42 H 10.993528 12.213372 13.901196 11.568683 9.467830 43 H 9.609601 11.098059 13.062256 11.487144 9.183550 44 H 5.522794 6.718528 8.684808 7.984366 5.778399 45 H 4.826105 5.501547 7.205780 6.319679 4.273430 46 H 5.800384 6.802816 8.359029 6.286894 3.970185 47 H 5.429805 6.937252 8.818641 7.498699 5.131835 48 H 6.718280 8.072714 9.857307 7.990354 5.624801 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187962 4.651479 4.331314 47 H 4.720723 6.816599 6.074780 4.767090 4.906078 48 H 3.316141 5.104181 4.705442 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972464695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573958575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3558 3305. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2003 991. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000109 0.000005408 0.000002058 2 9 0.000002802 0.000004140 0.000001933 3 9 -0.000002546 -0.000002207 -0.000001170 4 8 -0.000001013 -0.000001251 -0.000000606 5 7 0.000004547 -0.000001184 0.000000143 6 7 0.000004396 -0.000003537 -0.000000757 7 7 0.000007067 -0.000002932 -0.000000190 8 7 -0.000001408 0.000001191 0.000000234 9 7 -0.000003534 -0.000007253 -0.000003179 10 6 0.000005962 -0.000004503 -0.000000887 11 6 0.000006147 -0.000000866 0.000000474 12 6 0.000003008 0.000000560 0.000000606 13 6 0.000000259 0.000000750 0.000000313 14 6 -0.000001075 0.000003049 0.000001015 15 6 -0.000003839 0.000003271 0.000000733 16 6 -0.000000877 0.000003018 0.000001017 17 6 -0.000000316 0.000003818 0.000001408 18 6 -0.000001084 0.000001596 0.000000451 19 6 -0.000003300 -0.000005625 -0.000002728 20 6 -0.000001590 -0.000000294 -0.000000306 21 6 -0.000000880 -0.000000122 -0.000000119 22 6 -0.000001291 -0.000001931 -0.000000927 23 6 -0.000002574 -0.000003922 -0.000001783 24 6 -0.000003350 -0.000004110 -0.000001871 25 6 -0.000002782 -0.000002323 -0.000001236 26 6 0.000000190 0.000000864 0.000000344 27 6 -0.000001168 -0.000000752 -0.000000434 28 6 -0.000001211 -0.000000637 -0.000000393 29 6 0.000000001 0.000001083 0.000000406 30 6 0.000001356 0.000002702 0.000001203 31 6 0.000001415 0.000002560 0.000001163 32 1 0.000006303 -0.000006383 -0.000001582 33 1 0.000006564 0.000000865 0.000001193 34 1 -0.000001259 -0.000001135 -0.000000593 35 1 -0.000000093 0.000004567 0.000001716 36 1 0.000000072 0.000004571 0.000001744 37 1 0.000000086 0.000001419 0.000000543 38 1 -0.000000838 -0.000001732 -0.000000787 39 1 -0.000004309 -0.000005629 -0.000002699 40 1 -0.000003391 -0.000002439 -0.000001381 41 1 -0.000002152 -0.000002103 -0.000001079 42 1 -0.000000090 0.000001121 0.000000406 43 1 0.000002375 0.000004058 0.000001849 44 1 0.000003891 0.000002246 0.000001361 45 1 0.000002981 0.000000057 0.000000417 46 1 -0.000004803 0.000001714 0.000000015 47 1 -0.000004750 0.000004846 0.000001206 48 1 -0.000004009 0.000003396 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007253 RMS 0.000002681 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 0.000000021 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= 1.41D-11 DEPred=-3.70D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.80779359D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.421291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102891 6.706429 2 9 0 -1.699285 11.030185 3.033306 3 9 0 2.320449 9.171563 -0.074977 4 8 0 1.177587 8.315615 4.491152 5 7 0 1.079823 11.286296 4.981162 6 7 0 2.364985 11.070299 5.328399 7 7 0 2.159977 13.023995 4.212447 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576361 4.014573 12.029170 10 6 0 2.968583 12.139617 4.846986 11 6 0 0.978603 12.447412 4.314596 12 6 0 0.046874 10.313650 5.240526 13 6 0 0.063546 9.133609 4.239017 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261708 7.089063 3.486862 16 6 0 -1.427503 7.895022 5.824002 17 6 0 -2.170436 7.374860 8.072039 18 6 0 -0.877055 7.027934 7.795432 19 6 0 2.820367 4.524931 11.313509 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208767 6.272160 10.078874 22 6 0 0.686833 5.661149 10.934427 23 6 0 1.889664 5.153217 10.432859 24 6 0 2.180741 5.263792 9.070526 25 6 0 1.275240 5.874541 8.223241 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221027 9.172607 1.994436 28 6 0 1.316984 9.629085 0.693067 29 6 0 0.422672 10.534031 0.153053 30 6 0 -0.605854 11.000341 0.960007 31 6 0 -0.699052 10.542214 2.258819 32 1 0 4.029053 12.289121 4.964839 33 1 0 0.039474 12.822852 3.943729 34 1 0 0.993771 7.855478 5.327944 35 1 0 -2.085064 8.974365 4.124943 36 1 0 -2.727310 7.232110 8.981717 37 1 0 -1.126465 6.675092 10.482846 38 1 0 0.465418 5.580143 11.988536 39 1 0 3.109647 4.870322 8.684115 40 1 0 1.494056 5.954954 7.169055 41 1 0 1.937975 8.466349 2.381138 42 1 0 0.532961 10.865629 -0.868450 43 1 0 -1.330834 11.713237 0.596387 44 1 0 -0.907607 10.831387 5.208779 45 1 0 0.198753 9.920693 6.242959 46 1 0 -0.410905 6.452188 3.721441 47 1 0 -2.176928 6.517082 3.627400 48 1 0 -1.196965 7.386876 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382284 3.403407 5.619235 3.012409 0.000000 6 N 6.200822 4.667692 5.727448 3.114351 1.348655 7 N 7.487671 4.501061 5.766193 4.817842 2.185693 8 N 2.551119 5.225416 7.391477 2.794644 4.523125 9 N 9.328489 12.568883 13.216741 9.004155 10.430008 10 C 7.363527 5.129256 5.784042 4.237602 2.076915 11 C 6.297474 3.289578 5.639157 4.140352 1.342665 12 C 3.966705 2.904189 5.893054 2.414999 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753058 3.991194 5.464006 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300907 17 C 1.711941 6.242773 9.474707 4.991697 5.951221 18 C 2.538429 6.274704 8.761423 4.098530 5.466546 19 C 8.171746 11.458941 12.310107 7.975749 9.425718 20 C 3.975516 7.546842 9.489555 4.772253 6.241997 21 C 4.688369 8.631366 10.858369 6.109037 7.265582 22 C 6.059779 9.846209 11.670420 6.985902 8.199883 23 C 6.749153 10.108051 11.258211 6.768434 8.245695 24 C 6.283957 9.206189 9.946378 5.593801 7.362436 25 C 4.971843 7.897081 8.990175 4.460591 6.311604 26 C 5.203818 2.363852 3.615359 2.349414 2.870372 27 C 6.352173 3.613595 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740382 3.611749 2.347312 4.930554 4.930354 30 C 6.833071 2.344152 3.602620 4.780941 4.369550 31 C 5.530499 1.355880 4.054957 3.669173 3.336047 32 H 8.282703 6.174917 6.167515 4.913652 3.115106 33 H 6.210102 2.658159 5.889377 4.680829 2.125935 34 H 4.140271 4.753596 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011813 36 H 2.442512 7.132027 10.548226 6.048751 6.850921 37 H 4.410670 8.648156 11.383375 6.625736 7.509955 38 H 6.753321 10.704440 12.722728 8.012538 9.057646 39 H 7.106748 9.643723 9.790057 5.760542 7.680936 40 H 4.914955 7.284216 7.969034 3.583858 5.777687 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890160 43 H 7.268915 2.557516 4.499190 5.745015 5.021932 44 H 3.696888 2.323565 6.410416 3.345464 2.051494 45 H 3.624441 3.890423 6.706647 2.569673 2.057495 46 H 4.224061 4.805363 5.409999 2.566734 5.213230 47 H 3.538583 4.577028 6.401583 3.903020 5.931652 48 H 4.648406 3.725025 4.678877 3.271173 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687459 0.000000 9 N 9.805664 12.011536 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861376 0.000000 11 C 2.201430 1.318531 5.760406 11.720741 2.082834 12 C 2.440057 3.587216 3.289161 9.910668 3.467768 13 C 3.199085 4.419369 2.954256 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715316 15 C 5.691609 6.888963 3.133182 10.287392 6.727064 16 C 4.971013 6.463241 1.301480 8.865701 6.188434 17 C 6.461724 8.097015 2.300805 7.744424 7.714492 18 C 5.739146 7.616698 1.376340 6.843815 7.043548 19 C 8.880921 11.094831 6.465147 1.159381 9.991062 20 C 6.218563 8.288062 2.455724 5.377841 7.513915 21 C 7.225881 9.252740 3.729501 4.819497 8.479107 22 C 7.968856 10.078030 4.867716 3.501293 9.177901 23 C 7.829004 10.035723 5.070848 2.586439 9.009763 24 C 6.910354 9.155442 4.228682 3.501696 8.107771 25 C 6.046781 8.245236 2.849258 4.820761 7.315578 26 C 3.623611 4.165872 4.410382 11.311540 4.260288 27 C 4.003147 4.542508 5.168119 11.526005 4.471480 28 C 4.966056 4.962064 6.510770 12.850477 5.126948 29 C 5.553771 5.069204 7.179010 13.910113 5.576072 30 C 5.283335 4.724760 6.658581 13.741115 5.402144 31 C 4.369156 4.260275 5.336465 12.503960 4.764647 32 H 2.094474 2.144663 6.881639 10.889345 1.077422 33 H 3.224400 2.146904 6.089153 12.468750 3.140440 34 H 3.495041 5.414604 1.963202 8.144246 4.741841 35 H 5.064009 5.867498 3.314919 10.914581 6.006623 36 H 7.349143 8.954186 3.340512 7.705569 8.580374 37 H 7.620788 9.509321 4.075694 5.620148 8.854003 38 H 8.837851 10.897249 5.825662 3.482906 10.014703 39 H 7.089082 9.347731 4.861877 3.484181 8.221077 40 H 5.505751 7.691314 2.492032 5.632210 6.768773 41 H 3.955912 4.916819 4.920312 10.751146 4.542627 42 H 6.465225 5.755105 8.247495 14.918038 6.342043 43 H 6.038575 5.194202 7.413560 14.630739 6.060889 44 H 3.283481 3.900036 3.763852 10.634503 4.106971 45 H 2.617361 4.195219 2.695287 8.931446 3.813702 46 H 5.622707 7.073837 2.924806 9.531979 6.710785 47 H 6.652380 7.841615 3.442803 10.485830 7.718586 48 H 5.881079 6.795666 4.132933 11.228232 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477758 17 C 7.054475 4.644396 4.772414 3.903911 4.683088 18 C 6.703017 4.263463 4.238713 3.656581 4.326138 19 C 10.730451 8.836439 8.881915 8.881634 9.192090 20 C 7.544264 5.242706 5.250234 4.912800 5.438259 21 C 8.530562 6.309406 6.508915 6.131031 6.725373 22 C 9.484760 7.380774 7.568024 7.321329 7.829558 23 C 9.563915 7.548925 7.585638 7.508452 7.869277 24 C 8.698759 6.687552 6.542284 6.558380 6.808772 25 C 7.652982 5.487364 5.288078 5.200206 5.508580 26 C 3.288776 2.527655 1.516856 2.516161 3.004353 27 C 4.020729 3.635618 2.525752 3.555135 3.568258 28 C 4.601407 4.770870 3.793463 4.696253 4.572380 29 C 4.613949 5.106092 4.334196 5.072474 5.081262 30 C 3.982183 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119503 6.636150 7.564203 33 H 1.077247 2.824506 3.701120 4.708872 5.897300 34 H 4.702443 2.635691 1.919558 2.480671 3.010674 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919292 5.584666 5.822180 4.936931 5.688751 37 H 8.706222 6.488278 6.815119 6.306688 7.009527 38 H 10.310776 8.253297 8.534851 8.253690 8.805582 39 H 9.002575 7.132230 6.871190 7.025578 7.144439 40 H 7.110952 4.981143 4.553606 4.566512 4.736980 41 H 4.528523 3.894212 2.722211 3.780573 3.654793 42 H 5.437334 6.153093 5.413544 6.115784 6.037551 43 H 4.438196 5.042316 4.676273 5.095197 5.453679 44 H 2.639866 1.086321 2.183123 2.664023 4.134655 45 H 3.272776 1.087361 2.157213 2.846150 4.212737 46 H 6.182660 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818006 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791403 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188266 6.530936 10.535839 7.363984 28 C 6.071711 8.467164 7.875493 11.878819 8.740170 29 C 6.522820 8.911504 8.508112 12.900155 9.518451 30 C 5.828942 8.134681 7.910537 12.683254 9.047373 31 C 4.499866 6.781639 6.560178 11.427223 7.714895 32 H 7.058347 8.499313 7.730604 10.101939 8.036077 33 H 5.474574 7.183820 7.018313 11.441264 8.011380 34 H 2.471882 4.215834 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803093 6.921673 42 H 7.580029 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683998 8.601408 13.555844 9.809055 44 H 3.044837 4.662679 4.599778 9.536084 5.744268 45 H 2.631269 3.929358 3.454792 7.854781 4.314316 46 H 2.745178 4.782779 4.140795 8.473189 5.014643 47 H 2.699151 4.526659 4.395808 9.381786 5.560730 48 H 3.427843 5.713709 5.375099 10.150639 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000452 7.886278 6.675579 27 C 8.707183 9.619727 9.370675 8.140696 7.048276 28 C 10.084158 11.001230 10.734286 9.485973 8.414385 29 C 10.820544 11.834390 11.695282 10.506548 9.357652 30 C 10.279451 11.387145 11.408391 10.317637 9.086634 31 C 8.923397 10.050456 10.127076 9.085940 7.826834 32 H 8.961936 9.525568 9.241069 8.344350 7.703733 33 H 8.978486 10.028905 10.215445 9.381283 8.253507 34 H 5.150177 6.028428 5.845082 4.704535 3.519386 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088084 8.706859 7.420460 6.425485 42 H 11.895126 12.900318 12.735457 11.527316 10.398114 43 H 10.990082 12.147997 12.254046 11.213275 9.952432 44 H 6.707664 7.877604 8.207152 7.446415 6.198558 45 H 5.309625 6.355456 6.568354 5.797426 4.631597 46 H 6.363193 7.338797 7.212702 6.061487 4.841794 47 H 6.749456 7.894707 8.044350 7.084324 5.783777 48 H 7.780925 8.868494 8.852810 7.736623 6.467077 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140969 5.140132 5.716568 6.264153 6.259552 33 H 3.391190 4.303498 4.732756 4.444634 3.555361 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235021 8.256936 9.529088 9.938329 9.113066 37 H 8.325888 9.154311 10.513625 11.135343 10.472024 38 H 10.034659 10.647008 12.029411 12.830491 12.335098 39 H 8.102677 8.174861 9.471870 10.586617 10.537739 40 H 5.847129 6.099550 7.447752 8.446306 8.271507 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196978 5.175518 5.236261 4.262823 45 H 3.443816 4.433354 5.668931 6.124809 5.451845 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611343 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720945 0.000000 33 H 2.930129 4.152623 0.000000 34 H 4.416303 5.385348 5.244192 0.000000 35 H 2.803854 7.005388 4.399700 3.489749 0.000000 36 H 7.763245 9.346503 8.018281 5.252150 5.199634 37 H 9.097909 9.409840 9.050659 5.697519 6.828507 38 H 10.983877 10.346120 10.833153 7.058314 8.936544 39 H 9.378752 8.349665 9.753972 4.965075 8.038299 40 H 7.068458 7.169829 7.725708 2.692947 5.585120 41 H 3.358287 5.065738 5.002511 3.154101 4.414043 42 H 3.376724 6.948111 5.218363 6.904249 5.946840 43 H 2.129348 6.938545 3.783343 6.532513 4.530009 44 H 2.971427 5.153165 2.542292 3.533479 2.451456 45 H 4.131067 4.681265 3.705989 2.394665 3.255358 46 H 4.353229 7.438350 6.390432 2.554053 3.054014 47 H 4.500979 8.580173 6.691430 3.838813 2.508830 48 H 3.199623 7.596617 5.773575 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845172 10.139069 7.350629 5.424787 42 H 10.993526 12.213362 13.901188 11.568687 9.467836 43 H 9.609599 11.098051 13.062252 11.487154 9.183561 44 H 5.522787 6.718517 8.684807 7.984397 5.778430 45 H 4.826088 5.501525 7.205772 6.319716 4.273470 46 H 5.800389 6.802817 8.359023 6.286869 3.970159 47 H 5.429816 6.937261 8.818642 7.498671 5.131806 48 H 6.718286 8.072716 9.857304 7.990335 5.624782 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478133 7.181695 6.118547 1.767180 0.000000 46 H 3.372016 6.437114 6.187962 4.651480 4.331312 47 H 4.720724 6.816599 6.074779 4.767091 4.906076 48 H 3.316142 5.104180 4.705440 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972540627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574034510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000002 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2870 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000041 0.000005412 0.000002051 2 9 0.000002811 0.000004149 0.000001919 3 9 -0.000002524 -0.000002226 -0.000001190 4 8 -0.000001033 -0.000001280 -0.000000639 5 7 0.000004546 -0.000001232 0.000000097 6 7 0.000004387 -0.000003534 -0.000000745 7 7 0.000007146 -0.000002919 -0.000000148 8 7 -0.000001430 0.000001207 0.000000346 9 7 -0.000003601 -0.000007204 -0.000003225 10 6 0.000005952 -0.000004476 -0.000000985 11 6 0.000006130 -0.000000841 0.000000583 12 6 0.000002968 0.000000534 0.000000599 13 6 0.000000264 0.000000780 0.000000322 14 6 -0.000001064 0.000003039 0.000000995 15 6 -0.000003823 0.000003267 0.000000730 16 6 -0.000000802 0.000003008 0.000001032 17 6 -0.000000221 0.000003750 0.000001379 18 6 -0.000001054 0.000001590 0.000000472 19 6 -0.000002927 -0.000005870 -0.000002407 20 6 -0.000001616 -0.000000278 -0.000000341 21 6 -0.000000897 -0.000000112 -0.000000240 22 6 -0.000001536 -0.000001845 -0.000000860 23 6 -0.000002693 -0.000003849 -0.000001853 24 6 -0.000003295 -0.000004053 -0.000002131 25 6 -0.000002906 -0.000002243 -0.000001240 26 6 0.000000159 0.000000885 0.000000360 27 6 -0.000001169 -0.000000756 -0.000000441 28 6 -0.000001270 -0.000000592 -0.000000383 29 6 0.000000010 0.000001071 0.000000411 30 6 0.000001389 0.000002689 0.000001202 31 6 0.000001430 0.000002556 0.000001163 32 1 0.000006290 -0.000006396 -0.000001603 33 1 0.000006544 0.000000875 0.000001205 34 1 -0.000001264 -0.000001129 -0.000000575 35 1 -0.000000103 0.000004574 0.000001718 36 1 0.000000065 0.000004575 0.000001724 37 1 0.000000088 0.000001371 0.000000545 38 1 -0.000000836 -0.000001773 -0.000000753 39 1 -0.000004244 -0.000005625 -0.000002688 40 1 -0.000003364 -0.000002425 -0.000001349 41 1 -0.000002148 -0.000002123 -0.000001086 42 1 -0.000000094 0.000001119 0.000000420 43 1 0.000002380 0.000004065 0.000001849 44 1 0.000003916 0.000002231 0.000001359 45 1 0.000002981 0.000000074 0.000000423 46 1 -0.000004809 0.000001720 0.000000016 47 1 -0.000004761 0.000004838 0.000001205 48 1 -0.000004015 0.000003401 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007204 RMS 0.000002680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000047 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= 2.05D-11 DEPred=-3.42D-12 R=-5.98D+00 Trust test=-5.98D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.53420366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 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-0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.469899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902455 8.102840 6.706410 2 9 0 -1.699260 11.030210 3.033337 3 9 0 2.320417 9.171555 -0.075000 4 8 0 1.177581 8.315580 4.491130 5 7 0 1.079855 11.286272 4.981154 6 7 0 2.365030 11.070252 5.328327 7 7 0 2.159993 13.023983 4.212442 8 7 0 -0.480229 7.326224 6.511743 9 7 0 3.576370 4.014643 12.029210 10 6 0 2.968618 12.139576 4.846918 11 6 0 0.978618 12.447410 4.314627 12 6 0 0.046907 10.313629 5.240533 13 6 0 0.063551 9.133596 4.239014 14 6 0 -1.257829 8.318820 4.395546 15 6 0 -1.261739 7.089075 3.486852 16 6 0 -1.427506 7.895016 5.824000 17 6 0 -2.170459 7.374809 8.072020 18 6 0 -0.877066 7.027918 7.795428 19 6 0 2.820373 4.524986 11.313541 20 6 0 0.069200 6.385526 8.712606 21 6 0 -0.208813 6.272098 10.078865 22 6 0 0.686791 5.661104 10.934427 23 6 0 1.889666 5.153252 10.432881 24 6 0 2.180781 5.263888 9.070561 25 6 0 1.275275 5.874618 8.223267 26 6 0 0.192237 9.629925 2.811446 27 6 0 1.221012 9.172596 1.994423 28 6 0 1.316965 9.629085 0.693057 29 6 0 0.422664 10.534051 0.153060 30 6 0 -0.605848 11.000370 0.960028 31 6 0 -0.699042 10.542231 2.258836 32 1 0 4.029095 12.289065 4.964727 33 1 0 0.039477 12.822872 3.943812 34 1 0 0.993770 7.855452 5.327930 35 1 0 -2.085062 8.974384 4.124955 36 1 0 -2.727341 7.232040 8.981690 37 1 0 -1.126545 6.674966 10.482822 38 1 0 0.465346 5.580051 11.988526 39 1 0 3.109720 4.870479 8.684167 40 1 0 1.494122 5.955077 7.169092 41 1 0 1.937952 8.466322 2.381111 42 1 0 0.532949 10.865657 -0.868440 43 1 0 -1.330819 11.713282 0.596422 44 1 0 -0.907572 10.831372 5.208808 45 1 0 0.198803 9.920664 6.242960 46 1 0 -0.410943 6.452186 3.721419 47 1 0 -2.176966 6.517107 3.627393 48 1 0 -1.197001 7.386896 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848570 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647517 4.215518 4.784174 0.000000 5 N 5.382336 3.403386 5.619227 3.012421 0.000000 6 N 6.200891 4.667659 5.727389 3.114346 1.348655 7 N 7.487717 4.501028 5.766203 4.817868 2.185693 8 N 2.551119 5.225405 7.391485 2.794644 4.523112 9 N 9.328490 12.568858 13.216772 9.004160 10.429970 10 C 7.363590 5.129216 5.783995 4.237611 2.076915 11 C 6.297511 3.289558 5.639192 4.140381 1.342665 12 C 3.966752 2.904187 5.893053 2.415000 1.442322 13 C 3.993457 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789368 2.437287 3.822757 15 C 3.753028 3.991196 5.464005 2.909153 5.033136 16 C 1.731274 4.206078 7.104554 2.956332 4.300915 17 C 1.711941 6.242781 9.474714 4.991712 5.951263 18 C 2.538429 6.274699 8.761433 4.098540 5.466558 19 C 8.171748 11.458918 12.310135 7.975754 9.425684 20 C 3.975516 7.546830 9.489571 4.772261 6.241993 21 C 4.688367 8.631369 10.858399 6.109066 7.265622 22 C 6.059777 9.846205 11.670453 6.985928 8.199907 23 C 6.749154 10.108030 11.258236 6.768440 8.245669 24 C 6.283960 9.206154 9.946389 5.593784 7.362364 25 C 4.971847 7.897048 8.990181 4.460570 6.311536 26 C 5.203831 2.363852 3.615359 2.349413 2.870362 27 C 6.352179 3.613594 2.343332 2.640059 3.661709 28 C 7.502889 4.066654 1.343935 4.021204 4.603288 29 C 7.740387 3.611749 2.347312 4.930554 4.930337 30 C 6.833080 2.344152 3.602621 4.780941 4.369529 31 C 5.530513 1.355880 4.054957 3.669173 3.336028 32 H 8.282773 6.174872 6.167439 4.913655 3.115106 33 H 6.210122 2.658159 5.889453 4.680867 2.125936 34 H 4.140287 4.753594 5.716972 0.972490 3.449375 35 H 2.844579 2.359427 6.089889 3.348574 4.011808 36 H 2.442511 7.132037 10.548233 6.048769 6.850973 37 H 4.410665 8.648177 11.383414 6.625781 7.510040 38 H 6.753318 10.704446 12.722769 8.012574 9.057695 39 H 7.106753 9.643674 9.790059 5.760507 7.680824 40 H 4.914962 7.284170 7.969025 3.583804 5.777571 41 H 6.501528 4.497581 2.583818 2.247903 3.930480 42 H 8.764332 4.498188 2.587387 5.970213 5.890142 43 H 7.268925 2.557516 4.499190 5.745015 5.021908 44 H 3.696925 2.323571 6.410423 3.345464 2.051493 45 H 3.624510 3.890426 6.706641 2.569671 2.057497 46 H 4.224034 4.805364 5.409999 2.566730 5.213233 47 H 3.538535 4.577030 6.401583 3.903016 5.931651 48 H 4.648378 3.725027 4.678876 3.271169 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849094 6.687452 0.000000 9 N 9.805651 12.011502 7.606905 0.000000 10 C 1.318912 1.355953 6.150980 10.861363 0.000000 11 C 2.201429 1.318532 5.760390 11.720694 2.082834 12 C 2.440058 3.587216 3.289139 9.910624 3.467768 13 C 3.199070 4.419376 2.954249 9.961462 4.224320 14 C 4.643874 5.818384 2.463371 10.008408 5.715311 15 C 5.691595 6.888966 3.133203 10.287434 6.727055 16 C 4.971031 6.463248 1.301479 8.865704 6.188448 17 C 6.461796 8.097056 2.300805 7.744424 7.714558 18 C 5.739184 7.616712 1.376340 6.843817 7.043582 19 C 8.880914 11.094803 6.465150 1.159381 9.991055 20 C 6.218588 8.288064 2.455725 5.377842 7.513938 21 C 7.225964 9.252789 3.729505 4.819497 8.479189 22 C 7.968922 10.078064 4.867719 3.501293 9.177968 23 C 7.829006 10.035703 5.070851 2.586439 9.009764 24 C 6.910292 9.155372 4.228682 3.501697 8.107709 25 C 6.046723 8.245172 2.849258 4.820762 7.315521 26 C 3.623570 4.165871 4.410379 11.311539 4.260257 27 C 4.003098 4.542518 5.168122 11.526020 4.471446 28 C 4.965997 4.962065 6.510774 12.850495 5.126898 29 C 5.553709 5.069187 7.179012 13.910121 5.576011 30 C 5.283279 4.724730 6.658578 13.741110 5.402084 31 C 4.369110 4.260252 5.336459 12.503950 4.764600 32 H 2.094475 2.144663 6.881646 10.889349 1.077422 33 H 3.224400 2.146904 6.089130 12.468687 3.140440 34 H 3.495038 5.414619 1.963204 8.144249 4.741847 35 H 5.063999 5.867487 3.314917 10.914581 6.006610 36 H 7.349230 8.954238 3.340512 7.705569 8.580455 37 H 7.620922 9.509417 4.075700 5.620147 8.854137 38 H 8.837949 10.897313 5.825666 3.482905 10.014804 39 H 7.088964 9.347616 4.861876 3.484183 8.220959 40 H 5.505625 7.691202 2.492030 5.632210 6.768652 41 H 3.955873 4.916843 4.920319 10.751170 4.542607 42 H 6.465161 5.755085 8.247498 14.918049 6.341977 43 H 6.038519 5.194161 7.413555 14.630727 6.060826 44 H 3.283484 3.900031 3.763817 10.634444 4.106971 45 H 2.617374 4.195218 2.695264 8.931391 3.813710 46 H 5.622696 7.073848 2.924834 9.532034 6.710782 47 H 6.652371 7.841615 3.442828 10.485882 7.718578 48 H 5.881054 6.795665 4.132951 11.228276 6.761996 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438667 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866529 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892061 2.503900 1.499627 2.477757 17 C 7.054500 4.644426 4.772428 3.903910 4.683074 18 C 6.703017 4.263462 4.238717 3.656583 4.326146 19 C 10.730408 8.836398 8.881908 8.881642 9.192129 20 C 7.544249 5.242689 5.250233 4.912803 5.438279 21 C 8.530587 6.309423 6.508933 6.131037 6.725380 22 C 9.484770 7.380777 7.568037 7.321336 7.829574 23 C 9.563879 7.548889 7.585632 7.508459 7.869312 24 C 8.698684 6.687483 6.542259 6.558385 6.808822 25 C 7.652912 5.487295 5.288051 5.200210 5.508627 26 C 3.288795 2.527654 1.516856 2.516161 3.004353 27 C 4.020760 3.635617 2.525752 3.555134 3.568257 28 C 4.601435 4.770868 3.793463 4.696252 4.572380 29 C 4.613964 5.106090 4.334196 5.072474 5.081264 30 C 3.982184 4.384110 3.832060 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453790 5.119491 6.636142 7.564188 33 H 1.077247 2.824507 3.701146 4.708880 5.897322 34 H 4.702455 2.635682 1.919556 2.480675 3.010684 35 H 4.635086 2.753794 2.157521 1.089632 2.153933 36 H 7.919324 5.584703 5.822197 4.936929 5.688732 37 H 8.706288 6.488332 6.815154 6.306696 7.009519 38 H 10.310809 8.253318 8.534873 8.253698 8.805591 39 H 9.002464 7.132133 6.871149 7.025582 7.144501 40 H 7.110844 4.981038 4.553556 4.566516 4.737046 41 H 4.528562 3.894212 2.722211 3.780572 3.654790 42 H 5.437348 6.153091 5.413544 6.115784 6.037553 43 H 4.438186 5.042313 4.676272 5.095198 5.453682 44 H 2.639858 1.086321 2.183122 2.664018 4.134652 45 H 3.272770 1.087361 2.157214 2.846159 4.212744 46 H 6.182676 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686301 3.498573 2.163572 1.088366 48 H 5.818017 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715999 6.598284 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714122 3.015204 2.496379 3.708475 1.398864 22 C 5.964652 4.392497 3.763926 2.446766 2.417166 23 C 6.305766 5.195535 4.257386 1.427059 2.791405 24 C 5.521117 4.938254 3.753424 2.446633 2.417639 25 C 4.140473 3.761187 2.479056 3.709262 1.398247 26 C 3.835227 6.192053 5.723104 10.259294 6.735351 27 C 4.828304 7.188275 6.530944 10.535852 7.363994 28 C 6.071713 8.467171 7.875500 11.878835 8.740180 29 C 6.522821 8.911511 8.508116 12.900162 9.518457 30 C 5.828942 8.134687 7.910539 12.683249 9.047372 31 C 4.499867 6.781647 6.560178 11.427213 7.714891 32 H 7.058365 8.499391 7.730650 10.101949 8.036115 33 H 5.474570 7.183823 7.018297 11.441206 8.011348 34 H 2.471888 4.215851 3.205212 7.089148 3.804149 35 H 2.117586 4.259725 4.326702 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718731 2.721930 4.570632 2.155747 38 H 6.851520 5.050509 4.634702 2.667381 3.396671 39 H 6.157499 5.875941 4.619400 2.667713 3.397195 40 H 3.756134 4.032378 2.676904 4.580454 2.144324 41 H 4.848318 7.103301 6.269621 9.803117 6.921689 42 H 7.580030 9.971272 9.580135 13.922539 10.586930 43 H 6.474263 8.684003 8.601407 13.555834 9.809051 44 H 3.044828 4.662692 4.599760 9.536028 5.744235 45 H 2.631285 3.929407 3.454798 7.854729 4.314296 46 H 2.745179 4.782768 4.140808 8.473241 5.014672 47 H 2.699149 4.526633 4.395814 9.381834 5.560752 48 H 3.427842 5.713696 5.375107 10.150680 6.475191 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015686 9.054222 9.000452 7.886261 6.675561 27 C 8.707209 9.619752 9.370688 8.140693 7.048269 28 C 10.084183 11.001256 10.734301 9.485974 8.414382 29 C 10.820564 11.834409 11.695290 10.506542 9.357644 30 C 10.279464 11.387155 11.408388 10.317620 9.086616 31 C 8.923408 10.050463 10.127068 9.085917 7.826812 32 H 8.962040 9.525658 9.241087 8.344295 7.703683 33 H 8.978483 10.028889 10.215394 9.381204 8.253433 34 H 5.150204 6.028450 5.845087 4.704518 3.519365 35 H 6.802331 8.064112 8.377914 7.511605 6.139754 36 H 2.910029 4.235247 5.267264 5.288779 4.294035 37 H 1.080610 2.126041 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136546 1.079655 41 H 8.287257 9.088116 8.706880 7.420465 6.425485 42 H 11.895145 12.900337 12.735467 11.527312 10.398109 43 H 10.990091 12.148002 12.254037 11.213253 9.952411 44 H 6.707660 7.877587 8.207102 7.446337 6.198483 45 H 5.309647 6.355458 6.568308 5.797339 4.631512 46 H 6.363207 7.338823 7.212749 6.061552 4.841855 47 H 6.749455 7.894719 8.044393 7.084391 5.783841 48 H 7.780934 8.868512 8.852846 7.736671 6.467121 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140926 5.140080 5.716494 6.264069 6.259477 33 H 3.391239 4.303564 4.732828 4.444698 3.555408 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235033 8.256946 9.529096 9.938336 9.113073 37 H 8.325922 9.154348 10.513660 11.135374 10.472050 38 H 10.034683 10.647042 12.029445 12.830517 12.335115 39 H 8.102647 8.174845 9.471860 10.586600 10.537710 40 H 5.847092 6.099525 7.447734 8.446284 8.271476 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196984 5.175525 5.236269 4.262830 45 H 3.443815 4.433349 5.668926 6.124805 5.451843 46 H 3.360045 3.611983 4.716919 5.485408 5.324401 47 H 3.996065 4.611342 5.522888 5.913113 5.448201 48 H 2.664159 3.039033 3.795497 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720888 0.000000 33 H 2.930167 4.152622 0.000000 34 H 4.416303 5.385354 5.244208 0.000000 35 H 2.803854 7.005373 4.399698 3.489751 0.000000 36 H 7.763255 9.346600 8.018286 5.252169 5.199631 37 H 9.097936 9.410000 9.050690 5.697561 6.828510 38 H 10.983893 10.346252 10.833154 7.058344 8.936544 39 H 9.378716 8.349545 9.753866 4.965042 8.038296 40 H 7.068420 7.169708 7.725608 2.692890 5.585118 41 H 3.358287 5.065700 5.002577 3.154105 4.414042 42 H 3.376724 6.948019 5.218427 6.904251 5.946839 43 H 2.129348 6.938466 3.783375 6.532513 4.530010 44 H 2.971434 5.153167 2.542280 3.533467 2.451454 45 H 4.131067 4.681276 3.705978 2.394651 3.255369 46 H 4.353231 7.438341 6.390460 2.554066 3.054014 47 H 4.500982 8.580161 6.691444 3.838823 2.508830 48 H 3.199626 7.596587 5.773607 3.653539 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264128 0.000000 38 H 4.686510 2.449510 0.000000 39 H 6.303711 4.943407 4.291270 0.000000 40 H 4.768322 4.285667 4.942264 2.466164 0.000000 41 H 8.176555 8.845214 10.139110 7.350622 5.424766 42 H 10.993531 12.213393 13.901215 11.568674 9.467817 43 H 9.609606 11.098074 13.062265 11.487121 9.183529 44 H 5.522807 6.718547 8.684806 7.984297 5.778329 45 H 4.826144 5.501593 7.205796 6.319597 4.273342 46 H 5.800373 6.802815 8.359041 6.286950 3.970244 47 H 5.429782 6.937233 8.818641 7.498759 5.131900 48 H 6.718268 8.072711 9.857315 7.990396 5.624842 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656859 6.245736 4.714977 0.000000 45 H 4.478128 7.181690 6.118547 1.767179 0.000000 46 H 3.372013 6.437116 6.187964 4.651476 4.331317 47 H 4.720721 6.816601 6.074783 4.767087 4.906085 48 H 3.316140 5.104182 4.705444 4.427653 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972760421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574254285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000010 -0.000023 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1646. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000105 0.000005390 0.000002074 2 9 0.000002749 0.000004136 0.000002008 3 9 -0.000002616 -0.000002179 -0.000001115 4 8 -0.000000931 -0.000001224 -0.000000547 5 7 0.000004455 -0.000001164 0.000000349 6 7 0.000004485 -0.000003630 -0.000000886 7 7 0.000007006 -0.000002975 -0.000000134 8 7 -0.000001354 0.000001137 0.000000232 9 7 -0.000003516 -0.000007251 -0.000003196 10 6 0.000005917 -0.000004456 -0.000000811 11 6 0.000006222 -0.000000869 0.000000184 12 6 0.000003044 0.000000619 0.000000618 13 6 0.000000265 0.000000761 0.000000373 14 6 -0.000001042 0.000003084 0.000001010 15 6 -0.000003861 0.000003256 0.000000731 16 6 -0.000000979 0.000003038 0.000001046 17 6 -0.000000317 0.000003884 0.000001462 18 6 -0.000001102 0.000001576 0.000000361 19 6 -0.000003356 -0.000005626 -0.000002713 20 6 -0.000001597 -0.000000295 -0.000000277 21 6 -0.000000887 -0.000000120 -0.000000110 22 6 -0.000001305 -0.000001916 -0.000000918 23 6 -0.000002528 -0.000003930 -0.000001784 24 6 -0.000003390 -0.000004097 -0.000001914 25 6 -0.000002737 -0.000002349 -0.000001238 26 6 0.000000223 0.000000814 0.000000356 27 6 -0.000001129 -0.000000783 -0.000000471 28 6 -0.000001158 -0.000000652 -0.000000499 29 6 -0.000000000 0.000001067 0.000000445 30 6 0.000001345 0.000002713 0.000001182 31 6 0.000001407 0.000002605 0.000001082 32 1 0.000006302 -0.000006391 -0.000001554 33 1 0.000006565 0.000000883 0.000001191 34 1 -0.000001285 -0.000001121 -0.000000640 35 1 -0.000000095 0.000004572 0.000001701 36 1 0.000000081 0.000004554 0.000001751 37 1 0.000000097 0.000001439 0.000000540 38 1 -0.000000833 -0.000001731 -0.000000778 39 1 -0.000004305 -0.000005636 -0.000002693 40 1 -0.000003402 -0.000002446 -0.000001376 41 1 -0.000002156 -0.000002090 -0.000001054 42 1 -0.000000078 0.000001116 0.000000410 43 1 0.000002376 0.000004055 0.000001859 44 1 0.000003867 0.000002271 0.000001378 45 1 0.000002983 -0.000000005 0.000000397 46 1 -0.000004797 0.000001713 0.000000014 47 1 -0.000004744 0.000004864 0.000001215 48 1 -0.000003995 0.000003387 0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007251 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000044 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= 1.55D-11 DEPred=-3.47D-11 R=-4.46D-01 Trust test=-4.46D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.18902964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52936 0.47064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 0.00000 -0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 R33 2.64347 0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R37 2.64317 -0.00000 -0.00000 0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 -0.00000 0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R48 2.62290 0.00000 -0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 -0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 -0.00000 0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 -0.00000 0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 0.00000 2.21683 A15 1.97149 -0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 -0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 -0.00000 -0.00000 -0.00000 1.91379 A22 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 0.00000 1.86726 A24 1.90085 -0.00000 -0.00000 0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 -0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 -0.00000 0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 -0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 -0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 -0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 -0.00000 0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 -0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 -0.00000 -0.00000 -0.00000 2.14660 A42 1.92941 -0.00000 -0.00000 0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 -0.00000 0.00000 2.10537 A44 2.24828 -0.00000 -0.00000 0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 0.00000 1.98931 A46 2.08560 -0.00000 -0.00000 0.00000 -0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 -0.00000 0.00000 2.11564 A49 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 0.00000 2.07557 A51 2.10835 -0.00000 -0.00000 0.00000 -0.00000 2.10835 A52 2.09863 0.00000 -0.00000 0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 0.00000 2.07612 A54 2.08999 0.00000 -0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 -0.00000 0.00000 2.09323 A57 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 -0.00000 0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 0.00000 2.09436 A60 2.08984 0.00000 -0.00000 0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 -0.00000 -0.00000 0.00000 -0.00000 2.10825 A64 2.08211 -0.00000 -0.00000 0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 0.00000 2.09281 A66 2.10358 0.00000 -0.00000 0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 -0.00000 0.00000 2.13474 A68 2.04485 0.00000 -0.00000 0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 0.00000 2.08940 A70 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 -0.00000 0.00000 2.06848 A73 2.07457 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-0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 -0.00000 0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 -0.00000 0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.006317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102863 6.706419 2 9 0 -1.699272 11.030199 3.033323 3 9 0 2.320430 9.171557 -0.074991 4 8 0 1.177584 8.315598 4.491141 5 7 0 1.079841 11.286283 4.981158 6 7 0 2.365009 11.070274 5.328364 7 7 0 2.159990 13.023986 4.212443 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576367 4.014612 12.029191 10 6 0 2.968604 12.139593 4.846952 11 6 0 0.978614 12.447410 4.314610 12 6 0 0.046891 10.313640 5.240530 13 6 0 0.063549 9.133603 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261725 7.089070 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170449 7.374832 8.072029 18 6 0 -0.877061 7.027925 7.795430 19 6 0 2.820371 4.524961 11.313526 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208793 6.272123 10.078868 22 6 0 0.686809 5.661121 10.934426 23 6 0 1.889665 5.153236 10.432871 24 6 0 2.180764 5.263848 9.070546 25 6 0 1.275261 5.874587 8.223256 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221018 9.172601 1.994429 28 6 0 1.316972 9.629084 0.693061 29 6 0 0.422666 10.534040 0.153056 30 6 0 -0.605852 11.000357 0.960018 31 6 0 -0.699048 10.542223 2.258828 32 1 0 4.029078 12.289089 4.964784 33 1 0 0.039480 12.822861 3.943768 34 1 0 0.993770 7.855465 5.327937 35 1 0 -2.085064 8.974376 4.124950 36 1 0 -2.727327 7.232071 8.981702 37 1 0 -1.126512 6.675018 10.482832 38 1 0 0.465376 5.580087 11.988530 39 1 0 3.109690 4.870414 8.684144 40 1 0 1.494095 5.955027 7.169076 41 1 0 1.937961 8.466334 2.381123 42 1 0 0.532952 10.865643 -0.868445 43 1 0 -1.330827 11.713261 0.596406 44 1 0 -0.907588 10.831380 5.208794 45 1 0 0.198779 9.920679 6.242960 46 1 0 -0.410926 6.452188 3.721429 47 1 0 -2.176949 6.517096 3.627397 48 1 0 -1.196985 7.386887 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382313 3.403397 5.619232 3.012414 0.000000 6 N 6.200859 4.667676 5.727421 3.114348 1.348655 7 N 7.487698 4.501045 5.766197 4.817853 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523118 9 N 9.328490 12.568870 13.216758 9.004157 10.429987 10 C 7.363561 5.129237 5.784020 4.237605 2.076915 11 C 6.297497 3.289568 5.639173 4.140365 1.342665 12 C 3.966731 2.904188 5.893054 2.414999 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753041 3.991195 5.464004 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242778 9.474710 4.991705 5.951245 18 C 2.538429 6.274702 8.761428 4.098535 5.466553 19 C 8.171747 11.458929 12.310122 7.975752 9.425699 20 C 3.975516 7.546836 9.489563 4.772257 6.241995 21 C 4.688368 8.631369 10.858386 6.109053 7.265606 22 C 6.059777 9.846208 11.670439 6.985917 8.199898 23 C 6.749154 10.108040 11.258224 6.768437 8.245681 24 C 6.283958 9.206169 9.946383 5.593791 7.362394 25 C 4.971845 7.897062 8.990177 4.460579 6.311564 26 C 5.203825 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603294 29 C 7.740385 3.611749 2.347312 4.930554 4.930346 30 C 6.833076 2.344152 3.602621 4.780941 4.369540 31 C 5.530507 1.355880 4.054957 3.669173 3.336038 32 H 8.282741 6.174895 6.167480 4.913653 3.115106 33 H 6.210117 2.658159 5.889412 4.680846 2.125935 34 H 4.140280 4.753595 5.716970 0.972490 3.449373 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442511 7.132033 10.548229 6.048761 6.850950 37 H 4.410667 8.648170 11.383397 6.625762 7.510005 38 H 6.753319 10.704445 12.722751 8.012559 9.057676 39 H 7.106751 9.643695 9.790057 5.760521 7.680871 40 H 4.914959 7.284189 7.969027 3.583826 5.777619 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890151 43 H 7.268921 2.557516 4.499190 5.745015 5.021920 44 H 3.696911 2.323568 6.410420 3.345464 2.051494 45 H 3.624478 3.890424 6.706645 2.569672 2.057496 46 H 4.224046 4.805363 5.409998 2.566732 5.213231 47 H 3.538556 4.577029 6.401582 3.903018 5.931652 48 H 4.648391 3.725026 4.678875 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687454 0.000000 9 N 9.805654 12.011515 7.606904 0.000000 10 C 1.318912 1.355953 6.150977 10.861365 0.000000 11 C 2.201430 1.318532 5.760398 11.720715 2.082834 12 C 2.440057 3.587216 3.289150 9.910645 3.467768 13 C 3.199077 4.419372 2.954252 9.961466 4.224324 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691602 6.888964 3.133193 10.287415 6.727059 16 C 4.971022 6.463245 1.301480 8.865702 6.188441 17 C 6.461762 8.097039 2.300805 7.744424 7.714527 18 C 5.739165 7.616706 1.376340 6.843816 7.043565 19 C 8.880914 11.094814 6.465149 1.159381 9.991054 20 C 6.218574 8.288063 2.455724 5.377842 7.513926 21 C 7.225926 9.252769 3.729503 4.819497 8.479152 22 C 7.968891 10.078050 4.867718 3.501293 9.177937 23 C 7.829002 10.035711 5.070850 2.586439 9.009760 24 C 6.910315 9.155399 4.228682 3.501697 8.107732 25 C 6.046744 8.245197 2.849258 4.820761 7.315541 26 C 3.623592 4.165871 4.410380 11.311540 4.260273 27 C 4.003124 4.542512 5.168121 11.526013 4.471464 28 C 4.966028 4.962064 6.510772 12.850487 5.126925 29 C 5.553742 5.069195 7.179011 13.910117 5.576043 30 C 5.283309 4.724746 6.658580 13.741113 5.402116 31 C 4.369134 4.260264 5.336462 12.503955 4.764625 32 H 2.094474 2.144663 6.881641 10.889342 1.077422 33 H 3.224400 2.146904 6.089141 12.468717 3.140440 34 H 3.495038 5.414610 1.963203 8.144248 4.741843 35 H 5.064004 5.867493 3.314918 10.914581 6.006617 36 H 7.349189 8.954216 3.340512 7.705569 8.580418 37 H 7.620862 9.509378 4.075697 5.620147 8.854078 38 H 8.837905 10.897287 5.825664 3.482906 10.014759 39 H 7.089011 9.347662 4.861877 3.484182 8.221005 40 H 5.505675 7.691246 2.492030 5.632210 6.768699 41 H 3.955894 4.916830 4.920316 10.751159 4.542617 42 H 6.465195 5.755095 8.247496 14.918044 6.342012 43 H 6.038549 5.194182 7.413557 14.630733 6.060859 44 H 3.283483 3.900034 3.763835 10.634473 4.106971 45 H 2.617367 4.195219 2.695275 8.931417 3.813706 46 H 5.622701 7.073841 2.924821 9.532009 6.710783 47 H 6.652375 7.841615 3.442816 10.485858 7.718582 48 H 5.881067 6.795665 4.132943 11.228256 6.762007 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054491 4.644414 4.772422 3.903910 4.683080 18 C 6.703018 4.263464 4.238715 3.656582 4.326142 19 C 10.730428 8.836417 8.881911 8.881638 9.192111 20 C 7.544257 5.242697 5.250234 4.912802 5.438270 21 C 8.530579 6.309418 6.508926 6.131035 6.725376 22 C 9.484768 7.380778 7.568032 7.321333 7.829566 23 C 9.563895 7.548906 7.585635 7.508456 7.869296 24 C 8.698716 6.687514 6.542270 6.558382 6.808799 25 C 7.652942 5.487326 5.288063 5.200208 5.508606 26 C 3.288784 2.527655 1.516856 2.516161 3.004353 27 C 4.020743 3.635618 2.525752 3.555134 3.568256 28 C 4.601419 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106091 4.334196 5.072473 5.081262 30 C 3.982183 4.384111 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701132 4.708876 5.897310 34 H 4.702448 2.635686 1.919557 2.480673 3.010680 35 H 4.635090 2.753793 2.157521 1.089632 2.153933 36 H 7.919313 5.584687 5.822190 4.936930 5.688740 37 H 8.706264 6.488311 6.815140 6.306693 7.009521 38 H 10.310799 8.253312 8.534864 8.253695 8.805586 39 H 9.002510 7.132176 6.871167 7.025580 7.144473 40 H 7.110888 4.981083 4.553577 4.566514 4.737017 41 H 4.528540 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037551 43 H 4.438191 5.042315 4.676273 5.095197 5.453680 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182667 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723103 10.259295 6.735350 27 C 4.828303 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467167 7.875497 11.878828 8.740176 29 C 6.522820 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683252 9.047373 31 C 4.499867 6.781644 6.560178 11.427218 7.714893 32 H 7.058356 8.499354 7.730627 10.101939 8.036094 33 H 5.474573 7.183825 7.018307 11.441234 8.011365 34 H 2.471885 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756133 4.032375 2.676903 4.580454 2.144324 41 H 4.848316 7.103296 6.269616 9.803106 6.921681 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684001 8.601408 13.555839 9.809053 44 H 3.044833 4.662688 4.599771 9.536056 5.744252 45 H 2.631277 3.929385 3.454796 7.854754 4.314306 46 H 2.745179 4.782772 4.140801 8.473217 5.014658 47 H 2.699150 4.526644 4.395811 9.381811 5.560741 48 H 3.427842 5.713702 5.375103 10.150661 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054216 9.000452 7.886268 6.675568 27 C 8.707198 9.619741 9.370682 8.140694 7.048271 28 C 10.084172 11.001245 10.734294 9.485972 8.414382 29 C 10.820556 11.834401 11.695286 10.506544 9.357647 30 C 10.279459 11.387152 11.408390 10.317627 9.086623 31 C 8.923404 10.050461 10.127072 9.085927 7.826821 32 H 8.961991 9.525615 9.241074 8.344312 7.703699 33 H 8.978489 10.028901 10.215419 9.381238 8.253465 34 H 5.150193 6.028441 5.845085 4.704526 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287243 9.088102 8.706870 7.420461 6.425484 42 H 11.895137 12.900329 12.735462 11.527313 10.398110 43 H 10.990088 12.148001 12.254042 11.213263 9.952420 44 H 6.707665 7.877598 8.207127 7.446373 6.198517 45 H 5.309640 6.355459 6.568330 5.797378 4.631549 46 H 6.363200 7.338810 7.212728 6.061523 4.841827 47 H 6.749454 7.894712 8.044373 7.084361 5.783813 48 H 7.780929 8.868503 8.852829 7.736649 6.467101 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140949 5.140107 5.716533 6.264114 6.259517 33 H 3.391212 4.303528 4.732789 4.444663 3.555382 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529092 9.938333 9.113070 37 H 8.325908 9.154333 10.513645 11.135362 10.472040 38 H 10.034673 10.647028 12.029430 12.830507 12.335109 39 H 8.102659 8.174851 9.471863 10.586606 10.537722 40 H 5.847107 6.099535 7.447740 8.446292 8.271489 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236265 4.262827 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360044 3.611982 4.716918 5.485406 5.324399 47 H 3.996064 4.611341 5.522887 5.913111 5.448200 48 H 2.664159 3.039033 3.795495 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720918 0.000000 33 H 2.930146 4.152623 0.000000 34 H 4.416303 5.385350 5.244198 0.000000 35 H 2.803854 7.005381 4.399699 3.489750 0.000000 36 H 7.763251 9.346554 8.018288 5.252160 5.199632 37 H 9.097926 9.409928 9.050684 5.697543 6.828509 38 H 10.983887 10.346191 10.833160 7.058331 8.936544 39 H 9.378731 8.349590 9.753911 4.965056 8.038297 40 H 7.068436 7.169754 7.725649 2.692913 5.585118 41 H 3.358287 5.065720 5.002541 3.154103 4.414042 42 H 3.376724 6.948068 5.218392 6.904250 5.946839 43 H 2.129348 6.938508 3.783357 6.532513 4.530010 44 H 2.971430 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705985 2.394658 3.255363 46 H 4.353230 7.438345 6.390445 2.554060 3.054014 47 H 4.500980 8.580167 6.691437 3.838818 2.508830 48 H 3.199624 7.596602 5.773589 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264135 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845196 10.139092 7.350624 5.424774 42 H 10.993529 12.213380 13.901204 11.568678 9.467824 43 H 9.609603 11.098066 13.062261 11.487135 9.183541 44 H 5.522800 6.718539 8.684810 7.984341 5.778374 45 H 4.826119 5.501566 7.205788 6.319649 4.273398 46 H 5.800380 6.802814 8.359032 6.286914 3.970207 47 H 5.429797 6.937244 8.818640 7.498720 5.131859 48 H 6.718276 8.072712 9.857309 7.990369 5.624815 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245732 4.714973 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372014 6.437114 6.187963 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767089 4.906080 48 H 3.316140 5.104180 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972407991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573901866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000008 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3438. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3438. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2726 373. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000197 0.000005370 0.000002041 2 9 0.000002808 0.000004141 0.000001928 3 9 -0.000002534 -0.000002214 -0.000001189 4 8 -0.000001033 -0.000001243 -0.000000586 5 7 0.000004576 -0.000001122 0.000000133 6 7 0.000004334 -0.000003561 -0.000000794 7 7 0.000007008 -0.000002869 -0.000000163 8 7 -0.000001378 0.000001233 0.000000138 9 7 -0.000003615 -0.000007187 -0.000003251 10 6 0.000006014 -0.000004553 -0.000000904 11 6 0.000006137 -0.000000930 0.000000503 12 6 0.000003039 0.000000577 0.000000609 13 6 0.000000253 0.000000743 0.000000254 14 6 -0.000001082 0.000003061 0.000001073 15 6 -0.000003847 0.000003284 0.000000740 16 6 -0.000000965 0.000003056 0.000000962 17 6 -0.000000366 0.000003831 0.000001397 18 6 -0.000001109 0.000001561 0.000000571 19 6 -0.000002974 -0.000005854 -0.000002423 20 6 -0.000001582 -0.000000301 -0.000000291 21 6 -0.000000908 -0.000000118 -0.000000147 22 6 -0.000001475 -0.000001863 -0.000000879 23 6 -0.000002679 -0.000003850 -0.000001880 24 6 -0.000003308 -0.000004077 -0.000002059 25 6 -0.000002804 -0.000002294 -0.000001258 26 6 0.000000198 0.000000873 0.000000308 27 6 -0.000001230 -0.000000736 -0.000000380 28 6 -0.000001186 -0.000000668 -0.000000364 29 6 -0.000000009 0.000001102 0.000000378 30 6 0.000001318 0.000002720 0.000001244 31 6 0.000001470 0.000002509 0.000001188 32 1 0.000006319 -0.000006381 -0.000001588 33 1 0.000006585 0.000000870 0.000001213 34 1 -0.000001246 -0.000001131 -0.000000602 35 1 -0.000000072 0.000004545 0.000001722 36 1 0.000000078 0.000004561 0.000001746 37 1 0.000000094 0.000001400 0.000000538 38 1 -0.000000830 -0.000001758 -0.000000756 39 1 -0.000004269 -0.000005631 -0.000002686 40 1 -0.000003382 -0.000002429 -0.000001380 41 1 -0.000002156 -0.000002101 -0.000001091 42 1 -0.000000083 0.000001125 0.000000390 43 1 0.000002380 0.000004066 0.000001843 44 1 0.000003892 0.000002244 0.000001367 45 1 0.000002978 0.000000057 0.000000412 46 1 -0.000004802 0.000001708 0.000000010 47 1 -0.000004746 0.000004845 0.000001202 48 1 -0.000004008 0.000003389 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007187 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000028 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -3.37D-11 DEPred=-2.01D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.05184769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.124467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902454 8.102844 6.706411 2 9 0 -1.699262 11.030208 3.033336 3 9 0 2.320418 9.171556 -0.074999 4 8 0 1.177581 8.315583 4.491132 5 7 0 1.079853 11.286273 4.981155 6 7 0 2.365027 11.070254 5.328333 7 7 0 2.159993 13.023982 4.212443 8 7 0 -0.480230 7.326223 6.511742 9 7 0 3.576370 4.014641 12.029207 10 6 0 2.968616 12.139578 4.846925 11 6 0 0.978618 12.447409 4.314625 12 6 0 0.046905 10.313630 5.240533 13 6 0 0.063551 9.133596 4.239014 14 6 0 -1.257829 8.318819 4.395546 15 6 0 -1.261736 7.089074 3.486853 16 6 0 -1.427507 7.895016 5.824000 17 6 0 -2.170457 7.374814 8.072022 18 6 0 -0.877065 7.027919 7.795428 19 6 0 2.820373 4.524984 11.313539 20 6 0 0.069200 6.385526 8.712605 21 6 0 -0.208810 6.272102 10.078865 22 6 0 0.686794 5.661108 10.934427 23 6 0 1.889666 5.153250 10.432879 24 6 0 2.180778 5.263882 9.070559 25 6 0 1.275272 5.874613 8.223265 26 6 0 0.192237 9.629925 2.811446 27 6 0 1.221013 9.172597 1.994424 28 6 0 1.316966 9.629086 0.693058 29 6 0 0.422664 10.534050 0.153060 30 6 0 -0.605849 11.000369 0.960027 31 6 0 -0.699043 10.542230 2.258835 32 1 0 4.029093 12.289068 4.964738 33 1 0 0.039478 12.822870 3.943806 34 1 0 0.993770 7.855453 5.327930 35 1 0 -2.085063 8.974382 4.124953 36 1 0 -2.727339 7.232046 8.981692 37 1 0 -1.126540 6.674976 10.482823 38 1 0 0.465351 5.580059 11.988527 39 1 0 3.109715 4.870469 8.684163 40 1 0 1.494117 5.955069 7.169089 41 1 0 1.937953 8.466324 2.381112 42 1 0 0.532949 10.865657 -0.868440 43 1 0 -1.330821 11.713280 0.596421 44 1 0 -0.907574 10.831372 5.208806 45 1 0 0.198799 9.920665 6.242960 46 1 0 -0.410940 6.452185 3.721421 47 1 0 -2.176963 6.517105 3.627393 48 1 0 -1.196997 7.386894 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848568 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647516 4.215518 4.784174 0.000000 5 N 5.382332 3.403387 5.619228 3.012420 0.000000 6 N 6.200885 4.667661 5.727394 3.114345 1.348655 7 N 7.487713 4.501031 5.766203 4.817865 2.185693 8 N 2.551119 5.225405 7.391484 2.794644 4.523113 9 N 9.328491 12.568858 13.216770 9.004159 10.429970 10 C 7.363584 5.129220 5.784000 4.237610 2.076915 11 C 6.297508 3.289559 5.639189 4.140378 1.342665 12 C 3.966748 2.904187 5.893053 2.415000 1.442322 13 C 3.993455 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789368 2.437288 3.822757 15 C 3.753031 3.991196 5.464005 2.909153 5.033136 16 C 1.731274 4.206077 7.104554 2.956332 4.300914 17 C 1.711941 6.242779 9.474714 4.991712 5.951259 18 C 2.538429 6.274699 8.761433 4.098539 5.466556 19 C 8.171748 11.458918 12.310133 7.975753 9.425685 20 C 3.975516 7.546829 9.489570 4.772260 6.241992 21 C 4.688367 8.631367 10.858397 6.109063 7.265618 22 C 6.059777 9.846204 11.670451 6.985926 8.199904 23 C 6.749154 10.108030 11.258234 6.768439 8.245669 24 C 6.283960 9.206155 9.946389 5.593785 7.362368 25 C 4.971846 7.897049 8.990181 4.460571 6.311540 26 C 5.203830 2.363852 3.615359 2.349413 2.870363 27 C 6.352179 3.613594 2.343332 2.640059 3.661709 28 C 7.502888 4.066654 1.343935 4.021204 4.603289 29 C 7.740386 3.611749 2.347312 4.930554 4.930338 30 C 6.833079 2.344152 3.602621 4.780941 4.369530 31 C 5.530511 1.355880 4.054957 3.669173 3.336030 32 H 8.282767 6.174876 6.167447 4.913655 3.115106 33 H 6.210120 2.658159 5.889447 4.680864 2.125936 34 H 4.140286 4.753593 5.716972 0.972490 3.449375 35 H 2.844579 2.359426 6.089888 3.348574 4.011809 36 H 2.442511 7.132035 10.548233 6.048768 6.850968 37 H 4.410666 8.648175 11.383411 6.625778 7.510032 38 H 6.753318 10.704444 12.722766 8.012571 9.057690 39 H 7.106752 9.643677 9.790060 5.760509 7.680830 40 H 4.914962 7.284172 7.969026 3.583807 5.777578 41 H 6.501528 4.497581 2.583818 2.247903 3.930480 42 H 8.764331 4.498189 2.587387 5.970213 5.890143 43 H 7.268924 2.557517 4.499190 5.745015 5.021909 44 H 3.696922 2.323570 6.410423 3.345464 2.051493 45 H 3.624504 3.890425 6.706641 2.569670 2.057496 46 H 4.224036 4.805364 5.410000 2.566731 5.213233 47 H 3.538539 4.577030 6.401583 3.903017 5.931651 48 H 4.648381 3.725028 4.678876 3.271169 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849094 6.687452 0.000000 9 N 9.805649 12.011501 7.606905 0.000000 10 C 1.318912 1.355953 6.150979 10.861361 0.000000 11 C 2.201429 1.318532 5.760391 11.720695 2.082834 12 C 2.440057 3.587216 3.289140 9.910626 3.467768 13 C 3.199071 4.419376 2.954249 9.961462 4.224321 14 C 4.643875 5.818384 2.463370 10.008408 5.715311 15 C 5.691596 6.888966 3.133201 10.287431 6.727055 16 C 4.971029 6.463247 1.301479 8.865704 6.188447 17 C 6.461790 8.097052 2.300805 7.744424 7.714552 18 C 5.739180 7.616710 1.376340 6.843817 7.043578 19 C 8.880911 11.094802 6.465151 1.159381 9.991052 20 C 6.218585 8.288062 2.455725 5.377842 7.513935 21 C 7.225957 9.252784 3.729505 4.819498 8.479181 22 C 7.968915 10.078060 4.867719 3.501293 9.177961 23 C 7.829003 10.035702 5.070851 2.586439 9.009761 24 C 6.910294 9.155374 4.228682 3.501697 8.107711 25 C 6.046725 8.245175 2.849258 4.820762 7.315523 26 C 3.623573 4.165871 4.410379 11.311538 4.260260 27 C 4.003102 4.542518 5.168122 11.526018 4.471449 28 C 4.966002 4.962065 6.510774 12.850493 5.126903 29 C 5.553714 5.069188 7.179012 13.910120 5.576016 30 C 5.283283 4.724733 6.658578 13.741110 5.402089 31 C 4.369113 4.260254 5.336459 12.503950 4.764604 32 H 2.094475 2.144663 6.881645 10.889345 1.077422 33 H 3.224400 2.146904 6.089131 12.468690 3.140440 34 H 3.495038 5.414617 1.963204 8.144249 4.741847 35 H 5.064000 5.867488 3.314917 10.914581 6.006611 36 H 7.349222 8.954233 3.340512 7.705569 8.580448 37 H 7.620911 9.509408 4.075700 5.620147 8.854125 38 H 8.837940 10.897306 5.825666 3.482906 10.014794 39 H 7.088970 9.347622 4.861877 3.484183 8.220964 40 H 5.505632 7.691208 2.492030 5.632210 6.768659 41 H 3.955876 4.916841 4.920319 10.751169 4.542609 42 H 6.465166 5.755087 8.247497 14.918048 6.341983 43 H 6.038524 5.194164 7.413555 14.630727 6.060831 44 H 3.283484 3.900031 3.763820 10.634447 4.106971 45 H 2.617373 4.195218 2.695265 8.931393 3.813709 46 H 5.622697 7.073847 2.924831 9.532030 6.710782 47 H 6.652371 7.841616 3.442826 10.485879 7.718579 48 H 5.881055 6.795665 4.132949 11.228273 6.761998 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438666 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866528 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892061 2.503900 1.499627 2.477757 17 C 7.054497 4.644423 4.772427 3.903910 4.683075 18 C 6.703016 4.263462 4.238716 3.656583 4.326145 19 C 10.730409 8.836400 8.881908 8.881641 9.192126 20 C 7.544249 5.242689 5.250233 4.912803 5.438278 21 C 8.530584 6.309421 6.508932 6.131037 6.725379 22 C 9.484768 7.380776 7.568035 7.321335 7.829573 23 C 9.563880 7.548891 7.585632 7.508458 7.869309 24 C 8.698687 6.687486 6.542260 6.558384 6.808818 25 C 7.652916 5.487299 5.288053 5.200210 5.508623 26 C 3.288793 2.527654 1.516856 2.516160 3.004354 27 C 4.020757 3.635617 2.525752 3.555134 3.568257 28 C 4.601432 4.770868 3.793463 4.696252 4.572380 29 C 4.613963 5.106090 4.334196 5.072474 5.081264 30 C 3.982183 4.384110 3.832060 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707957 32 H 3.122998 4.453790 5.119492 6.636143 7.564189 33 H 1.077247 2.824507 3.701144 4.708880 5.897320 34 H 4.702454 2.635683 1.919556 2.480674 3.010683 35 H 4.635087 2.753795 2.157521 1.089632 2.153933 36 H 7.919321 5.584699 5.822195 4.936930 5.688734 37 H 8.706282 6.488327 6.815151 6.306695 7.009519 38 H 10.310806 8.253316 8.534871 8.253697 8.805590 39 H 9.002470 7.132139 6.871152 7.025582 7.144497 40 H 7.110850 4.981045 4.553559 4.566515 4.737041 41 H 4.528558 3.894212 2.722211 3.780572 3.654790 42 H 5.437346 6.153091 5.413544 6.115784 6.037554 43 H 4.438186 5.042313 4.676272 5.095198 5.453682 44 H 2.639859 1.086321 2.183123 2.664019 4.134653 45 H 3.272771 1.087361 2.157213 2.846158 4.212743 46 H 6.182675 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686301 3.498573 2.163572 1.088366 48 H 5.818016 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715999 6.598284 5.684439 0.000000 20 C 3.586466 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015204 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763927 2.446766 2.417166 23 C 6.305766 5.195536 4.257386 1.427059 2.791404 24 C 5.521117 4.938254 3.753424 2.446633 2.417639 25 C 4.140473 3.761187 2.479056 3.709262 1.398247 26 C 3.835226 6.192052 5.723104 10.259294 6.735351 27 C 4.828304 7.188275 6.530943 10.535851 7.363994 28 C 6.071713 8.467170 7.875500 11.878834 8.740180 29 C 6.522821 8.911510 8.508116 12.900162 9.518456 30 C 5.828942 8.134686 7.910538 12.683249 9.047372 31 C 4.499867 6.781646 6.560178 11.427213 7.714891 32 H 7.058364 8.499384 7.730646 10.101944 8.036110 33 H 5.474570 7.183822 7.018297 11.441208 8.011350 34 H 2.471888 4.215850 3.205212 7.089148 3.804148 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718732 2.721930 4.570632 2.155747 38 H 6.851520 5.050509 4.634702 2.667381 3.396671 39 H 6.157500 5.875941 4.619400 2.667713 3.397195 40 H 3.756134 4.032378 2.676904 4.580454 2.144324 41 H 4.848318 7.103301 6.269621 9.803115 6.921688 42 H 7.580030 9.971272 9.580135 13.922538 10.586929 43 H 6.474262 8.684002 8.601407 13.555834 9.809051 44 H 3.044829 4.662690 4.599761 9.536031 5.744236 45 H 2.631283 3.929403 3.454797 7.854731 4.314297 46 H 2.745179 4.782768 4.140806 8.473237 5.014669 47 H 2.699150 4.526636 4.395814 9.381831 5.560751 48 H 3.427842 5.713698 5.375106 10.150677 6.475189 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015684 9.054221 9.000451 7.886262 6.675562 27 C 8.707207 9.619750 9.370687 8.140693 7.048270 28 C 10.084181 11.001254 10.734300 9.485974 8.414382 29 C 10.820562 11.834407 11.695289 10.506542 9.357644 30 C 10.279462 11.387154 11.408387 10.317620 9.086617 31 C 8.923407 10.050462 10.127068 9.085918 7.826813 32 H 8.962030 9.525649 9.241082 8.344296 7.703685 33 H 8.978483 10.028889 10.215396 9.381208 8.253438 34 H 5.150202 6.028448 5.845087 4.704519 3.519366 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910029 4.235248 5.267264 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136546 1.079655 41 H 8.287255 9.088114 8.706878 7.420464 6.425485 42 H 11.895144 12.900336 12.735466 11.527312 10.398109 43 H 10.990090 12.148001 12.254037 11.213254 9.952412 44 H 6.707659 7.877587 8.207104 7.446342 6.198487 45 H 5.309645 6.355456 6.568310 5.797343 4.631516 46 H 6.363206 7.338820 7.212745 6.061547 4.841850 47 H 6.749456 7.894719 8.044390 7.084387 5.783837 48 H 7.780933 8.868510 8.852843 7.736667 6.467117 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140930 5.140085 5.716501 6.264077 6.259483 33 H 3.391235 4.303558 4.732822 4.444692 3.555403 34 H 3.181807 3.591486 4.973154 5.854940 5.614966 35 H 2.709453 3.938094 4.876509 4.949464 4.038496 36 H 7.235032 8.256945 9.529095 9.938335 9.113072 37 H 8.325919 9.154345 10.513657 11.135371 10.472048 38 H 10.034681 10.647039 12.029442 12.830515 12.335113 39 H 8.102648 8.174846 9.471861 10.586601 10.537711 40 H 5.847094 6.099527 7.447735 8.446286 8.271478 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196984 5.175525 5.236268 4.262830 45 H 3.443815 4.433349 5.668926 6.124805 5.451843 46 H 3.360046 3.611984 4.716920 5.485409 5.324402 47 H 3.996065 4.611341 5.522888 5.913113 5.448201 48 H 2.664159 3.039032 3.795496 4.215040 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720893 0.000000 33 H 2.930164 4.152622 0.000000 34 H 4.416303 5.385353 5.244206 0.000000 35 H 2.803854 7.005375 4.399698 3.489751 0.000000 36 H 7.763254 9.346591 8.018285 5.252168 5.199631 37 H 9.097933 9.409986 9.050688 5.697558 6.828510 38 H 10.983891 10.346239 10.833153 7.058342 8.936544 39 H 9.378718 8.349550 9.753872 4.965044 8.038297 40 H 7.068422 7.169714 7.725614 2.692893 5.585118 41 H 3.358287 5.065704 5.002571 3.154105 4.414041 42 H 3.376724 6.948028 5.218421 6.904251 5.946838 43 H 2.129348 6.938473 3.783372 6.532513 4.530009 44 H 2.971433 5.153166 2.542281 3.533468 2.451454 45 H 4.131067 4.681275 3.705979 2.394652 3.255369 46 H 4.353232 7.438342 6.390458 2.554064 3.054014 47 H 4.500981 8.580162 6.691443 3.838822 2.508829 48 H 3.199626 7.596589 5.773605 3.653537 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264129 0.000000 38 H 4.686511 2.449511 0.000000 39 H 6.303711 4.943407 4.291270 0.000000 40 H 4.768322 4.285667 4.942264 2.466164 0.000000 41 H 8.176555 8.845211 10.139107 7.350622 5.424768 42 H 10.993531 12.213390 13.901213 11.568675 9.467819 43 H 9.609604 11.098072 13.062263 11.487123 9.183530 44 H 5.522804 6.718544 8.684804 7.984303 5.778336 45 H 4.826139 5.501588 7.205793 6.319603 4.273350 46 H 5.800374 6.802814 8.359039 6.286943 3.970237 47 H 5.429786 6.937236 8.818642 7.498754 5.131893 48 H 6.718270 8.072711 9.857314 7.990391 5.624837 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245735 4.714976 0.000000 45 H 4.478128 7.181691 6.118546 1.767179 0.000000 46 H 3.372014 6.437117 6.187966 4.651477 4.331316 47 H 4.720721 6.816601 6.074783 4.767088 4.906084 48 H 3.316138 5.104183 4.705445 4.427653 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973352511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574846365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000023 0.000005444 0.000002074 2 9 0.000002763 0.000004138 0.000001972 3 9 -0.000002585 -0.000002195 -0.000001129 4 8 -0.000000965 -0.000001270 -0.000000600 5 7 0.000004398 -0.000001355 0.000000278 6 7 0.000004438 -0.000003526 -0.000000778 7 7 0.000007201 -0.000002970 -0.000000157 8 7 -0.000001390 0.000001087 0.000000427 9 7 -0.000003479 -0.000007293 -0.000003144 10 6 0.000005905 -0.000004383 -0.000000913 11 6 0.000006214 -0.000000850 0.000000346 12 6 0.000003008 0.000000587 0.000000608 13 6 0.000000281 0.000000833 0.000000415 14 6 -0.000001030 0.000003051 0.000000939 15 6 -0.000003842 0.000003235 0.000000707 16 6 -0.000000851 0.000003002 0.000001118 17 6 -0.000000164 0.000003809 0.000001425 18 6 -0.000001057 0.000001611 0.000000301 19 6 -0.000003388 -0.000005576 -0.000002785 20 6 -0.000001621 -0.000000266 -0.000000358 21 6 -0.000000852 -0.000000116 -0.000000170 22 6 -0.000001277 -0.000001928 -0.000000911 23 6 -0.000002567 -0.000003926 -0.000001750 24 6 -0.000003387 -0.000004099 -0.000001907 25 6 -0.000002836 -0.000002312 -0.000001217 26 6 0.000000143 0.000000847 0.000000400 27 6 -0.000001105 -0.000000780 -0.000000499 28 6 -0.000001242 -0.000000567 -0.000000516 29 6 0.000000010 0.000001043 0.000000468 30 6 0.000001398 0.000002675 0.000001175 31 6 0.000001419 0.000002605 0.000001077 32 1 0.000006264 -0.000006399 -0.000001569 33 1 0.000006523 0.000000887 0.000001166 34 1 -0.000001293 -0.000001120 -0.000000613 35 1 -0.000000114 0.000004590 0.000001701 36 1 0.000000069 0.000004569 0.000001730 37 1 0.000000088 0.000001432 0.000000546 38 1 -0.000000831 -0.000001728 -0.000000796 39 1 -0.000004302 -0.000005643 -0.000002699 40 1 -0.000003398 -0.000002453 -0.000001354 41 1 -0.000002133 -0.000002117 -0.000001053 42 1 -0.000000089 0.000001108 0.000000439 43 1 0.000002374 0.000004055 0.000001853 44 1 0.000003905 0.000002253 0.000001376 45 1 0.000002981 0.000000034 0.000000387 46 1 -0.000004804 0.000001723 0.000000021 47 1 -0.000004754 0.000004858 0.000001216 48 1 -0.000004004 0.000003398 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007293 RMS 0.000002682 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 0.000000047 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 4.50D-11 DEPred=-5.12D-12 R=-8.79D+00 Trust test=-8.79D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.40875667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000049 0.000004 NO Predicted change in Energy=-2.860945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902436 8.102889 6.706429 2 9 0 -1.699286 11.030186 3.033306 3 9 0 2.320444 9.171560 -0.074980 4 8 0 1.177587 8.315618 4.491152 5 7 0 1.079825 11.286296 4.981163 6 7 0 2.364985 11.070299 5.328407 7 7 0 2.159986 13.023989 4.212445 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576363 4.014575 12.029169 10 6 0 2.968588 12.139613 4.846993 11 6 0 0.978611 12.447409 4.314590 12 6 0 0.046873 10.313653 5.240526 13 6 0 0.063545 9.133612 4.239017 14 6 0 -1.257824 8.318817 4.395546 15 6 0 -1.261708 7.089064 3.486863 16 6 0 -1.427503 7.895023 5.824003 17 6 0 -2.170437 7.374858 8.072038 18 6 0 -0.877056 7.027934 7.795432 19 6 0 2.820368 4.524933 11.313509 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208771 6.272152 10.078872 22 6 0 0.686829 5.661141 10.934426 23 6 0 1.889665 5.153218 10.432859 24 6 0 2.180746 5.263801 9.070528 25 6 0 1.275244 5.874550 8.223243 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221024 9.172607 1.994435 28 6 0 1.316980 9.629083 0.693065 29 6 0 0.422668 10.534028 0.153051 30 6 0 -0.605857 11.000340 0.960006 31 6 0 -0.699054 10.542214 2.258818 32 1 0 4.029057 12.289116 4.964851 33 1 0 0.039485 12.822849 3.943716 34 1 0 0.993770 7.855480 5.327945 35 1 0 -2.085065 8.974367 4.124944 36 1 0 -2.727311 7.232105 8.981716 37 1 0 -1.126472 6.675078 10.482844 38 1 0 0.465411 5.580130 11.988534 39 1 0 3.109655 4.870338 8.684118 40 1 0 1.494063 5.954969 7.169058 41 1 0 1.937972 8.466349 2.381137 42 1 0 0.532956 10.865625 -0.868452 43 1 0 -1.330837 11.713236 0.596386 44 1 0 -0.907606 10.831391 5.208777 45 1 0 0.198750 9.920696 6.242959 46 1 0 -0.410905 6.452190 3.721442 47 1 0 -2.176928 6.517084 3.627401 48 1 0 -1.196966 7.386877 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848553 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382287 3.403410 5.619237 3.012406 0.000000 6 N 6.200821 4.667697 5.727459 3.114350 1.348655 7 N 7.487676 4.501066 5.766192 4.817836 2.185693 8 N 2.551119 5.225417 7.391476 2.794645 4.523124 9 N 9.328489 12.568884 13.216741 9.004155 10.430006 10 C 7.363529 5.129262 5.784051 4.237598 2.076915 11 C 6.297481 3.289581 5.639151 4.140345 1.342665 12 C 3.966708 2.904189 5.893055 2.414998 1.442322 13 C 3.993439 2.856275 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437289 3.822758 15 C 3.753056 3.991194 5.464003 2.909157 5.033136 16 C 1.731274 4.206079 7.104551 2.956329 4.300907 17 C 1.711941 6.242775 9.474706 4.991697 5.951223 18 C 2.538429 6.274706 8.761422 4.098530 5.466547 19 C 8.171747 11.458942 12.310107 7.975749 9.425716 20 C 3.975516 7.546843 9.489555 4.772253 6.241996 21 C 4.688369 8.631369 10.858370 6.109039 7.265587 22 C 6.059778 9.846212 11.670422 6.985905 8.199886 23 C 6.749153 10.108052 11.258211 6.768434 8.245694 24 C 6.283957 9.206188 9.946376 5.593800 7.362429 25 C 4.971843 7.897079 8.990173 4.460589 6.311597 26 C 5.203819 2.363852 3.615359 2.349414 2.870373 27 C 6.352173 3.613595 2.343332 2.640059 3.661716 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740382 3.611749 2.347312 4.930554 4.930358 30 C 6.833072 2.344152 3.602620 4.780941 4.369554 31 C 5.530501 1.355880 4.054957 3.669173 3.336050 32 H 8.282703 6.174924 6.167528 4.913650 3.115106 33 H 6.210113 2.658159 5.889364 4.680822 2.125935 34 H 4.140271 4.753596 5.716968 0.972490 3.449370 35 H 2.844580 2.359426 6.089889 3.348575 4.011814 36 H 2.442512 7.132029 10.548225 6.048751 6.850924 37 H 4.410669 8.648162 11.383378 6.625740 7.509964 38 H 6.753321 10.704445 12.722731 8.012541 9.057653 39 H 7.106749 9.643720 9.790054 5.760539 7.680925 40 H 4.914955 7.284212 7.969030 3.583853 5.777674 41 H 6.501522 4.497581 2.583819 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890164 43 H 7.268916 2.557516 4.499190 5.745015 5.021936 44 H 3.696894 2.323564 6.410416 3.345464 2.051494 45 H 3.624442 3.890422 6.706649 2.569673 2.057494 46 H 4.224060 4.805362 5.409996 2.566735 5.213229 47 H 3.538580 4.577028 6.401580 3.903020 5.931652 48 H 4.648404 3.725025 4.678874 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849089 6.687458 0.000000 9 N 9.805656 12.011530 7.606902 0.000000 10 C 1.318912 1.355953 6.150974 10.861367 0.000000 11 C 2.201429 1.318532 5.760406 11.720740 2.082834 12 C 2.440057 3.587216 3.289162 9.910669 3.467768 13 C 3.199086 4.419367 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691610 6.888962 3.133182 10.287392 6.727065 16 C 4.971012 6.463241 1.301480 8.865701 6.188433 17 C 6.461722 8.097019 2.300805 7.744424 7.714492 18 C 5.739142 7.616699 1.376340 6.843815 7.043545 19 C 8.880914 11.094826 6.465147 1.159381 9.991053 20 C 6.218558 8.288061 2.455723 5.377841 7.513910 21 C 7.225881 9.252745 3.729502 4.819497 8.479108 22 C 7.968854 10.078033 4.867716 3.501293 9.177900 23 C 7.828997 10.035719 5.070848 2.586439 9.009755 24 C 6.910342 9.155431 4.228681 3.501696 8.107757 25 C 6.046769 8.245226 2.849257 4.820761 7.315565 26 C 3.623618 4.165872 4.410382 11.311541 4.260293 27 C 4.003155 4.542506 5.168118 11.526005 4.471486 28 C 4.966066 4.962064 6.510769 12.850477 5.126957 29 C 5.553782 5.069207 7.179010 13.910113 5.576083 30 C 5.283345 4.724765 6.658581 13.741116 5.402154 31 C 4.369164 4.260279 5.336465 12.503961 4.764654 32 H 2.094474 2.144663 6.881633 10.889332 1.077422 33 H 3.224400 2.146904 6.089154 12.468751 3.140440 34 H 3.495038 5.414599 1.963202 8.144247 4.741836 35 H 5.064011 5.867500 3.314919 10.914582 6.006625 36 H 7.349141 8.954191 3.340512 7.705569 8.580374 37 H 7.620791 9.509332 4.075695 5.620148 8.854009 38 H 8.837852 10.897256 5.825662 3.482906 10.014705 39 H 7.089065 9.347714 4.861877 3.484181 8.221058 40 H 5.505733 7.691298 2.492031 5.632210 6.768754 41 H 3.955919 4.916814 4.920312 10.751146 4.542630 42 H 6.465237 5.755109 8.247495 14.918038 6.342055 43 H 6.038584 5.194209 7.413560 14.630739 6.060900 44 H 3.283481 3.900037 3.763855 10.634506 4.106971 45 H 2.617358 4.195219 2.695287 8.931448 3.813700 46 H 5.622707 7.073833 2.924806 9.531979 6.710784 47 H 6.652381 7.841615 3.442803 10.485830 7.718586 48 H 5.881082 6.795664 4.132933 11.228232 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438649 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054481 4.644399 4.772415 3.903911 4.683087 18 C 6.703019 4.263465 4.238714 3.656581 4.326137 19 C 10.730450 8.836440 8.881916 8.881634 9.192090 20 C 7.544266 5.242708 5.250235 4.912799 5.438259 21 C 8.530570 6.309412 6.508918 6.131031 6.725371 22 C 9.484766 7.380779 7.568027 7.321329 7.829557 23 C 9.563914 7.548926 7.585639 7.508452 7.869277 24 C 8.698752 6.687550 6.542283 6.558379 6.808773 25 C 7.652976 5.487361 5.288076 5.200206 5.508581 26 C 3.288773 2.527655 1.516856 2.516160 3.004352 27 C 4.020723 3.635618 2.525752 3.555134 3.568256 28 C 4.601402 4.770871 3.793463 4.696252 4.572377 29 C 4.613947 5.106093 4.334196 5.072473 5.081260 30 C 3.982183 4.384113 3.832061 4.406650 4.702470 31 C 3.266577 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701115 4.708871 5.897297 34 H 4.702438 2.635691 1.919557 2.480670 3.010674 35 H 4.635094 2.753792 2.157521 1.089632 2.153933 36 H 7.919300 5.584670 5.822182 4.936931 5.688749 37 H 8.706236 6.488287 6.815123 6.306689 7.009524 38 H 10.310786 8.253304 8.534854 8.253691 8.805580 39 H 9.002563 7.132225 6.871187 7.025577 7.144441 40 H 7.110939 4.981136 4.553602 4.566512 4.736983 41 H 4.528516 3.894212 2.722211 3.780572 3.654791 42 H 5.437332 6.153094 5.413544 6.115783 6.037549 43 H 4.438198 5.042316 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183123 2.664024 4.134657 45 H 3.272777 1.087361 2.157212 2.846148 4.212736 46 H 6.182656 4.174695 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818003 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709261 1.398247 26 C 3.835225 6.192044 5.723101 10.259296 6.735349 27 C 4.828302 7.188266 6.530936 10.535839 7.363984 28 C 6.071710 8.467163 7.875492 11.878819 8.740170 29 C 6.522819 8.911505 8.508111 12.900155 9.518451 30 C 5.828942 8.134681 7.910538 12.683254 9.047373 31 C 4.499867 6.781641 6.560179 11.427224 7.714895 32 H 7.058345 8.499310 7.730599 10.101926 8.036069 33 H 5.474577 7.183830 7.018319 11.441266 8.011384 34 H 2.471882 4.215834 3.205201 7.089146 3.804141 35 H 2.117587 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803094 6.921673 42 H 7.580028 9.971267 9.580130 13.922529 10.586923 43 H 6.474262 8.683999 8.601409 13.555845 9.809056 44 H 3.044840 4.662685 4.599783 9.536087 5.744272 45 H 2.631268 3.929360 3.454794 7.854783 4.314318 46 H 2.745178 4.782778 4.140794 8.473189 5.014642 47 H 2.699150 4.526656 4.395806 9.381785 5.560728 48 H 3.427843 5.713708 5.375099 10.150639 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000452 7.886276 6.675577 27 C 8.707185 9.619729 9.370675 8.140694 7.048273 28 C 10.084160 11.001232 10.734287 9.485971 8.414382 29 C 10.820547 11.834392 11.695283 10.506546 9.357650 30 C 10.279453 11.387148 11.408392 10.317635 9.086632 31 C 8.923399 10.050458 10.127077 9.085939 7.826833 32 H 8.961933 9.525563 9.241057 8.344332 7.703717 33 H 8.978497 10.028915 10.215448 9.381279 8.253503 34 H 5.150179 6.028430 5.845083 4.704534 3.519384 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287227 9.088085 8.706858 7.420458 6.425482 42 H 11.895128 12.900320 12.735457 11.527314 10.398112 43 H 10.990085 12.147999 12.254047 11.213273 9.952430 44 H 6.707672 7.877611 8.207156 7.446415 6.198558 45 H 5.309631 6.355461 6.568356 5.797423 4.631594 46 H 6.363191 7.338795 7.212702 6.061489 4.841795 47 H 6.749453 7.894704 8.044350 7.084325 5.783779 48 H 7.780924 8.868493 8.852810 7.736623 6.467078 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140975 5.140141 5.716580 6.264167 6.259565 33 H 3.391182 4.303487 4.732744 4.444623 3.555353 34 H 3.181806 3.591483 4.973152 5.854938 5.614966 35 H 2.709453 3.938095 4.876510 4.949464 4.038496 36 H 7.235022 8.256936 9.529088 9.938329 9.113067 37 H 8.325893 9.154314 10.513628 11.135347 10.472028 38 H 10.034662 10.647011 12.029414 12.830494 12.335101 39 H 8.102674 8.174858 9.471867 10.586614 10.537736 40 H 5.847125 6.099546 7.447748 8.446302 8.271503 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236260 4.262822 45 H 3.443817 4.433355 5.668932 6.124810 5.451845 46 H 3.360044 3.611982 4.716916 5.485404 5.324397 47 H 3.996064 4.611341 5.522885 5.913109 5.448197 48 H 2.664158 3.039032 3.795493 4.215035 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720954 0.000000 33 H 2.930123 4.152623 0.000000 34 H 4.416303 5.385344 5.244188 0.000000 35 H 2.803854 7.005390 4.399701 3.489748 0.000000 36 H 7.763247 9.346500 8.018293 5.252151 5.199634 37 H 9.097914 9.409843 9.050676 5.697523 6.828508 38 H 10.983881 10.346119 10.833166 7.058316 8.936545 39 H 9.378749 8.349641 9.753963 4.965073 8.038299 40 H 7.068454 7.169807 7.725698 2.692941 5.585119 41 H 3.358287 5.065744 5.002500 3.154101 4.414042 42 H 3.376724 6.948127 5.218353 6.904249 5.946839 43 H 2.129348 6.938558 3.783338 6.532513 4.530009 44 H 2.971426 5.153165 2.542295 3.533480 2.451457 45 H 4.131067 4.681263 3.705992 2.394665 3.255356 46 H 4.353228 7.438349 6.390427 2.554053 3.054014 47 H 4.500978 8.580174 6.691429 3.838812 2.508830 48 H 3.199622 7.596620 5.773570 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264144 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845175 10.139071 7.350626 5.424783 42 H 10.993526 12.213366 13.901191 11.568684 9.467832 43 H 9.609601 11.098056 13.062256 11.487151 9.183557 44 H 5.522794 6.718529 8.684816 7.984394 5.778426 45 H 4.826090 5.501534 7.205779 6.319711 4.273463 46 H 5.800387 6.802814 8.359021 6.286872 3.970162 47 H 5.429812 6.937255 8.818638 7.498675 5.131811 48 H 6.718285 8.072714 9.857302 7.990337 5.624784 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478134 7.181696 6.118547 1.767180 0.000000 46 H 3.372013 6.437112 6.187960 4.651482 4.331312 47 H 4.720722 6.816596 6.074777 4.767093 4.906074 48 H 3.316140 5.104177 4.705439 4.427654 4.776657 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971687531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573181435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000015 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 997. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1364 31. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000086 0.000005428 0.000002040 2 9 0.000002842 0.000004153 0.000001866 3 9 -0.000002466 -0.000002240 -0.000001235 4 8 -0.000001099 -0.000001249 -0.000000642 5 7 0.000004737 -0.000001094 -0.000000079 6 7 0.000004289 -0.000003507 -0.000000654 7 7 0.000007038 -0.000002887 -0.000000196 8 7 -0.000001499 0.000001266 0.000000278 9 7 -0.000003597 -0.000007214 -0.000003199 10 6 0.000006024 -0.000004598 -0.000000974 11 6 0.000006031 -0.000000873 0.000000746 12 6 0.000003029 0.000000505 0.000000593 13 6 0.000000275 0.000000703 0.000000211 14 6 -0.000001129 0.000003047 0.000001014 15 6 -0.000003827 0.000003298 0.000000745 16 6 -0.000000730 0.000002964 0.000000968 17 6 -0.000000324 0.000003735 0.000001397 18 6 -0.000001008 0.000001612 0.000000464 19 6 -0.000003058 -0.000005758 -0.000002572 20 6 -0.000001611 -0.000000292 -0.000000305 21 6 -0.000000903 -0.000000110 -0.000000185 22 6 -0.000001418 -0.000001894 -0.000000902 23 6 -0.000002635 -0.000003903 -0.000001808 24 6 -0.000003281 -0.000004098 -0.000001975 25 6 -0.000002861 -0.000002265 -0.000001250 26 6 0.000000167 0.000000921 0.000000318 27 6 -0.000001224 -0.000000727 -0.000000369 28 6 -0.000001240 -0.000000659 -0.000000255 29 6 -0.000000015 0.000001125 0.000000343 30 6 0.000001340 0.000002708 0.000001241 31 6 0.000001448 0.000002499 0.000001240 32 1 0.000006328 -0.000006375 -0.000001604 33 1 0.000006573 0.000000847 0.000001207 34 1 -0.000001232 -0.000001154 -0.000000547 35 1 -0.000000095 0.000004555 0.000001735 36 1 0.000000057 0.000004589 0.000001741 37 1 0.000000088 0.000001385 0.000000548 38 1 -0.000000844 -0.000001749 -0.000000761 39 1 -0.000004284 -0.000005623 -0.000002698 40 1 -0.000003369 -0.000002430 -0.000001368 41 1 -0.000002156 -0.000002107 -0.000001115 42 1 -0.000000096 0.000001129 0.000000387 43 1 0.000002381 0.000004061 0.000001840 44 1 0.000003877 0.000002225 0.000001341 45 1 0.000002973 0.000000111 0.000000445 46 1 -0.000004802 0.000001708 0.000000017 47 1 -0.000004757 0.000004829 0.000001196 48 1 -0.000004022 0.000003402 0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007214 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000039 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= -4.32D-11 DEPred=-2.86D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.17037970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718340D-03 Quartic linear search produced a step of -0.15963. Iteration 1 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 -0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 0.00000 0.00000 2.21683 A15 1.97148 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 0.00000 1.88541 A18 1.93254 -0.00000 -0.00000 0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 -0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 -0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14659 A42 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 -0.00000 -0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 -0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 -0.00000 -0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 -0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 0.00000 -0.00000 0.00000 0.00000 2.13474 A68 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 0.00000 -0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 -0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 0.00000 -0.00000 0.00000 0.00000 2.06848 A73 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 -0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 -0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 0.00000 -0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 -0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 0.00000 -0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 -0.00000 0.00000 0.00000 2.15150 A84 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D2 3.13298 -0.00000 -0.00000 0.00000 -0.00000 3.13298 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 -0.00000 -0.00000 -0.00000 -0.00000 -3.12076 D5 1.24164 -0.00000 -0.00000 0.00000 -0.00000 1.24163 D6 -0.85335 -0.00000 -0.00000 0.00000 -0.00000 -0.85335 D7 -2.93645 -0.00000 -0.00000 0.00000 -0.00000 -2.93645 D8 0.00644 -0.00000 -0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 -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 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.487855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902438 8.102882 6.706425 2 9 0 -1.699282 11.030191 3.033311 3 9 0 2.320437 9.171560 -0.074985 4 8 0 1.177586 8.315612 4.491147 5 7 0 1.079830 11.286290 4.981164 6 7 0 2.364992 11.070289 5.328400 7 7 0 2.159991 13.023985 4.212449 8 7 0 -0.480229 7.326217 6.511738 9 7 0 3.576365 4.014591 12.029178 10 6 0 2.968594 12.139604 4.846987 11 6 0 0.978615 12.447407 4.314598 12 6 0 0.046878 10.313648 5.240527 13 6 0 0.063546 9.133609 4.239015 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261712 7.089065 3.486860 16 6 0 -1.427503 7.895021 5.824001 17 6 0 -2.170440 7.374850 8.072035 18 6 0 -0.877057 7.027931 7.795430 19 6 0 2.820370 4.524945 11.313515 20 6 0 0.069206 6.385527 8.712602 21 6 0 -0.208777 6.272145 10.078871 22 6 0 0.686824 5.661138 10.934426 23 6 0 1.889665 5.153226 10.432863 24 6 0 2.180751 5.263815 9.070533 25 6 0 1.275249 5.874560 8.223246 26 6 0 0.192235 9.629929 2.811445 27 6 0 1.221020 9.172605 1.994432 28 6 0 1.316975 9.629084 0.693063 29 6 0 0.422665 10.534033 0.153052 30 6 0 -0.605857 11.000347 0.960010 31 6 0 -0.699054 10.542218 2.258821 32 1 0 4.029065 12.289104 4.964839 33 1 0 0.039487 12.822851 3.943732 34 1 0 0.993770 7.855474 5.327940 35 1 0 -2.085065 8.974367 4.124944 36 1 0 -2.727316 7.232096 8.981711 37 1 0 -1.126483 6.675063 10.482840 38 1 0 0.465402 5.580121 11.988533 39 1 0 3.109665 4.870360 8.684126 40 1 0 1.494072 5.954984 7.169063 41 1 0 1.937967 8.466344 2.381131 42 1 0 0.532952 10.865632 -0.868451 43 1 0 -1.330836 11.713245 0.596393 44 1 0 -0.907601 10.831388 5.208781 45 1 0 0.198757 9.920688 6.242959 46 1 0 -0.410909 6.452189 3.721437 47 1 0 -2.176933 6.517086 3.627398 48 1 0 -1.196970 7.386879 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848555 0.000000 3 F 8.626008 5.410560 0.000000 4 O 4.647505 4.215518 4.784174 0.000000 5 N 5.382293 3.403408 5.619238 3.012407 0.000000 6 N 6.200829 4.667694 5.727454 3.114349 1.348655 7 N 7.487681 4.501063 5.766196 4.817839 2.185693 8 N 2.551119 5.225416 7.391478 2.794645 4.523121 9 N 9.328490 12.568879 13.216749 9.004157 10.429995 10 C 7.363535 5.129258 5.784047 4.237599 2.076915 11 C 6.297484 3.289579 5.639158 4.140349 1.342665 12 C 3.966713 2.904189 5.893056 2.414998 1.442322 13 C 3.993441 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066288 5.789367 2.437289 3.822759 15 C 3.753053 3.991197 5.464002 2.909155 5.033137 16 C 1.731274 4.206080 7.104551 2.956330 4.300907 17 C 1.711941 6.242775 9.474707 4.991700 5.951227 18 C 2.538429 6.274705 8.761424 4.098533 5.466546 19 C 8.171747 11.458938 12.310114 7.975751 9.425706 20 C 3.975516 7.546841 9.489558 4.772256 6.241993 21 C 4.688368 8.631368 10.858375 6.109044 7.265588 22 C 6.059778 9.846210 11.670428 6.985909 8.199885 23 C 6.749153 10.108048 11.258217 6.768437 8.245686 24 C 6.283958 9.206183 9.946381 5.593799 7.362416 25 C 4.971844 7.897075 8.990176 4.460588 6.311585 26 C 5.203820 2.363852 3.615359 2.349414 2.870373 27 C 6.352173 3.613594 2.343332 2.640059 3.661716 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740382 3.611749 2.347312 4.930554 4.930357 30 C 6.833072 2.344152 3.602621 4.780941 4.369552 31 C 5.530501 1.355880 4.054957 3.669173 3.336049 32 H 8.282711 6.174919 6.167521 4.913649 3.115106 33 H 6.210113 2.658160 5.889376 4.680826 2.125935 34 H 4.140274 4.753596 5.716968 0.972490 3.449370 35 H 2.844579 2.359428 6.089888 3.348575 4.011816 36 H 2.442512 7.132029 10.548226 6.048754 6.850929 37 H 4.410668 8.648163 11.383384 6.625747 7.509972 38 H 6.753320 10.704444 12.722738 8.012547 9.057654 39 H 7.106750 9.643714 9.790058 5.760536 7.680906 40 H 4.914957 7.284208 7.969032 3.583847 5.777657 41 H 6.501522 4.497581 2.583818 2.247903 3.930479 42 H 8.764328 4.498188 2.587387 5.970213 5.890163 43 H 7.268917 2.557516 4.499190 5.745015 5.021934 44 H 3.696898 2.323565 6.410417 3.345464 2.051494 45 H 3.624449 3.890423 6.706649 2.569673 2.057495 46 H 4.224057 4.805365 5.409996 2.566733 5.213229 47 H 3.538575 4.577031 6.401579 3.903019 5.931652 48 H 4.648401 3.725028 4.678872 3.271171 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849087 6.687455 0.000000 9 N 9.805648 12.011518 7.606903 0.000000 10 C 1.318912 1.355953 6.150973 10.861358 0.000000 11 C 2.201429 1.318532 5.760403 11.720727 2.082834 12 C 2.440057 3.587216 3.289158 9.910660 3.467768 13 C 3.199085 4.419368 2.954256 9.961470 4.224327 14 C 4.643881 5.818385 2.463368 10.008402 5.715316 15 C 5.691608 6.888963 3.133185 10.287399 6.727063 16 C 4.971013 6.463242 1.301480 8.865701 6.188434 17 C 6.461729 8.097022 2.300805 7.744424 7.714498 18 C 5.739145 7.616698 1.376340 6.843816 7.043547 19 C 8.880906 11.094816 6.465148 1.159381 9.991045 20 C 6.218558 8.288058 2.455724 5.377841 7.513910 21 C 7.225887 9.252746 3.729502 4.819497 8.479114 22 C 7.968857 10.078032 4.867717 3.501293 9.177903 23 C 7.828992 10.035711 5.070849 2.586439 9.009749 24 C 6.910329 9.155417 4.228682 3.501697 8.107744 25 C 6.046758 8.245214 2.849258 4.820761 7.315554 26 C 3.623614 4.165873 4.410382 11.311541 4.260290 27 C 4.003151 4.542509 5.168119 11.526010 4.471483 28 C 4.966061 4.962067 6.510770 12.850482 5.126952 29 C 5.553776 5.069207 7.179011 13.910116 5.576077 30 C 5.283339 4.724763 6.658581 13.741116 5.402148 31 C 4.369159 4.260278 5.336465 12.503960 4.764650 32 H 2.094474 2.144663 6.881633 10.889324 1.077422 33 H 3.224400 2.146904 6.089150 12.468737 3.140440 34 H 3.495037 5.414600 1.963203 8.144248 4.741836 35 H 5.064011 5.867501 3.314919 10.914582 6.006625 36 H 7.349150 8.954195 3.340512 7.705569 8.580382 37 H 7.620805 9.509339 4.075695 5.620147 8.854022 38 H 8.837859 10.897258 5.825663 3.482906 10.014712 39 H 7.089045 9.347695 4.861877 3.484182 8.221037 40 H 5.505714 7.691280 2.492031 5.632210 6.768735 41 H 3.955916 4.916820 4.920313 10.751152 4.542629 42 H 6.465231 5.755109 8.247496 14.918042 6.342049 43 H 6.038579 5.194206 7.413560 14.630738 6.060894 44 H 3.283481 3.900036 3.763850 10.634495 4.106971 45 H 2.617360 4.195219 2.695282 8.931437 3.813702 46 H 5.622705 7.073834 2.924809 9.531988 6.710782 47 H 6.652379 7.841616 3.442806 10.485839 7.718585 48 H 5.881079 6.795666 4.132935 11.228239 6.762016 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549942 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054482 4.644402 4.772417 3.903910 4.683085 18 C 6.703017 4.263464 4.238714 3.656582 4.326138 19 C 10.730439 8.836432 8.881915 8.881636 9.192096 20 C 7.544260 5.242704 5.250235 4.912800 5.438262 21 C 8.530569 6.309411 6.508920 6.131032 6.725372 22 C 9.484762 7.380777 7.568028 7.321331 7.829560 23 C 9.563904 7.548919 7.585638 7.508453 7.869283 24 C 8.698738 6.687539 6.542280 6.558381 6.808781 25 C 7.652963 5.487350 5.288074 5.200207 5.508588 26 C 3.288776 2.527655 1.516856 2.516161 3.004353 27 C 4.020729 3.635618 2.525752 3.555134 3.568255 28 C 4.601408 4.770871 3.793463 4.696251 4.572377 29 C 4.613951 5.106093 4.334196 5.072473 5.081261 30 C 3.982185 4.384113 3.832061 4.406651 4.702472 31 C 3.266579 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119503 6.636150 7.564201 33 H 1.077247 2.824506 3.701119 4.708873 5.897301 34 H 4.702440 2.635690 1.919557 2.480671 3.010674 35 H 4.635096 2.753794 2.157522 1.089632 2.153933 36 H 7.919301 5.584673 5.822184 4.936931 5.688747 37 H 8.706240 6.488291 6.815127 6.306690 7.009523 38 H 10.310785 8.253303 8.534857 8.253692 8.805582 39 H 9.002544 7.132210 6.871183 7.025579 7.144450 40 H 7.110923 4.981121 4.553596 4.566513 4.736993 41 H 4.528522 3.894213 2.722211 3.780571 3.654788 42 H 5.437336 6.153094 5.413544 6.115783 6.037550 43 H 4.438199 5.042316 4.676273 5.095198 5.453680 44 H 2.639866 1.086321 2.183123 2.664025 4.134657 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182659 4.174694 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818006 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192045 5.723101 10.259296 6.735350 27 C 4.828302 7.188267 6.530937 10.535843 7.363987 28 C 6.071711 8.467164 7.875494 11.878824 8.740172 29 C 6.522820 8.911505 8.508113 12.900158 9.518453 30 C 5.828942 8.134682 7.910538 12.683254 9.047374 31 C 4.499867 6.781641 6.560179 11.427222 7.714895 32 H 7.058347 8.499318 7.730603 10.101920 8.036071 33 H 5.474576 7.183828 7.018315 11.441253 8.011377 34 H 2.471883 4.215837 3.205204 7.089147 3.804143 35 H 2.117586 4.259727 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825318 2.718737 2.721929 4.570632 2.155747 38 H 6.851518 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580455 2.144324 41 H 4.848315 7.103292 6.269612 9.803100 6.921676 42 H 7.580028 9.971267 9.580131 13.922532 10.586925 43 H 6.474262 8.683999 8.601409 13.555843 9.809055 44 H 3.044839 4.662685 4.599779 9.536077 5.744266 45 H 2.631269 3.929365 3.454792 7.854772 4.314313 46 H 2.745178 4.782776 4.140796 8.473198 5.014647 47 H 2.699151 4.526654 4.395808 9.381794 5.560733 48 H 3.427842 5.713707 5.375100 10.150646 6.475174 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015672 9.054211 9.000453 7.886275 6.675576 27 C 8.707189 9.619733 9.370679 8.140696 7.048275 28 C 10.084164 11.001237 10.734291 9.485974 8.414384 29 C 10.820549 11.834395 11.695285 10.506548 9.357651 30 C 10.279455 11.387149 11.408392 10.317634 9.086631 31 C 8.923400 10.050459 10.127076 9.085937 7.826831 32 H 8.961942 9.525569 9.241053 8.344319 7.703706 33 H 8.978492 10.028907 10.215436 9.381265 8.253491 34 H 5.150184 6.028434 5.845085 4.704533 3.519383 35 H 6.802331 8.064112 8.377915 7.511607 6.139756 36 H 2.910034 4.235251 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287232 9.088091 8.706864 7.420461 6.425485 42 H 11.895131 12.900323 12.735460 11.527316 10.398114 43 H 10.990085 12.147999 12.254046 11.213272 9.952428 44 H 6.707669 7.877606 8.207146 7.446403 6.198546 45 H 5.309630 6.355458 6.568346 5.797409 4.631580 46 H 6.363193 7.338800 7.212710 6.061498 4.841804 47 H 6.749454 7.894707 8.044357 7.084336 5.783789 48 H 7.780925 8.868496 8.852816 7.736631 6.467084 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140971 5.140135 5.716573 6.264159 6.259557 33 H 3.391189 4.303497 4.732756 4.444634 3.555361 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709453 3.938094 4.876509 4.949464 4.038497 36 H 7.235024 8.256937 9.529089 9.938330 9.113067 37 H 8.325897 9.154319 10.513633 11.135351 10.472031 38 H 10.034665 10.647016 12.029419 12.830498 12.335103 39 H 8.102672 8.174858 9.471869 10.586614 10.537734 40 H 5.847122 6.099545 7.447748 8.446302 8.271501 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175518 5.236261 4.262823 45 H 3.443817 4.433354 5.668932 6.124810 5.451845 46 H 3.360045 3.611982 4.716917 5.485406 5.324400 47 H 3.996064 4.611339 5.522885 5.913109 5.448199 48 H 2.664159 3.039030 3.795493 4.215036 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720948 0.000000 33 H 2.930129 4.152623 0.000000 34 H 4.416303 5.385344 5.244189 0.000000 35 H 2.803854 7.005390 4.399704 3.489749 0.000000 36 H 7.763247 9.346511 8.018290 5.252154 5.199633 37 H 9.097916 9.409860 9.050676 5.697529 6.828508 38 H 10.983882 10.346130 10.833160 7.058322 8.936544 39 H 9.378746 8.349620 9.753946 4.965069 8.038299 40 H 7.068451 7.169788 7.725683 2.692935 5.585119 41 H 3.358287 5.065741 5.002510 3.154101 4.414041 42 H 3.376724 6.948118 5.218363 6.904249 5.946839 43 H 2.129348 6.938550 3.783344 6.532513 4.530010 44 H 2.971427 5.153165 2.542293 3.533478 2.451459 45 H 4.131068 4.681264 3.705990 2.394664 3.255358 46 H 4.353231 7.438346 6.390432 2.554052 3.054014 47 H 4.500980 8.580172 6.691432 3.838812 2.508829 48 H 3.199624 7.596616 5.773577 3.653528 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264142 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768314 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845181 10.139078 7.350628 5.424783 42 H 10.993526 12.213370 13.901195 11.568685 9.467832 43 H 9.609600 11.098058 13.062256 11.487148 9.183554 44 H 5.522795 6.718530 8.684812 7.984379 5.778412 45 H 4.826095 5.501540 7.205779 6.319692 4.273444 46 H 5.800386 6.802814 8.359024 6.286884 3.970175 47 H 5.429809 6.937253 8.818640 7.498688 5.131824 48 H 6.718283 8.072713 9.857305 7.990346 5.624793 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245728 4.714969 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372012 6.437114 6.187963 4.651482 4.331311 47 H 4.720719 6.816597 6.074780 4.767094 4.906075 48 H 3.316137 5.104179 4.705442 4.427655 4.776657 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971436944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572930874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1338 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000005438 0.000002027 2 9 0.000002845 0.000004113 0.000001890 3 9 -0.000002475 -0.000002225 -0.000001227 4 8 -0.000001050 -0.000001285 -0.000000607 5 7 0.000004674 -0.000001098 0.000000039 6 7 0.000004140 -0.000003578 -0.000000826 7 7 0.000007061 -0.000002866 -0.000000323 8 7 -0.000001544 0.000001183 0.000000471 9 7 -0.000003605 -0.000007219 -0.000003253 10 6 0.000006067 -0.000004481 -0.000000800 11 6 0.000006044 -0.000001073 0.000000689 12 6 0.000003083 0.000000633 0.000000626 13 6 0.000000280 0.000000764 0.000000224 14 6 -0.000001100 0.000003088 0.000000933 15 6 -0.000003859 0.000003273 0.000000713 16 6 -0.000000622 0.000002917 0.000001113 17 6 -0.000000179 0.000003787 0.000001479 18 6 -0.000000874 0.000001581 0.000000202 19 6 -0.000002910 -0.000005879 -0.000002347 20 6 -0.000001643 -0.000000270 -0.000000293 21 6 -0.000000916 -0.000000075 -0.000000353 22 6 -0.000001595 -0.000001774 -0.000000829 23 6 -0.000002635 -0.000003883 -0.000001880 24 6 -0.000003320 -0.000004081 -0.000002209 25 6 -0.000002975 -0.000002203 -0.000001226 26 6 0.000000196 0.000000909 0.000000266 27 6 -0.000001279 -0.000000704 -0.000000296 28 6 -0.000001177 -0.000000705 -0.000000289 29 6 -0.000000046 0.000001144 0.000000325 30 6 0.000001280 0.000002707 0.000001314 31 6 0.000001502 0.000002465 0.000001253 32 1 0.000006329 -0.000006357 -0.000001573 33 1 0.000006606 0.000000865 0.000001176 34 1 -0.000001248 -0.000001112 -0.000000570 35 1 -0.000000087 0.000004591 0.000001733 36 1 0.000000047 0.000004589 0.000001748 37 1 0.000000128 0.000001397 0.000000561 38 1 -0.000000815 -0.000001751 -0.000000709 39 1 -0.000004257 -0.000005675 -0.000002688 40 1 -0.000003377 -0.000002471 -0.000001325 41 1 -0.000002137 -0.000002091 -0.000001108 42 1 -0.000000082 0.000001128 0.000000371 43 1 0.000002378 0.000004055 0.000001831 44 1 0.000003873 0.000002201 0.000001344 45 1 0.000002967 0.000000090 0.000000421 46 1 -0.000004811 0.000001718 0.000000014 47 1 -0.000004762 0.000004831 0.000001204 48 1 -0.000004014 0.000003386 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007219 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000059 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= 2.77D-11 DEPred=-6.49D-12 R=-4.28D+00 Trust test=-4.28D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.31144172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60090 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.161437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902426 8.102907 6.706435 2 9 0 -1.699294 11.030175 3.033295 3 9 0 2.320460 9.171566 -0.074970 4 8 0 1.177590 8.315629 4.491159 5 7 0 1.079812 11.286305 4.981165 6 7 0 2.364969 11.070318 5.328425 7 7 0 2.159972 13.024000 4.212447 8 7 0 -0.480227 7.326214 6.511738 9 7 0 3.576356 4.014543 12.029157 10 6 0 2.968571 12.139632 4.847010 11 6 0 0.978599 12.447414 4.314583 12 6 0 0.046863 10.313659 5.240523 13 6 0 0.063545 9.133615 4.239018 14 6 0 -1.257821 8.318814 4.395545 15 6 0 -1.261696 7.089059 3.486866 16 6 0 -1.427500 7.895024 5.824003 17 6 0 -2.170427 7.374877 8.072045 18 6 0 -0.877050 7.027940 7.795433 19 6 0 2.820363 4.524909 11.313499 20 6 0 0.069210 6.385527 8.712602 21 6 0 -0.208752 6.272181 10.078877 22 6 0 0.686846 5.661162 10.934428 23 6 0 1.889663 5.153203 10.432852 24 6 0 2.180727 5.263758 9.070515 25 6 0 1.275228 5.874515 8.223233 26 6 0 0.192237 9.629929 2.811445 27 6 0 1.221032 9.172612 1.994441 28 6 0 1.316990 9.629085 0.693070 29 6 0 0.422673 10.534022 0.153049 30 6 0 -0.605858 11.000330 0.959999 31 6 0 -0.699057 10.542207 2.258812 32 1 0 4.029039 12.289142 4.964879 33 1 0 0.039475 12.822845 3.943696 34 1 0 0.993772 7.855489 5.327950 35 1 0 -2.085065 8.974359 4.124939 36 1 0 -2.727298 7.232132 8.981726 37 1 0 -1.126438 6.675136 10.482855 38 1 0 0.465441 5.580173 11.988540 39 1 0 3.109622 4.870266 8.684099 40 1 0 1.494034 5.954912 7.169044 41 1 0 1.937983 8.466360 2.381147 42 1 0 0.532963 10.865617 -0.868455 43 1 0 -1.330842 11.713219 0.596374 44 1 0 -0.907619 10.831393 5.208768 45 1 0 0.198736 9.920705 6.242958 46 1 0 -0.410891 6.452189 3.721449 47 1 0 -2.176914 6.517074 3.627403 48 1 0 -1.196953 7.386869 2.441884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848545 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647498 4.215518 4.784174 0.000000 5 N 5.382267 3.403415 5.619237 3.012404 0.000000 6 N 6.200798 4.667705 5.727471 3.114353 1.348655 7 N 7.487657 4.501074 5.766189 4.817832 2.185693 8 N 2.551119 5.225420 7.391475 2.794645 4.523129 9 N 9.328489 12.568895 13.216734 9.004156 10.430026 10 C 7.363506 5.129272 5.784060 4.237598 2.076915 11 C 6.297464 3.289586 5.639144 4.140340 1.342664 12 C 3.966690 2.904190 5.893055 2.414998 1.442322 13 C 3.993431 2.856275 4.868839 1.404911 2.493522 14 C 2.844566 3.066285 5.789369 2.437290 3.822759 15 C 3.753067 3.991192 5.464006 2.909158 5.033137 16 C 1.731274 4.206079 7.104551 2.956328 4.300904 17 C 1.711941 6.242770 9.474704 4.991691 5.951208 18 C 2.538429 6.274706 8.761419 4.098527 5.466543 19 C 8.171746 11.458952 12.310100 7.975750 9.425734 20 C 3.975515 7.546846 9.489550 4.772251 6.242000 21 C 4.688369 8.631365 10.858359 6.109027 7.265570 22 C 6.059779 9.846211 11.670410 6.985895 8.199878 23 C 6.749152 10.108060 11.258204 6.768434 8.245708 24 C 6.283955 9.206203 9.946376 5.593809 7.362464 25 C 4.971842 7.897093 8.990174 4.460600 6.311630 26 C 5.203815 2.363852 3.615359 2.349413 2.870375 27 C 6.352170 3.613594 2.343332 2.640059 3.661716 28 C 7.502883 4.066654 1.343935 4.021204 4.603303 29 C 7.740380 3.611749 2.347312 4.930554 4.930361 30 C 6.833067 2.344152 3.602621 4.780941 4.369559 31 C 5.530495 1.355880 4.054957 3.669173 3.336055 32 H 8.282680 6.174934 6.167544 4.913652 3.115106 33 H 6.210098 2.658160 5.889347 4.680814 2.125935 34 H 4.140266 4.753597 5.716967 0.972490 3.449372 35 H 2.844579 2.359425 6.089892 3.348576 4.011815 36 H 2.442513 7.132024 10.548223 6.048745 6.850905 37 H 4.410670 8.648149 11.383362 6.625721 7.509928 38 H 6.753322 10.704440 12.722716 8.012528 9.057633 39 H 7.106747 9.643741 9.790059 5.760557 7.680977 40 H 4.914952 7.284234 7.969039 3.583879 5.777728 41 H 6.501521 4.497581 2.583818 2.247903 3.930476 42 H 8.764326 4.498188 2.587387 5.970213 5.890168 43 H 7.268911 2.557516 4.499190 5.745015 5.021942 44 H 3.696877 2.323563 6.410414 3.345464 2.051495 45 H 3.624418 3.890422 6.706649 2.569674 2.057494 46 H 4.224069 4.805361 5.409999 2.566737 5.213229 47 H 3.538597 4.577026 6.401584 3.903021 5.931652 48 H 4.648414 3.725023 4.678877 3.271174 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849091 6.687462 0.000000 9 N 9.805673 12.011553 7.606901 0.000000 10 C 1.318912 1.355953 6.150977 10.861386 0.000000 11 C 2.201429 1.318531 5.760412 11.720763 2.082834 12 C 2.440057 3.587216 3.289170 9.910688 3.467767 13 C 3.199090 4.419366 2.954259 9.961476 4.224331 14 C 4.643883 5.818385 2.463367 10.008399 5.715319 15 C 5.691614 6.888962 3.133176 10.287378 6.727068 16 C 4.971007 6.463238 1.301480 8.865700 6.188429 17 C 6.461700 8.097002 2.300805 7.744423 7.714470 18 C 5.739133 7.616694 1.376340 6.843815 7.043536 19 C 8.880928 11.094846 6.465147 1.159381 9.991069 20 C 6.218555 8.288063 2.455723 5.377841 7.513908 21 C 7.225853 9.252725 3.729499 4.819498 8.479080 22 C 7.968835 10.078021 4.867714 3.501294 9.177881 23 C 7.829007 10.035734 5.070847 2.586440 9.009765 24 C 6.910378 9.155469 4.228681 3.501697 8.107795 25 C 6.046803 8.245260 2.849258 4.820761 7.315599 26 C 3.623627 4.165873 4.410383 11.311544 4.260301 27 C 4.003165 4.542504 5.168118 11.526003 4.471494 28 C 4.966079 4.962064 6.510768 12.850474 5.126967 29 C 5.553795 5.069211 7.179010 13.910114 5.576096 30 C 5.283357 4.724772 6.658582 13.741120 5.402168 31 C 4.369174 4.260285 5.336467 12.503967 4.764665 32 H 2.094475 2.144664 6.881635 10.889349 1.077422 33 H 3.224400 2.146904 6.089161 12.468777 3.140440 34 H 3.495041 5.414598 1.963201 8.144248 4.741837 35 H 5.064013 5.867502 3.314920 10.914583 6.006628 36 H 7.349114 8.954170 3.340512 7.705568 8.580348 37 H 7.620741 9.509289 4.075691 5.620149 8.853958 38 H 8.837819 10.897230 5.825660 3.482907 10.014670 39 H 7.089126 9.347774 4.861877 3.484181 8.221121 40 H 5.505795 7.691354 2.492032 5.632211 6.768815 41 H 3.955927 4.916809 4.920310 10.751141 4.542634 42 H 6.465251 5.755114 8.247495 14.918038 6.342070 43 H 6.038597 5.194219 7.413561 14.630746 6.060915 44 H 3.283480 3.900037 3.763864 10.634528 4.106971 45 H 2.617355 4.195219 2.695295 8.931471 3.813698 46 H 5.622712 7.073832 2.924797 9.531960 6.710787 47 H 6.652384 7.841615 3.442795 10.485812 7.718589 48 H 5.881089 6.795666 4.132927 11.228217 6.762025 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438647 1.547836 0.000000 14 C 4.696111 2.528951 1.560260 0.000000 15 C 5.866515 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503897 1.499627 2.477758 17 C 7.054468 4.644387 4.772410 3.903911 4.683092 18 C 6.703018 4.263465 4.238712 3.656581 4.326135 19 C 10.730471 8.836457 8.881921 8.881633 9.192077 20 C 7.544271 5.242714 5.250236 4.912798 5.438252 21 C 8.530556 6.309402 6.508910 6.131029 6.725369 22 C 9.484760 7.380776 7.568022 7.321327 7.829552 23 C 9.563930 7.548940 7.585643 7.508450 7.869265 24 C 8.698788 6.687579 6.542295 6.558378 6.808755 25 C 7.653008 5.487389 5.288089 5.200205 5.508564 26 C 3.288770 2.527655 1.516856 2.516161 3.004353 27 C 4.020716 3.635618 2.525752 3.555135 3.568258 28 C 4.601396 4.770870 3.793463 4.696252 4.572379 29 C 4.613945 5.106093 4.334196 5.072473 5.081260 30 C 3.982184 4.384114 3.832060 4.406650 4.702469 31 C 3.266579 3.082083 2.546941 3.133899 3.707952 32 H 3.122998 4.453789 5.119508 6.636154 7.564210 33 H 1.077247 2.824505 3.701109 4.708868 5.897291 34 H 4.702437 2.635694 1.919558 2.480670 3.010672 35 H 4.635095 2.753792 2.157522 1.089632 2.153933 36 H 7.919284 5.584656 5.822176 4.936932 5.688756 37 H 8.706201 6.488260 6.815107 6.306685 7.009528 38 H 10.310769 8.253292 8.534845 8.253688 8.805579 39 H 9.002616 7.132267 6.871207 7.025577 7.144417 40 H 7.110991 4.981181 4.553625 4.566512 4.736958 41 H 4.528507 3.894211 2.722211 3.780573 3.654794 42 H 5.437330 6.153094 5.413544 6.115784 6.037550 43 H 4.438202 5.042317 4.676272 5.095196 5.453676 44 H 2.639868 1.086321 2.183123 2.664024 4.134656 45 H 3.272777 1.087361 2.157212 2.846146 4.212734 46 H 6.182654 4.174695 2.771825 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818001 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222918 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530830 1.466049 4.218461 0.000000 21 C 4.714119 3.015208 2.496379 3.708476 1.398863 22 C 5.964649 4.392500 3.763926 2.446766 2.417166 23 C 6.305762 5.195534 4.257384 1.427059 2.791403 24 C 5.521114 4.938250 3.753422 2.446633 2.417638 25 C 4.140471 3.761182 2.479054 3.709262 1.398247 26 C 3.835225 6.192040 5.723099 10.259298 6.735349 27 C 4.828302 7.188263 6.530933 10.535837 7.363981 28 C 6.071710 8.467161 7.875490 11.878816 8.740167 29 C 6.522819 8.911502 8.508110 12.900155 9.518450 30 C 5.828941 8.134678 7.910537 12.683258 9.047374 31 C 4.499866 6.781637 6.560178 11.427229 7.714896 32 H 7.058341 8.499286 7.730588 10.101940 8.036065 33 H 5.474576 7.183822 7.018321 11.441289 8.011392 34 H 2.471879 4.215828 3.205197 7.089147 3.804138 35 H 2.117587 4.259727 4.326704 9.774264 5.691186 36 H 3.478522 1.076104 2.207352 6.598695 2.934217 37 H 4.825315 2.718741 2.721929 4.570633 2.155746 38 H 6.851517 5.050515 4.634702 2.667381 3.396670 39 H 6.157498 5.875935 4.619399 2.667712 3.397195 40 H 3.756132 4.032367 2.676900 4.580455 2.144323 41 H 4.848315 7.103287 6.269606 9.803089 6.921668 42 H 7.580028 9.971265 9.580128 13.922528 10.586922 43 H 6.474261 8.683995 8.601408 13.555851 9.809057 44 H 3.044840 4.662676 4.599786 9.536108 5.744282 45 H 2.631264 3.929343 3.454792 7.854804 4.314325 46 H 2.745178 4.782782 4.140790 8.473172 5.014633 47 H 2.699152 4.526666 4.395805 9.381768 5.560721 48 H 3.427843 5.713713 5.375096 10.150626 6.475165 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782683 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015662 9.054203 9.000454 7.886286 6.675586 27 C 8.707175 9.619719 9.370673 8.140699 7.048279 28 C 10.084150 11.001223 10.734283 9.485975 8.414387 29 C 10.820538 11.834385 11.695282 10.506552 9.357656 30 C 10.279447 11.387143 11.408395 10.317644 9.086641 31 C 8.923393 10.050454 10.127081 9.085950 7.826843 32 H 8.961901 9.525538 9.241065 8.344371 7.703751 33 H 8.978489 10.028914 10.215467 9.381313 8.253534 34 H 5.150168 6.028421 5.845083 4.704543 3.519395 35 H 6.802330 8.064111 8.377915 7.511608 6.139757 36 H 2.910038 4.235253 5.267261 5.288771 4.294026 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862950 3.399904 2.150928 1.080277 2.141475 40 H 3.386335 3.862118 3.384037 2.136547 1.079655 41 H 8.287215 9.088074 8.706853 7.420460 6.425486 42 H 11.895119 12.900313 12.735456 11.527319 10.398117 43 H 10.990079 12.147996 12.254051 11.213284 9.952439 44 H 6.707667 7.877613 8.207173 7.446445 6.198586 45 H 5.309619 6.355458 6.568373 5.797459 4.631629 46 H 6.363187 7.338788 7.212686 6.061465 4.841773 47 H 6.749455 7.894702 8.044335 7.084300 5.783755 48 H 7.780921 8.868487 8.852798 7.736606 6.467062 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140986 5.140153 5.716597 6.264186 6.259583 33 H 3.391171 4.303473 4.732729 4.444610 3.555343 34 H 3.181807 3.591482 4.973151 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235018 8.256932 9.529086 9.938327 9.113063 37 H 8.325877 9.154298 10.513612 11.135333 10.472014 38 H 10.034652 10.646998 12.029401 12.830484 12.335093 39 H 8.102690 8.174869 9.471876 10.586625 10.537751 40 H 5.847144 6.099560 7.447760 8.446315 8.271519 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898336 4.196976 5.175515 5.236258 4.262820 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360045 3.611984 4.716918 5.485405 5.324397 47 H 3.996064 4.611343 5.522887 5.913109 5.448196 48 H 2.664159 3.039035 3.795496 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720968 0.000000 33 H 2.930115 4.152623 0.000000 34 H 4.416303 5.385346 5.244185 0.000000 35 H 2.803854 7.005394 4.399700 3.489748 0.000000 36 H 7.763242 9.346470 8.018283 5.252144 5.199634 37 H 9.097899 9.409785 9.050651 5.697505 6.828505 38 H 10.983873 10.346077 10.833156 7.058304 8.936543 39 H 9.378767 8.349709 9.754012 4.965089 8.038301 40 H 7.068472 7.169871 7.725743 2.692968 5.585121 41 H 3.358286 5.065752 5.002485 3.154100 4.414044 42 H 3.376724 6.948148 5.218340 6.904249 5.946840 43 H 2.129348 6.938577 3.783332 6.532513 4.530009 44 H 2.971425 5.153164 2.542297 3.533483 2.451456 45 H 4.131067 4.681260 3.705993 2.394670 3.255353 46 H 4.353228 7.438354 6.390421 2.554050 3.054014 47 H 4.500977 8.580178 6.691425 3.838810 2.508829 48 H 3.199621 7.596629 5.773563 3.653527 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264153 0.000000 38 H 4.686522 2.449513 0.000000 39 H 6.303700 4.943408 4.291270 0.000000 40 H 4.768307 4.285666 4.942265 2.466166 0.000000 41 H 8.176540 8.845158 10.139056 7.350635 5.424796 42 H 10.993524 12.213352 13.901180 11.568694 9.467843 43 H 9.609597 11.098043 13.062249 11.487168 9.183573 44 H 5.522783 6.718508 8.684810 7.984435 5.778467 45 H 4.826070 5.501502 7.205766 6.319760 4.273517 46 H 5.800393 6.802817 8.359017 6.286842 3.970130 47 H 5.429825 6.937269 8.818642 7.498641 5.131774 48 H 6.718291 8.072716 9.857300 7.990314 5.624762 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656852 6.245725 4.714966 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372018 6.437113 6.187959 4.651482 4.331311 47 H 4.720725 6.816597 6.074775 4.767092 4.906072 48 H 3.316144 5.104178 4.705437 4.427653 4.776656 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971116800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572610719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000000 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2815 1540. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2414 2146. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000345 0.000005319 0.000002077 2 9 0.000002713 0.000004202 0.000001975 3 9 -0.000002630 -0.000002185 -0.000001091 4 8 -0.000001024 -0.000001325 -0.000000668 5 7 0.000004542 -0.000001472 0.000000150 6 7 0.000004710 -0.000003418 -0.000000629 7 7 0.000007268 -0.000002966 -0.000000022 8 7 -0.000001334 0.000001287 -0.000000064 9 7 -0.000003586 -0.000007210 -0.000003195 10 6 0.000005786 -0.000004550 -0.000001085 11 6 0.000006135 -0.000000489 0.000000422 12 6 0.000002827 0.000000410 0.000000623 13 6 0.000000272 0.000000633 0.000000524 14 6 -0.000001081 0.000002976 0.000001126 15 6 -0.000003838 0.000003260 0.000000750 16 6 -0.000001018 0.000003155 0.000000862 17 6 -0.000000459 0.000003796 0.000001314 18 6 -0.000001357 0.000001627 0.000000843 19 6 -0.000003248 -0.000005647 -0.000002739 20 6 -0.000001519 -0.000000318 -0.000000346 21 6 -0.000000843 -0.000000214 0.000000105 22 6 -0.000001197 -0.000002003 -0.000000984 23 6 -0.000002703 -0.000003849 -0.000001829 24 6 -0.000003325 -0.000004106 -0.000001726 25 6 -0.000002618 -0.000002383 -0.000001233 26 6 0.000000220 0.000000796 0.000000532 27 6 -0.000000927 -0.000000831 -0.000000716 28 6 -0.000001363 -0.000000468 -0.000000482 29 6 0.000000119 0.000000961 0.000000505 30 6 0.000001545 0.000002674 0.000000953 31 6 0.000001229 0.000002762 0.000001074 32 1 0.000006218 -0.000006418 -0.000001620 33 1 0.000006452 0.000000882 0.000001174 34 1 -0.000001251 -0.000001107 -0.000000594 35 1 -0.000000092 0.000004586 0.000001712 36 1 0.000000101 0.000004585 0.000001706 37 1 0.000000036 0.000001398 0.000000541 38 1 -0.000000850 -0.000001740 -0.000000846 39 1 -0.000004315 -0.000005588 -0.000002700 40 1 -0.000003370 -0.000002404 -0.000001436 41 1 -0.000002162 -0.000002133 -0.000001058 42 1 -0.000000120 0.000001103 0.000000499 43 1 0.000002367 0.000004063 0.000001871 44 1 0.000003890 0.000002265 0.000001336 45 1 0.000002989 0.000000096 0.000000443 46 1 -0.000004789 0.000001717 0.000000016 47 1 -0.000004730 0.000004855 0.000001199 48 1 -0.000004017 0.000003417 0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007268 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000085 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -3.64D-12 DEPred=-1.16D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.01606901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60090 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 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1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 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2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 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-0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.176535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902450 8.102855 6.706416 2 9 0 -1.699267 11.030203 3.033327 3 9 0 2.320428 9.171556 -0.074992 4 8 0 1.177582 8.315590 4.491137 5 7 0 1.079845 11.286279 4.981156 6 7 0 2.365017 11.070266 5.328347 7 7 0 2.159987 13.023987 4.212444 8 7 0 -0.480230 7.326222 6.511742 9 7 0 3.576369 4.014623 12.029197 10 6 0 2.968607 12.139588 4.846937 11 6 0 0.978612 12.447412 4.314620 12 6 0 0.046897 10.313635 5.240531 13 6 0 0.063549 9.133599 4.239015 14 6 0 -1.257829 8.318819 4.395546 15 6 0 -1.261731 7.089072 3.486855 16 6 0 -1.427506 7.895018 5.824001 17 6 0 -2.170453 7.374824 8.072026 18 6 0 -0.877063 7.027923 7.795429 19 6 0 2.820373 4.524970 11.313530 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208799 6.272116 10.078868 22 6 0 0.686804 5.661117 10.934427 23 6 0 1.889666 5.153242 10.432873 24 6 0 2.180769 5.263860 9.070550 25 6 0 1.275264 5.874596 8.223259 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221017 9.172598 1.994428 28 6 0 1.316973 9.629084 0.693061 29 6 0 0.422669 10.534044 0.153058 30 6 0 -0.605848 11.000362 0.960022 31 6 0 -0.699044 10.542226 2.258830 32 1 0 4.029082 12.289081 4.964758 33 1 0 0.039474 12.822867 3.943791 34 1 0 0.993769 7.855459 5.327935 35 1 0 -2.085064 8.974379 4.124952 36 1 0 -2.727333 7.232061 8.981699 37 1 0 -1.126521 6.675003 10.482830 38 1 0 0.465369 5.580078 11.988529 39 1 0 3.109699 4.870433 8.684150 40 1 0 1.494102 5.955042 7.169080 41 1 0 1.937959 8.466329 2.381120 42 1 0 0.532956 10.865648 -0.868443 43 1 0 -1.330821 11.713269 0.596411 44 1 0 -0.907583 10.831376 5.208799 45 1 0 0.198787 9.920673 6.242960 46 1 0 -0.410933 6.452187 3.721424 47 1 0 -2.176957 6.517100 3.627395 48 1 0 -1.196993 7.386891 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848566 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647512 4.215519 4.784173 0.000000 5 N 5.382320 3.403392 5.619229 3.012418 0.000000 6 N 6.200871 4.667668 5.727404 3.114348 1.348655 7 N 7.487703 4.501037 5.766201 4.817862 2.185693 8 N 2.551119 5.225409 7.391482 2.794643 4.523116 9 N 9.328490 12.568865 13.216759 9.004156 10.429980 10 C 7.363571 5.129227 5.784007 4.237609 2.076915 11 C 6.297499 3.289564 5.639184 4.140374 1.342665 12 C 3.966738 2.904188 5.893053 2.415000 1.442322 13 C 3.993451 2.856276 4.868840 1.404911 2.493524 14 C 2.844563 3.066287 5.789369 2.437288 3.822758 15 C 3.753037 3.991195 5.464006 2.909154 5.033136 16 C 1.731274 4.206079 7.104553 2.956330 4.300912 17 C 1.711941 6.242780 9.474712 4.991707 5.951251 18 C 2.538429 6.274702 8.761429 4.098536 5.466554 19 C 8.171748 11.458925 12.310123 7.975751 9.425693 20 C 3.975516 7.546834 9.489565 4.772257 6.241994 21 C 4.688368 8.631370 10.858389 6.109056 7.265611 22 C 6.059778 9.846207 11.670441 6.985919 8.199900 23 C 6.749154 10.108037 11.258225 6.768437 8.245676 24 C 6.283959 9.206164 9.946383 5.593788 7.362384 25 C 4.971846 7.897058 8.990177 4.460575 6.311555 26 C 5.203827 2.363852 3.615359 2.349413 2.870365 27 C 6.352178 3.613595 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603290 29 C 7.740387 3.611749 2.347312 4.930554 4.930341 30 C 6.833079 2.344152 3.602620 4.780941 4.369534 31 C 5.530510 1.355880 4.054957 3.669173 3.336033 32 H 8.282753 6.174884 6.167458 4.913655 3.115106 33 H 6.210115 2.658160 5.889435 4.680858 2.125936 34 H 4.140282 4.753595 5.716971 0.972490 3.449375 35 H 2.844579 2.359427 6.089891 3.348574 4.011809 36 H 2.442511 7.132035 10.548231 6.048763 6.850958 37 H 4.410668 8.648174 11.383402 6.625768 7.510015 38 H 6.753320 10.704446 12.722755 8.012562 9.057681 39 H 7.106751 9.643688 9.790055 5.760515 7.680856 40 H 4.914960 7.284183 7.969025 3.583818 5.777604 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764332 4.498188 2.587387 5.970213 5.890146 43 H 7.268924 2.557516 4.499190 5.745015 5.021914 44 H 3.696914 2.323569 6.410421 3.345464 2.051493 45 H 3.624489 3.890426 6.706643 2.569672 2.057496 46 H 4.224042 4.805363 5.409998 2.566731 5.213232 47 H 3.538549 4.577030 6.401584 3.903017 5.931652 48 H 4.648386 3.725025 4.678878 3.271171 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687454 0.000000 9 N 9.805654 12.011511 7.606904 0.000000 10 C 1.318912 1.355953 6.150980 10.861367 0.000000 11 C 2.201430 1.318532 5.760395 11.720706 2.082834 12 C 2.440058 3.587216 3.289146 9.910636 3.467768 13 C 3.199074 4.419375 2.954251 9.961463 4.224323 14 C 4.643876 5.818385 2.463370 10.008406 5.715312 15 C 5.691599 6.888966 3.133197 10.287422 6.727057 16 C 4.971026 6.463246 1.301480 8.865703 6.188444 17 C 6.461776 8.097044 2.300805 7.744425 7.714539 18 C 5.739173 7.616708 1.376340 6.843816 7.043572 19 C 8.880915 11.094810 6.465149 1.159381 9.991056 20 C 6.218581 8.288063 2.455724 5.377842 7.513932 21 C 7.225940 9.252775 3.729504 4.819497 8.479165 22 C 7.968903 10.078054 4.867719 3.501292 9.177949 23 C 7.829005 10.035708 5.070850 2.586439 9.009763 24 C 6.910309 9.155392 4.228682 3.501697 8.107727 25 C 6.046740 8.245190 2.849258 4.820762 7.315538 26 C 3.623581 4.165872 4.410380 11.311538 4.260265 27 C 4.003110 4.542517 5.168121 11.526013 4.471455 28 C 4.966012 4.962066 6.510772 12.850487 5.126910 29 C 5.553725 5.069192 7.179012 13.910116 5.576026 30 C 5.283293 4.724739 6.658579 13.741110 5.402099 31 C 4.369122 4.260259 5.336461 12.503952 4.764612 32 H 2.094474 2.144663 6.881644 10.889348 1.077422 33 H 3.224400 2.146904 6.089136 12.468704 3.140440 34 H 3.495040 5.414616 1.963203 8.144247 4.741846 35 H 5.064002 5.867490 3.314918 10.914581 6.006613 36 H 7.349205 8.954222 3.340512 7.705570 8.580432 37 H 7.620883 9.509389 4.075699 5.620147 8.854099 38 H 8.837921 10.897293 5.825665 3.482905 10.014775 39 H 7.088998 9.347649 4.861876 3.484182 8.220993 40 H 5.505661 7.691234 2.492030 5.632210 6.768687 41 H 3.955883 4.916838 4.920316 10.751160 4.542612 42 H 6.465177 5.755091 8.247497 14.918043 6.341994 43 H 6.038534 5.194172 7.413557 14.630730 6.060842 44 H 3.283484 3.900032 3.763827 10.634461 4.106971 45 H 2.617371 4.195218 2.695271 8.931406 3.813708 46 H 5.622700 7.073845 2.924827 9.532019 6.710783 47 H 6.652374 7.841616 3.442821 10.485868 7.718580 48 H 5.881061 6.795666 4.132946 11.228264 6.762002 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438664 1.547836 0.000000 14 C 4.696115 2.528952 1.560259 0.000000 15 C 5.866527 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054492 4.644417 4.772424 3.903910 4.683079 18 C 6.703016 4.263462 4.238715 3.656583 4.326144 19 C 10.730420 8.836409 8.881909 8.881639 9.192118 20 C 7.544253 5.242694 5.250233 4.912802 5.438274 21 C 8.530579 6.309418 6.508928 6.131036 6.725379 22 C 9.484766 7.380776 7.568033 7.321334 7.829570 23 C 9.563888 7.548899 7.585633 7.508457 7.869302 24 C 8.698705 6.687502 6.542265 6.558383 6.808808 25 C 7.652932 5.487315 5.288058 5.200209 5.508614 26 C 3.288791 2.527654 1.516856 2.516161 3.004353 27 C 4.020753 3.635617 2.525752 3.555135 3.568257 28 C 4.601428 4.770868 3.793463 4.696253 4.572380 29 C 4.613961 5.106091 4.334196 5.072475 5.081263 30 C 3.982185 4.384111 3.832061 4.406652 4.702473 31 C 3.266578 3.082081 2.546941 3.133901 3.707956 32 H 3.122998 4.453790 5.119494 6.636144 7.564192 33 H 1.077247 2.824507 3.701140 4.708878 5.897316 34 H 4.702453 2.635685 1.919556 2.480674 3.010682 35 H 4.635088 2.753793 2.157521 1.089632 2.153933 36 H 7.919314 5.584692 5.822192 4.936930 5.688738 37 H 8.706268 6.488317 6.815144 6.306695 7.009522 38 H 10.310799 8.253312 8.534866 8.253696 8.805589 39 H 9.002496 7.132161 6.871160 7.025581 7.144483 40 H 7.110875 4.981068 4.553569 4.566515 4.737027 41 H 4.528553 3.894212 2.722211 3.780572 3.654792 42 H 5.437345 6.153091 5.413544 6.115785 6.037553 43 H 4.438189 5.042314 4.676273 5.095199 5.453681 44 H 2.639859 1.086321 2.183122 2.664019 4.134652 45 H 3.272771 1.087361 2.157214 2.846156 4.212742 46 H 6.182672 4.174695 2.771823 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818015 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222920 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964652 4.392499 3.763927 2.446766 2.417166 23 C 6.305765 5.195536 4.257386 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192051 5.723103 10.259293 6.735350 27 C 4.828304 7.188273 6.530941 10.535846 7.363991 28 C 6.071712 8.467169 7.875498 11.878828 8.740177 29 C 6.522821 8.911510 8.508115 12.900158 9.518455 30 C 5.828943 8.134686 7.910539 12.683249 9.047372 31 C 4.499868 6.781646 6.560179 11.427215 7.714892 32 H 7.058360 8.499369 7.730637 10.101945 8.036104 33 H 5.474571 7.183821 7.018301 11.441222 8.011357 34 H 2.471886 4.215845 3.205208 7.089146 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598698 2.934218 37 H 4.825320 2.718735 2.721930 4.570632 2.155747 38 H 6.851520 5.050511 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032376 2.676903 4.580454 2.144324 41 H 4.848317 7.103298 6.269617 9.803107 6.921683 42 H 7.580030 9.971271 9.580134 13.922533 10.586928 43 H 6.474263 8.684003 8.601409 13.555836 9.809053 44 H 3.044830 4.662688 4.599766 9.536045 5.744245 45 H 2.631280 3.929393 3.454796 7.854744 4.314302 46 H 2.745179 4.782772 4.140805 8.473227 5.014664 47 H 2.699150 4.526641 4.395813 9.381820 5.560746 48 H 3.427842 5.713701 5.375105 10.150669 6.475186 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015680 9.054217 9.000451 7.886264 6.675565 27 C 8.707201 9.619743 9.370682 8.140692 7.048269 28 C 10.084175 11.001247 10.734295 9.485971 8.414381 29 C 10.820558 11.834403 11.695286 10.506542 9.357645 30 C 10.279461 11.387152 11.408388 10.317624 9.086621 31 C 8.923406 10.050461 10.127070 9.085923 7.826818 32 H 8.962010 9.525632 9.241082 8.344311 7.703698 33 H 8.978483 10.028893 10.215408 9.381226 8.253454 34 H 5.150195 6.028442 5.845084 4.704522 3.519370 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910032 4.235250 5.267264 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287246 9.088105 8.706871 7.420461 6.425483 42 H 11.895139 12.900331 12.735462 11.527311 10.398109 43 H 10.990090 12.148001 12.254040 11.213259 9.952417 44 H 6.707662 7.877592 8.207117 7.446360 6.198505 45 H 5.309641 6.355457 6.568322 5.797364 4.631536 46 H 6.363204 7.338816 7.212736 6.061534 4.841838 47 H 6.749456 7.894716 8.044381 7.084372 5.783823 48 H 7.780932 8.868507 8.852836 7.736658 6.467109 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140937 5.140093 5.716512 6.264090 6.259496 33 H 3.391227 4.303548 4.732810 4.444682 3.555397 34 H 3.181807 3.591485 4.973154 5.854940 5.614967 35 H 2.709454 3.938095 4.876511 4.949466 4.038498 36 H 7.235030 8.256943 9.529094 9.938334 9.113072 37 H 8.325913 9.154337 10.513650 11.135366 10.472044 38 H 10.034675 10.647031 12.029433 12.830509 12.335110 39 H 8.102654 8.174847 9.471860 10.586602 10.537717 40 H 5.847101 6.099531 7.447737 8.446289 8.271484 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175523 5.236266 4.262828 45 H 3.443815 4.433351 5.668928 6.124806 5.451844 46 H 3.360044 3.611983 4.716918 5.485407 5.324399 47 H 3.996065 4.611342 5.522889 5.913113 5.448201 48 H 2.664160 3.039035 3.795498 4.215040 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720903 0.000000 33 H 2.930158 4.152623 0.000000 34 H 4.416303 5.385353 5.244204 0.000000 35 H 2.803855 7.005377 4.399698 3.489751 0.000000 36 H 7.763253 9.346572 8.018282 5.252163 5.199632 37 H 9.097929 9.409954 9.050681 5.697548 6.828510 38 H 10.983888 10.346214 10.833153 7.058334 8.936544 39 H 9.378726 8.349580 9.753896 4.965050 8.038297 40 H 7.068430 7.169743 7.725637 2.692905 5.585118 41 H 3.358287 5.065710 5.002561 3.154104 4.414043 42 H 3.376724 6.948042 5.218411 6.904251 5.946841 43 H 2.129348 6.938486 3.783368 6.532513 4.530011 44 H 2.971432 5.153166 2.542283 3.533470 2.451453 45 H 4.131067 4.681273 3.705981 2.394656 3.255366 46 H 4.353230 7.438343 6.390453 2.554063 3.054014 47 H 4.500981 8.580164 6.691440 3.838820 2.508830 48 H 3.199624 7.596595 5.773598 3.653537 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264135 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303710 4.943407 4.291269 0.000000 40 H 4.768320 4.285667 4.942264 2.466164 0.000000 41 H 8.176551 8.845201 10.139096 7.350621 5.424770 42 H 10.993531 12.213384 13.901206 11.568675 9.467821 43 H 9.609605 11.098069 13.062262 11.487129 9.183537 44 H 5.522801 6.718540 8.684807 7.984326 5.778358 45 H 4.826127 5.501574 7.205789 6.319631 4.273379 46 H 5.800379 6.802817 8.359037 6.286927 3.970220 47 H 5.429793 6.937243 8.818642 7.498734 5.131873 48 H 6.718274 8.072714 9.857313 7.990379 5.624825 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656857 6.245733 4.714975 0.000000 45 H 4.478129 7.181692 6.118547 1.767179 0.000000 46 H 3.372014 6.437115 6.187963 4.651477 4.331316 47 H 4.720722 6.816601 6.074782 4.767088 4.906083 48 H 3.316142 5.104182 4.705443 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972451446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573945324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000013 -0.000024 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2756 410. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005423 0.000002060 2 9 0.000002843 0.000004091 0.000001954 3 9 -0.000002504 -0.000002226 -0.000001206 4 8 -0.000000941 -0.000001227 -0.000000577 5 7 0.000004263 -0.000001029 0.000000276 6 7 0.000004413 -0.000003728 -0.000000920 7 7 0.000006995 -0.000003056 -0.000000211 8 7 -0.000001318 0.000001099 0.000000357 9 7 -0.000003519 -0.000007257 -0.000003203 10 6 0.000005969 -0.000004253 -0.000000782 11 6 0.000006269 -0.000001017 0.000000302 12 6 0.000003036 0.000000615 0.000000592 13 6 0.000000252 0.000000946 0.000000275 14 6 -0.000001006 0.000003047 0.000000964 15 6 -0.000003851 0.000003251 0.000000717 16 6 -0.000000983 0.000003010 0.000001146 17 6 -0.000000151 0.000003872 0.000001376 18 6 -0.000001062 0.000001517 0.000000406 19 6 -0.000003175 -0.000005748 -0.000002537 20 6 -0.000001620 -0.000000257 -0.000000327 21 6 -0.000000900 -0.000000073 -0.000000270 22 6 -0.000001461 -0.000001832 -0.000000874 23 6 -0.000002575 -0.000003904 -0.000001775 24 6 -0.000003376 -0.000004071 -0.000002122 25 6 -0.000002872 -0.000002294 -0.000001251 26 6 0.000000149 0.000000911 0.000000238 27 6 -0.000001282 -0.000000729 -0.000000288 28 6 -0.000001188 -0.000000666 -0.000000423 29 6 -0.000000037 0.000001112 0.000000390 30 6 0.000001277 0.000002695 0.000001363 31 6 0.000001551 0.000002449 0.000001144 32 1 0.000006334 -0.000006389 -0.000001543 33 1 0.000006638 0.000000856 0.000001228 34 1 -0.000001290 -0.000001130 -0.000000610 35 1 -0.000000088 0.000004569 0.000001708 36 1 0.000000072 0.000004553 0.000001765 37 1 0.000000106 0.000001431 0.000000532 38 1 -0.000000830 -0.000001738 -0.000000748 39 1 -0.000004271 -0.000005659 -0.000002699 40 1 -0.000003403 -0.000002459 -0.000001339 41 1 -0.000002145 -0.000002090 -0.000001069 42 1 -0.000000071 0.000001128 0.000000368 43 1 0.000002371 0.000004062 0.000001845 44 1 0.000003951 0.000002236 0.000001383 45 1 0.000002995 0.000000005 0.000000390 46 1 -0.000004816 0.000001727 0.000000010 47 1 -0.000004755 0.000004849 0.000001213 48 1 -0.000003996 0.000003378 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007257 RMS 0.000002683 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 0.000000060 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 2.27D-11 DEPred=-4.18D-11 R=-5.44D-01 Trust test=-5.44D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-6.68517625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50313 0.49687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 0.00000 -0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 0.00000 2.05668 R27 2.05671 0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 -0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 -0.00000 0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 -0.00000 0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 0.00000 1.78470 A7 1.78528 0.00000 -0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 -0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 0.00000 1.92738 A13 2.13889 -0.00000 -0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 -0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 -0.00000 0.00000 1.87822 A17 1.88541 0.00000 -0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 -0.00000 0.00000 -0.00000 1.91379 A22 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 0.00000 1.86726 A24 1.90085 -0.00000 -0.00000 0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 -0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 -0.00000 0.00000 1.94178 A28 1.91661 -0.00000 -0.00000 0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 -0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 0.00000 1.91612 A31 1.91171 0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 0.00000 1.91830 A34 1.92631 -0.00000 -0.00000 0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 -0.00000 0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 -0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 -0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 -0.00000 0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 0.00000 2.10537 A44 2.24828 -0.00000 -0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 0.00000 1.98931 A46 2.08560 -0.00000 -0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 0.00000 0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 0.00000 2.11564 A49 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 0.00000 2.07557 A51 2.10835 0.00000 -0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 -0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 -0.00000 0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 -0.00000 0.00000 2.09994 A56 2.09323 0.00000 -0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A58 2.09508 0.00000 -0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 -0.00000 -0.00000 0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A63 2.10825 -0.00000 -0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 -0.00000 0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 -0.00000 0.00000 -0.00000 2.13474 A68 2.04485 0.00000 -0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 0.00000 2.08940 A70 2.09037 0.00000 -0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 -0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 -0.00000 0.00000 2.06848 A73 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0.00001 -0.85335 D7 -2.93646 0.00000 0.00001 0.00000 0.00001 -2.93645 D8 0.00643 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 -0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 -0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 -0.00000 -0.00000 0.00000 -0.00000 -3.13736 D12 -3.07208 -0.00000 -0.00000 0.00000 -0.00000 -3.07208 D13 0.08193 0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34927 -0.00000 -0.00002 -0.00000 -0.00002 -1.34929 D15 2.79537 -0.00000 -0.00002 -0.00000 -0.00002 2.79535 D16 0.74828 -0.00000 -0.00002 -0.00000 -0.00002 0.74826 D17 1.70619 -0.00000 -0.00002 -0.00000 -0.00002 1.70617 D18 -0.43235 -0.00000 -0.00002 -0.00000 -0.00002 -0.43238 D19 -2.47944 -0.00000 -0.00002 -0.00000 -0.00002 -2.47946 D20 -0.00284 -0.00000 -0.00000 -0.00000 -0.00000 -0.00285 D21 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 -0.00000 0.00000 -3.13505 D24 0.00591 -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 0.000148 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.893769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902439 8.102881 6.706425 2 9 0 -1.699280 11.030190 3.033311 3 9 0 2.320442 9.171560 -0.074982 4 8 0 1.177586 8.315609 4.491148 5 7 0 1.079829 11.286291 4.981161 6 7 0 2.364994 11.070291 5.328387 7 7 0 2.159982 13.023991 4.212445 8 7 0 -0.480229 7.326218 6.511740 9 7 0 3.576363 4.014586 12.029177 10 6 0 2.968591 12.139609 4.846975 11 6 0 0.978608 12.447411 4.314600 12 6 0 0.046880 10.313647 5.240527 13 6 0 0.063547 9.133607 4.239016 14 6 0 -1.257825 8.318817 4.395546 15 6 0 -1.261714 7.089066 3.486860 16 6 0 -1.427503 7.895021 5.824002 17 6 0 -2.170441 7.374850 8.072035 18 6 0 -0.877057 7.027931 7.795431 19 6 0 2.820369 4.524941 11.313515 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208777 6.272146 10.078872 22 6 0 0.686824 5.661138 10.934427 23 6 0 1.889665 5.153223 10.432863 24 6 0 2.180750 5.263812 9.070533 25 6 0 1.275248 5.874558 8.223247 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221024 9.172605 1.994434 28 6 0 1.316980 9.629084 0.693065 29 6 0 0.422670 10.534033 0.153054 30 6 0 -0.605853 11.000346 0.960011 31 6 0 -0.699051 10.542217 2.258822 32 1 0 4.029062 12.289109 4.964820 33 1 0 0.039477 12.822855 3.943741 34 1 0 0.993770 7.855474 5.327942 35 1 0 -2.085064 8.974369 4.124946 36 1 0 -2.727316 7.232096 8.981712 37 1 0 -1.126482 6.675064 10.482841 38 1 0 0.465403 5.580122 11.988534 39 1 0 3.109663 4.870355 8.684126 40 1 0 1.494070 5.954982 7.169063 41 1 0 1.937970 8.466344 2.381133 42 1 0 0.532958 10.865633 -0.868449 43 1 0 -1.330832 11.713245 0.596393 44 1 0 -0.907600 10.831385 5.208783 45 1 0 0.198761 9.920689 6.242959 46 1 0 -0.410912 6.452188 3.721437 47 1 0 -2.176936 6.517087 3.627399 48 1 0 -1.196973 7.386880 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848556 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647505 4.215518 4.784173 0.000000 5 N 5.382295 3.403404 5.619234 3.012411 0.000000 6 N 6.200835 4.667687 5.727439 3.114350 1.348655 7 N 7.487681 4.501056 5.766195 4.817846 2.185693 8 N 2.551119 5.225415 7.391478 2.794644 4.523122 9 N 9.328490 12.568879 13.216747 9.004156 10.430001 10 C 7.363539 5.129250 5.784035 4.237603 2.076915 11 C 6.297483 3.289575 5.639163 4.140356 1.342665 12 C 3.966714 2.904189 5.893054 2.414999 1.442322 13 C 3.993441 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753052 3.991194 5.464005 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956330 4.300908 17 C 1.711941 6.242775 9.474708 4.991700 5.951230 18 C 2.538429 6.274704 8.761424 4.098532 5.466549 19 C 8.171747 11.458938 12.310112 7.975750 9.425712 20 C 3.975516 7.546840 9.489558 4.772254 6.241996 21 C 4.688369 8.631368 10.858375 6.109043 7.265591 22 C 6.059778 9.846209 11.670427 6.985908 8.199889 23 C 6.749153 10.108048 11.258215 6.768435 8.245690 24 C 6.283957 9.206182 9.946379 5.593798 7.362421 25 C 4.971844 7.897074 8.990175 4.460586 6.311590 26 C 5.203821 2.363852 3.615359 2.349413 2.870370 27 C 6.352174 3.613595 2.343332 2.640059 3.661713 28 C 7.502885 4.066654 1.343935 4.021204 4.603297 29 C 7.740383 3.611749 2.347312 4.930554 4.930352 30 C 6.833073 2.344152 3.602620 4.780941 4.369547 31 C 5.530502 1.355880 4.054957 3.669173 3.336044 32 H 8.282717 6.174910 6.167503 4.913653 3.115106 33 H 6.210109 2.658159 5.889388 4.680835 2.125935 34 H 4.140274 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132030 10.548227 6.048754 6.850932 37 H 4.410669 8.648163 11.383383 6.625746 7.509974 38 H 6.753321 10.704443 12.722736 8.012546 9.057658 39 H 7.106749 9.643713 9.790056 5.760535 7.680912 40 H 4.914956 7.284207 7.969031 3.583846 5.777662 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890157 43 H 7.268918 2.557516 4.499190 5.745015 5.021928 44 H 3.696897 2.323566 6.410417 3.345464 2.051494 45 H 3.624454 3.890424 6.706646 2.569673 2.057495 46 H 4.224056 4.805362 5.409998 2.566733 5.213230 47 H 3.538573 4.577029 6.401583 3.903019 5.931652 48 H 4.648400 3.725025 4.678876 3.271173 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687458 0.000000 9 N 9.805660 12.011529 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861373 0.000000 11 C 2.201429 1.318532 5.760403 11.720733 2.082834 12 C 2.440057 3.587216 3.289157 9.910661 3.467768 13 C 3.199082 4.419370 2.954255 9.961469 4.224327 14 C 4.643880 5.818385 2.463369 10.008402 5.715315 15 C 5.691607 6.888964 3.133186 10.287400 6.727063 16 C 4.971016 6.463242 1.301480 8.865701 6.188437 17 C 6.461738 8.097024 2.300805 7.744424 7.714505 18 C 5.739153 7.616701 1.376340 6.843816 7.043554 19 C 8.880919 11.094826 6.465148 1.159381 9.991059 20 C 6.218567 8.288063 2.455724 5.377841 7.513919 21 C 7.225897 9.252751 3.729502 4.819497 8.479123 22 C 7.968869 10.078038 4.867717 3.501293 9.177915 23 C 7.829003 10.035719 5.070849 2.586439 9.009762 24 C 6.910340 9.155426 4.228682 3.501697 8.107756 25 C 6.046767 8.245222 2.849258 4.820761 7.315564 26 C 3.623605 4.165872 4.410381 11.311540 4.260284 27 C 4.003139 4.542510 5.168119 11.526008 4.471475 28 C 4.966047 4.962064 6.510770 12.850481 5.126940 29 C 5.553762 5.069201 7.179011 13.910115 5.576063 30 C 5.283327 4.724755 6.658581 13.741115 5.402135 31 C 4.369149 4.260272 5.336464 12.503959 4.764640 32 H 2.094474 2.144663 6.881639 10.889344 1.077422 33 H 3.224400 2.146904 6.089149 12.468739 3.140440 34 H 3.495040 5.414606 1.963202 8.144247 4.741841 35 H 5.064008 5.867496 3.314919 10.914582 6.006621 36 H 7.349159 8.954197 3.340512 7.705569 8.580390 37 H 7.620815 9.509342 4.075695 5.620148 8.854031 38 H 8.837870 10.897263 5.825663 3.482906 10.014723 39 H 7.089056 9.347706 4.861877 3.484181 8.221051 40 H 5.505723 7.691289 2.492031 5.632210 6.768745 41 H 3.955907 4.916823 4.920313 10.751151 4.542624 42 H 6.465216 5.755102 8.247496 14.918040 6.342033 43 H 6.038566 5.194196 7.413559 14.630737 6.060880 44 H 3.283482 3.900035 3.763846 10.634494 4.106971 45 H 2.617363 4.195219 2.695283 8.931437 3.813703 46 H 5.622705 7.073838 2.924812 9.531990 6.710784 47 H 6.652379 7.841615 3.442808 10.485840 7.718585 48 H 5.881075 6.795665 4.132937 11.228241 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054481 4.644403 4.772417 3.903910 4.683085 18 C 6.703017 4.263464 4.238714 3.656582 4.326139 19 C 10.730444 8.836432 8.881914 8.881636 9.192097 20 C 7.544262 5.242703 5.250234 4.912800 5.438263 21 C 8.530569 6.309411 6.508920 6.131032 6.725374 22 C 9.484764 7.380776 7.568027 7.321331 7.829561 23 C 9.563908 7.548919 7.585638 7.508453 7.869284 24 C 8.698743 6.687539 6.542279 6.558381 6.808782 25 C 7.652967 5.487350 5.288073 5.200207 5.508590 26 C 3.288779 2.527655 1.516856 2.516161 3.004353 27 C 4.020733 3.635618 2.525752 3.555135 3.568257 28 C 4.601411 4.770870 3.793463 4.696252 4.572379 29 C 4.613952 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119501 6.636149 7.564201 33 H 1.077247 2.824506 3.701124 4.708873 5.897303 34 H 4.702444 2.635689 1.919557 2.480672 3.010677 35 H 4.635092 2.753793 2.157521 1.089632 2.153933 36 H 7.919300 5.584674 5.822184 4.936931 5.688747 37 H 8.706239 6.488291 6.815127 6.306690 7.009525 38 H 10.310786 8.253303 8.534856 8.253692 8.805583 39 H 9.002551 7.132211 6.871182 7.025579 7.144451 40 H 7.110928 4.981122 4.553595 4.566513 4.736994 41 H 4.528529 3.894212 2.722211 3.780572 3.654792 42 H 5.437336 6.153093 5.413544 6.115784 6.037551 43 H 4.438195 5.042316 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212738 46 H 6.182662 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818007 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964651 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192045 5.723101 10.259295 6.735350 27 C 4.828303 7.188268 6.530937 10.535841 7.363986 28 C 6.071711 8.467165 7.875494 11.878822 8.740172 29 C 6.522820 8.911506 8.508113 12.900156 9.518452 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781641 6.560178 11.427222 7.714894 32 H 7.058350 8.499328 7.730612 10.101939 8.036083 33 H 5.474574 7.183823 7.018312 11.441254 8.011375 34 H 2.471883 4.215837 3.205203 7.089146 3.804142 35 H 2.117586 4.259727 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718738 2.721930 4.570632 2.155747 38 H 6.851519 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580455 2.144324 41 H 4.848316 7.103293 6.269612 9.803098 6.921676 42 H 7.580029 9.971268 9.580131 13.922530 10.586925 43 H 6.474262 8.683999 8.601408 13.555843 9.809055 44 H 3.044836 4.662683 4.599776 9.536075 5.744263 45 H 2.631272 3.929368 3.454794 7.854772 4.314313 46 H 2.745179 4.782777 4.140798 8.473200 5.014649 47 H 2.699151 4.526653 4.395809 9.381795 5.560734 48 H 3.427843 5.713706 5.375101 10.150647 6.475175 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015672 9.054210 9.000452 7.886274 6.675575 27 C 8.707188 9.619732 9.370677 8.140695 7.048274 28 C 10.084163 11.001236 10.734289 9.485972 8.414383 29 C 10.820549 11.834394 11.695284 10.506546 9.357650 30 C 10.279454 11.387148 11.408391 10.317633 9.086630 31 C 8.923400 10.050458 10.127075 9.085936 7.826830 32 H 8.961956 9.525585 9.241070 8.344336 7.703720 33 H 8.978488 10.028905 10.215437 9.381267 8.253492 34 H 5.150183 6.028432 5.845083 4.704532 3.519381 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910035 4.235252 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287232 9.088090 8.706862 7.420460 6.425484 42 H 11.895130 12.900322 12.735459 11.527314 10.398113 43 H 10.990085 12.147999 12.254045 11.213270 9.952427 44 H 6.707666 7.877603 8.207144 7.446401 6.198544 45 H 5.309631 6.355458 6.568346 5.797409 4.631580 46 H 6.363196 7.338802 7.212711 6.061500 4.841806 47 H 6.749455 7.894708 8.044358 7.084337 5.783790 48 H 7.780927 8.868497 8.852817 7.736632 6.467086 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140962 5.140124 5.716556 6.264140 6.259541 33 H 3.391197 4.303508 4.732767 4.444644 3.555368 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949466 4.038497 36 H 7.235024 8.256938 9.529090 9.938330 9.113068 37 H 8.325896 9.154319 10.513632 11.135350 10.472031 38 H 10.034664 10.647015 12.029418 12.830497 12.335102 39 H 8.102670 8.174857 9.471867 10.586613 10.537732 40 H 5.847121 6.099544 7.447747 8.446301 8.271500 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668931 6.124808 5.451845 46 H 3.360044 3.611983 4.716918 5.485406 5.324398 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720936 0.000000 33 H 2.930135 4.152623 0.000000 34 H 4.416303 5.385348 5.244194 0.000000 35 H 2.803854 7.005386 4.399699 3.489749 0.000000 36 H 7.763248 9.346521 8.018284 5.252154 5.199633 37 H 9.097916 9.409872 9.050670 5.697528 6.828508 38 H 10.983881 10.346146 10.833157 7.058320 8.936544 39 H 9.378745 8.349637 9.753950 4.965068 8.038299 40 H 7.068450 7.169801 7.725686 2.692934 5.585119 41 H 3.358287 5.065732 5.002521 3.154102 4.414043 42 H 3.376724 6.948097 5.218373 6.904250 5.946840 43 H 2.129348 6.938533 3.783348 6.532513 4.530010 44 H 2.971428 5.153165 2.542290 3.533477 2.451455 45 H 4.131067 4.681267 3.705988 2.394663 3.255359 46 H 4.353229 7.438348 6.390436 2.554056 3.054014 47 H 4.500980 8.580171 6.691432 3.838815 2.508830 48 H 3.199623 7.596613 5.773580 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264143 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768314 4.285667 4.942264 2.466165 0.000000 41 H 8.176546 8.845181 10.139077 7.350627 5.424782 42 H 10.993527 12.213369 13.901194 11.568683 9.467831 43 H 9.609601 11.098058 13.062256 11.487147 9.183553 44 H 5.522793 6.718527 8.684810 7.984377 5.778410 45 H 4.826099 5.501541 7.205779 6.319692 4.273444 46 H 5.800386 6.802816 8.359027 6.286885 3.970176 47 H 5.429808 6.937254 8.818641 7.498689 5.131825 48 H 6.718282 8.072715 9.857306 7.990347 5.624794 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372015 6.437113 6.187961 4.651480 4.331313 47 H 4.720723 6.816599 6.074779 4.767091 4.906077 48 H 3.316142 5.104180 4.705440 4.427652 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971951999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573445892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000008 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2726 373. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000074 0.000005402 0.000002063 2 9 0.000002777 0.000004152 0.000001953 3 9 -0.000002574 -0.000002199 -0.000001149 4 8 -0.000001013 -0.000001237 -0.000000606 5 7 0.000004650 -0.000001139 0.000000154 6 7 0.000004410 -0.000003534 -0.000000802 7 7 0.000007021 -0.000002867 -0.000000155 8 7 -0.000001372 0.000001204 0.000000247 9 7 -0.000003564 -0.000007219 -0.000003203 10 6 0.000005938 -0.000004634 -0.000000881 11 6 0.000006118 -0.000000855 0.000000455 12 6 0.000003028 0.000000551 0.000000609 13 6 0.000000262 0.000000681 0.000000328 14 6 -0.000001080 0.000003055 0.000001017 15 6 -0.000003843 0.000003285 0.000000739 16 6 -0.000000854 0.000002994 0.000001078 17 6 -0.000000328 0.000003819 0.000001386 18 6 -0.000001066 0.000001598 0.000000412 19 6 -0.000003195 -0.000005706 -0.000002629 20 6 -0.000001583 -0.000000299 -0.000000317 21 6 -0.000000929 -0.000000108 -0.000000144 22 6 -0.000001340 -0.000001927 -0.000000912 23 6 -0.000002571 -0.000003917 -0.000001809 24 6 -0.000003340 -0.000004084 -0.000001915 25 6 -0.000002795 -0.000002297 -0.000001264 26 6 0.000000235 0.000000824 0.000000373 27 6 -0.000001136 -0.000000768 -0.000000473 28 6 -0.000001189 -0.000000654 -0.000000393 29 6 0.000000010 0.000001074 0.000000411 30 6 0.000001363 0.000002726 0.000001149 31 6 0.000001368 0.000002606 0.000001151 32 1 0.000006320 -0.000006378 -0.000001589 33 1 0.000006551 0.000000877 0.000001205 34 1 -0.000001273 -0.000001126 -0.000000594 35 1 -0.000000096 0.000004576 0.000001704 36 1 0.000000067 0.000004565 0.000001751 37 1 0.000000084 0.000001399 0.000000533 38 1 -0.000000850 -0.000001750 -0.000000761 39 1 -0.000004290 -0.000005616 -0.000002698 40 1 -0.000003392 -0.000002425 -0.000001362 41 1 -0.000002167 -0.000002099 -0.000001078 42 1 -0.000000091 0.000001125 0.000000406 43 1 0.000002380 0.000004059 0.000001860 44 1 0.000003852 0.000002260 0.000001358 45 1 0.000002979 0.000000050 0.000000422 46 1 -0.000004794 0.000001710 0.000000018 47 1 -0.000004754 0.000004845 0.000001206 48 1 -0.000004008 0.000003399 0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007219 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000024 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= -4.96D-11 DEPred=-2.89D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.24895051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -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 0.000135 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.880130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902449 8.102857 6.706416 2 9 0 -1.699268 11.030202 3.033327 3 9 0 2.320428 9.171558 -0.074992 4 8 0 1.177583 8.315591 4.491137 5 7 0 1.079844 11.286279 4.981156 6 7 0 2.365015 11.070267 5.328350 7 7 0 2.159987 13.023986 4.212444 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576368 4.014622 12.029196 10 6 0 2.968607 12.139589 4.846940 11 6 0 0.978612 12.447411 4.314618 12 6 0 0.046896 10.313635 5.240531 13 6 0 0.063549 9.133600 4.239015 14 6 0 -1.257828 8.318818 4.395546 15 6 0 -1.261729 7.089071 3.486855 16 6 0 -1.427506 7.895018 5.824001 17 6 0 -2.170452 7.374826 8.072027 18 6 0 -0.877063 7.027923 7.795429 19 6 0 2.820372 4.524969 11.313530 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208797 6.272119 10.078868 22 6 0 0.686805 5.661120 10.934427 23 6 0 1.889665 5.153241 10.432873 24 6 0 2.180767 5.263856 9.070549 25 6 0 1.275263 5.874593 8.223258 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221017 9.172599 1.994428 28 6 0 1.316972 9.629085 0.693061 29 6 0 0.422668 10.534045 0.153058 30 6 0 -0.605849 11.000361 0.960022 31 6 0 -0.699045 10.542226 2.258830 32 1 0 4.029081 12.289083 4.964763 33 1 0 0.039475 12.822866 3.943786 34 1 0 0.993770 7.855460 5.327934 35 1 0 -2.085063 8.974378 4.124951 36 1 0 -2.727331 7.232063 8.981699 37 1 0 -1.126518 6.675009 10.482830 38 1 0 0.465371 5.580083 11.988529 39 1 0 3.109696 4.870427 8.684150 40 1 0 1.494100 5.955036 7.169079 41 1 0 1.937959 8.466331 2.381120 42 1 0 0.532954 10.865649 -0.868443 43 1 0 -1.330823 11.713268 0.596411 44 1 0 -0.907583 10.831376 5.208798 45 1 0 0.198786 9.920673 6.242960 46 1 0 -0.410931 6.452186 3.721426 47 1 0 -2.176954 6.517099 3.627395 48 1 0 -1.196990 7.386890 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848564 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647512 4.215518 4.784173 0.000000 5 N 5.382319 3.403393 5.619229 3.012417 0.000000 6 N 6.200868 4.667670 5.727407 3.114347 1.348655 7 N 7.487701 4.501039 5.766200 4.817860 2.185693 8 N 2.551119 5.225409 7.391482 2.794644 4.523116 9 N 9.328490 12.568865 13.216761 9.004157 10.429981 10 C 7.363569 5.129229 5.784009 4.237608 2.076915 11 C 6.297498 3.289564 5.639180 4.140372 1.342665 12 C 3.966736 2.904188 5.893053 2.415000 1.442322 13 C 3.993450 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753038 3.991195 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300912 17 C 1.711941 6.242778 9.474712 4.991707 5.951249 18 C 2.538429 6.274701 8.761429 4.098536 5.466554 19 C 8.171747 11.458925 12.310125 7.975751 9.425694 20 C 3.975516 7.546834 9.489565 4.772258 6.241993 21 C 4.688368 8.631367 10.858388 6.109055 7.265608 22 C 6.059777 9.846206 11.670442 6.985919 8.199898 23 C 6.749154 10.108036 11.258226 6.768437 8.245677 24 C 6.283959 9.206165 9.946385 5.593789 7.362387 25 C 4.971846 7.897058 8.990179 4.460576 6.311558 26 C 5.203827 2.363852 3.615359 2.349413 2.870365 27 C 6.352177 3.613595 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603291 29 C 7.740386 3.611749 2.347312 4.930554 4.930342 30 C 6.833078 2.344152 3.602621 4.780941 4.369535 31 C 5.530508 1.355880 4.054957 3.669173 3.336034 32 H 8.282750 6.174886 6.167462 4.913654 3.115106 33 H 6.210115 2.658159 5.889429 4.680855 2.125936 34 H 4.140282 4.753595 5.716971 0.972490 3.449375 35 H 2.844579 2.359426 6.089890 3.348574 4.011809 36 H 2.442511 7.132033 10.548231 6.048762 6.850955 37 H 4.410667 8.648170 11.383401 6.625766 7.510011 38 H 6.753319 10.704443 12.722755 8.012561 9.057678 39 H 7.106751 9.643690 9.790058 5.760518 7.680860 40 H 4.914960 7.284185 7.969028 3.583821 5.777609 41 H 6.501527 4.497581 2.583818 2.247903 3.930478 42 H 8.764331 4.498189 2.587387 5.970213 5.890147 43 H 7.268923 2.557516 4.499190 5.745015 5.021915 44 H 3.696913 2.323569 6.410421 3.345464 2.051493 45 H 3.624487 3.890425 6.706643 2.569672 2.057496 46 H 4.224043 4.805363 5.410000 2.566732 5.213232 47 H 3.538551 4.577029 6.401584 3.903018 5.931652 48 H 4.648388 3.725026 4.678877 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687454 0.000000 9 N 9.805654 12.011511 7.606904 0.000000 10 C 1.318912 1.355953 6.150979 10.861366 0.000000 11 C 2.201430 1.318532 5.760395 11.720708 2.082834 12 C 2.440058 3.587216 3.289146 9.910637 3.467768 13 C 3.199074 4.419374 2.954251 9.961464 4.224323 14 C 4.643876 5.818384 2.463370 10.008406 5.715312 15 C 5.691599 6.888966 3.133196 10.287421 6.727058 16 C 4.971025 6.463245 1.301480 8.865703 6.188444 17 C 6.461772 8.097042 2.300805 7.744424 7.714536 18 C 5.739171 7.616707 1.376340 6.843816 7.043570 19 C 8.880915 11.094811 6.465149 1.159381 9.991056 20 C 6.218579 8.288063 2.455724 5.377842 7.513930 21 C 7.225936 9.252772 3.729504 4.819497 8.479161 22 C 7.968899 10.078051 4.867718 3.501293 9.177945 23 C 7.829004 10.035708 5.070850 2.586439 9.009762 24 C 6.910312 9.155394 4.228682 3.501697 8.107729 25 C 6.046742 8.245192 2.849258 4.820761 7.315539 26 C 3.623583 4.165871 4.410380 11.311539 4.260267 27 C 4.003113 4.542515 5.168121 11.526014 4.471456 28 C 4.966015 4.962065 6.510772 12.850488 5.126913 29 C 5.553728 5.069192 7.179011 13.910117 5.576030 30 C 5.283296 4.724740 6.658579 13.741111 5.402103 31 C 4.369124 4.260260 5.336461 12.503953 4.764615 32 H 2.094474 2.144663 6.881644 10.889347 1.077422 33 H 3.224400 2.146904 6.089137 12.468706 3.140440 34 H 3.495039 5.414614 1.963203 8.144248 4.741845 35 H 5.064002 5.867490 3.314918 10.914581 6.006614 36 H 7.349201 8.954219 3.340512 7.705569 8.580428 37 H 7.620877 9.509384 4.075698 5.620147 8.854092 38 H 8.837916 10.897290 5.825664 3.482905 10.014769 39 H 7.089002 9.347653 4.861877 3.484182 8.220997 40 H 5.505666 7.691239 2.492031 5.632210 6.768692 41 H 3.955885 4.916835 4.920317 10.751161 4.542613 42 H 6.465180 5.755091 8.247497 14.918044 6.341997 43 H 6.038536 5.194174 7.413557 14.630730 6.060846 44 H 3.283484 3.900032 3.763828 10.634463 4.106971 45 H 2.617370 4.195218 2.695271 8.931408 3.813707 46 H 5.622700 7.073845 2.924825 9.532016 6.710783 47 H 6.652374 7.841616 3.442820 10.485866 7.718581 48 H 5.881061 6.795666 4.132945 11.228262 6.762003 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438663 1.547836 0.000000 14 C 4.696115 2.528952 1.560259 0.000000 15 C 5.866526 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054491 4.644416 4.772423 3.903910 4.683079 18 C 6.703016 4.263462 4.238715 3.656583 4.326143 19 C 10.730421 8.836410 8.881909 8.881639 9.192117 20 C 7.544253 5.242694 5.250233 4.912802 5.438273 21 C 8.530577 6.309417 6.508927 6.131035 6.725378 22 C 9.484765 7.380775 7.568032 7.321334 7.829569 23 C 9.563889 7.548900 7.585634 7.508456 7.869301 24 C 8.698708 6.687505 6.542267 6.558383 6.808806 25 C 7.652935 5.487317 5.288060 5.200209 5.508612 26 C 3.288789 2.527654 1.516856 2.516161 3.004354 27 C 4.020750 3.635617 2.525752 3.555135 3.568258 28 C 4.601426 4.770868 3.793463 4.696253 4.572380 29 C 4.613959 5.106091 4.334196 5.072474 5.081264 30 C 3.982184 4.384111 3.832061 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119495 6.636145 7.564193 33 H 1.077247 2.824507 3.701138 4.708878 5.897315 34 H 4.702452 2.635685 1.919556 2.480673 3.010681 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919313 5.584690 5.822191 4.936930 5.688739 37 H 8.706265 6.488313 6.815142 6.306693 7.009522 38 H 10.310797 8.253310 8.534865 8.253695 8.805588 39 H 9.002500 7.132165 6.871162 7.025581 7.144481 40 H 7.110879 4.981073 4.553572 4.566515 4.737025 41 H 4.528549 3.894212 2.722211 3.780572 3.654792 42 H 5.437343 6.153091 5.413544 6.115785 6.037553 43 H 4.438189 5.042314 4.676273 5.095198 5.453681 44 H 2.639860 1.086321 2.183123 2.664019 4.134653 45 H 3.272772 1.087361 2.157213 2.846156 4.212741 46 H 6.182671 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818014 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763927 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259294 6.735350 27 C 4.828304 7.188272 6.530941 10.535847 7.363991 28 C 6.071712 8.467168 7.875498 11.878829 8.740177 29 C 6.522821 8.911509 8.508115 12.900159 9.518455 30 C 5.828942 8.134685 7.910538 12.683250 9.047372 31 C 4.499867 6.781645 6.560178 11.427216 7.714892 32 H 7.058359 8.499365 7.730635 10.101944 8.036102 33 H 5.474571 7.183821 7.018301 11.441223 8.011358 34 H 2.471886 4.215845 3.205208 7.089147 3.804146 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032376 2.676903 4.580454 2.144324 41 H 4.848317 7.103298 6.269617 9.803108 6.921683 42 H 7.580030 9.971271 9.580134 13.922534 10.586928 43 H 6.474263 8.684001 8.601408 13.555836 9.809052 44 H 3.044831 4.662687 4.599766 9.536046 5.744245 45 H 2.631280 3.929390 3.454796 7.854745 4.314302 46 H 2.745179 4.782772 4.140804 8.473225 5.014663 47 H 2.699150 4.526642 4.395813 9.381819 5.560746 48 H 3.427842 5.713701 5.375104 10.150667 6.475185 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000451 7.886266 6.675566 27 C 8.707200 9.619743 9.370683 8.140694 7.048271 28 C 10.084174 11.001247 10.734296 9.485973 8.414382 29 C 10.820557 11.834402 11.695287 10.506543 9.357646 30 C 10.279459 11.387151 11.408388 10.317625 9.086622 31 C 8.923404 10.050460 10.127071 9.085924 7.826819 32 H 8.962005 9.525628 9.241080 8.344312 7.703700 33 H 8.978483 10.028893 10.215410 9.381229 8.253457 34 H 5.150195 6.028442 5.845085 4.704524 3.519371 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910032 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287246 9.088105 8.706872 7.420462 6.425484 42 H 11.895139 12.900330 12.735463 11.527313 10.398110 43 H 10.990088 12.148000 12.254040 11.213260 9.952418 44 H 6.707660 7.877592 8.207118 7.446362 6.198507 45 H 5.309639 6.355456 6.568322 5.797367 4.631539 46 H 6.363203 7.338815 7.212734 6.061531 4.841835 47 H 6.749456 7.894716 8.044379 7.084369 5.783821 48 H 7.780931 8.868506 8.852834 7.736655 6.467107 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140940 5.140096 5.716517 6.264095 6.259500 33 H 3.391224 4.303543 4.732805 4.444678 3.555393 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235029 8.256942 9.529094 9.938334 9.113071 37 H 8.325910 9.154335 10.513648 11.135364 10.472041 38 H 10.034674 10.647030 12.029433 12.830508 12.335109 39 H 8.102656 8.174850 9.471863 10.586605 10.537719 40 H 5.847104 6.099533 7.447739 8.446291 8.271486 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175522 5.236266 4.262828 45 H 3.443815 4.433350 5.668928 6.124806 5.451844 46 H 3.360045 3.611984 4.716920 5.485408 5.324400 47 H 3.996065 4.611342 5.522889 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720906 0.000000 33 H 2.930155 4.152623 0.000000 34 H 4.416303 5.385352 5.244203 0.000000 35 H 2.803854 7.005378 4.399698 3.489750 0.000000 36 H 7.763252 9.346567 8.018282 5.252162 5.199632 37 H 9.097927 9.409946 9.050678 5.697546 6.828509 38 H 10.983887 10.346207 10.833152 7.058334 8.936544 39 H 9.378728 8.349584 9.753901 4.965052 8.038297 40 H 7.068432 7.169748 7.725641 2.692908 5.585118 41 H 3.358287 5.065712 5.002556 3.154104 4.414042 42 H 3.376724 6.948047 5.218407 6.904251 5.946840 43 H 2.129348 6.938490 3.783365 6.532513 4.530010 44 H 2.971432 5.153166 2.542284 3.533471 2.451454 45 H 4.131067 4.681272 3.705982 2.394656 3.255365 46 H 4.353231 7.438344 6.390451 2.554062 3.054014 47 H 4.500981 8.580165 6.691440 3.838820 2.508830 48 H 3.199625 7.596597 5.773597 3.653536 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264134 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303709 4.943407 4.291269 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176551 8.845200 10.139095 7.350624 5.424773 42 H 10.993530 12.213382 13.901205 11.568678 9.467823 43 H 9.609604 11.098066 13.062260 11.487132 9.183539 44 H 5.522800 6.718537 8.684805 7.984329 5.778363 45 H 4.826124 5.501570 7.205787 6.319635 4.273384 46 H 5.800379 6.802816 8.359036 6.286923 3.970216 47 H 5.429794 6.937243 8.818642 7.498731 5.131869 48 H 6.718274 8.072713 9.857312 7.990376 5.624822 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245733 4.714974 0.000000 45 H 4.478129 7.181692 6.118547 1.767179 0.000000 46 H 3.372015 6.437116 6.187964 4.651478 4.331315 47 H 4.720723 6.816601 6.074782 4.767088 4.906082 48 H 3.316141 5.104182 4.705443 4.427652 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973089279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574583142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000007 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000102 0.000005404 0.000002047 2 9 0.000002820 0.000004116 0.000001938 3 9 -0.000002528 -0.000002218 -0.000001186 4 8 -0.000000979 -0.000001269 -0.000000577 5 7 0.000004312 -0.000001243 0.000000245 6 7 0.000004374 -0.000003587 -0.000000801 7 7 0.000007120 -0.000002964 -0.000000167 8 7 -0.000001399 0.000001137 0.000000302 9 7 -0.000003519 -0.000007263 -0.000003182 10 6 0.000005982 -0.000004324 -0.000000917 11 6 0.000006253 -0.000000952 0.000000393 12 6 0.000003017 0.000000604 0.000000607 13 6 0.000000249 0.000000898 0.000000308 14 6 -0.000001032 0.000003053 0.000000984 15 6 -0.000003845 0.000003244 0.000000712 16 6 -0.000000957 0.000003065 0.000001001 17 6 -0.000000202 0.000003823 0.000001428 18 6 -0.000001093 0.000001554 0.000000494 19 6 -0.000003179 -0.000005720 -0.000002584 20 6 -0.000001623 -0.000000271 -0.000000330 21 6 -0.000000858 -0.000000114 -0.000000184 22 6 -0.000001436 -0.000001857 -0.000000881 23 6 -0.000002624 -0.000003888 -0.000001786 24 6 -0.000003356 -0.000004081 -0.000002065 25 6 -0.000002849 -0.000002299 -0.000001228 26 6 0.000000122 0.000000901 0.000000295 27 6 -0.000001229 -0.000000737 -0.000000372 28 6 -0.000001231 -0.000000602 -0.000000456 29 6 -0.000000011 0.000001079 0.000000423 30 6 0.000001334 0.000002676 0.000001297 31 6 0.000001520 0.000002492 0.000001129 32 1 0.000006285 -0.000006397 -0.000001569 33 1 0.000006583 0.000000871 0.000001198 34 1 -0.000001263 -0.000001135 -0.000000608 35 1 -0.000000083 0.000004559 0.000001719 36 1 0.000000080 0.000004560 0.000001735 37 1 0.000000101 0.000001422 0.000000542 38 1 -0.000000824 -0.000001739 -0.000000781 39 1 -0.000004277 -0.000005650 -0.000002695 40 1 -0.000003389 -0.000002450 -0.000001368 41 1 -0.000002133 -0.000002113 -0.000001068 42 1 -0.000000080 0.000001117 0.000000405 43 1 0.000002373 0.000004063 0.000001840 44 1 0.000003950 0.000002235 0.000001382 45 1 0.000002984 0.000000039 0.000000387 46 1 -0.000004812 0.000001721 0.000000011 47 1 -0.000004748 0.000004854 0.000001212 48 1 -0.000004002 0.000003387 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007263 RMS 0.000002682 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 0.000000035 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= 3.87D-11 DEPred=-7.88D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.55670443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 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D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.719075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102892 6.706429 2 9 0 -1.699286 11.030185 3.033305 3 9 0 2.320447 9.171561 -0.074978 4 8 0 1.177588 8.315619 4.491153 5 7 0 1.079823 11.286297 4.981163 6 7 0 2.364984 11.070301 5.328407 7 7 0 2.159982 13.023992 4.212445 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576362 4.014571 12.029168 10 6 0 2.968585 12.139616 4.846993 11 6 0 0.978608 12.447410 4.314591 12 6 0 0.046872 10.313653 5.240526 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261707 7.089063 3.486863 16 6 0 -1.427502 7.895023 5.824002 17 6 0 -2.170436 7.374860 8.072039 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820367 4.524930 11.313508 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208768 6.272157 10.078873 22 6 0 0.686832 5.661146 10.934426 23 6 0 1.889664 5.153216 10.432858 24 6 0 2.180742 5.263794 9.070526 25 6 0 1.275241 5.874544 8.223241 26 6 0 0.192236 9.629928 2.811445 27 6 0 1.221026 9.172607 1.994436 28 6 0 1.316982 9.629084 0.693066 29 6 0 0.422670 10.534028 0.153051 30 6 0 -0.605857 11.000339 0.960006 31 6 0 -0.699054 10.542213 2.258817 32 1 0 4.029054 12.289120 4.964851 33 1 0 0.039481 12.822849 3.943717 34 1 0 0.993771 7.855480 5.327945 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727310 7.232110 8.981717 37 1 0 -1.126467 6.675088 10.482846 38 1 0 0.465416 5.580138 11.988535 39 1 0 3.109649 4.870325 8.684115 40 1 0 1.494058 5.954959 7.169056 41 1 0 1.937974 8.466350 2.381138 42 1 0 0.532958 10.865625 -0.868452 43 1 0 -1.330837 11.713235 0.596385 44 1 0 -0.907608 10.831390 5.208776 45 1 0 0.198750 9.920696 6.242959 46 1 0 -0.410903 6.452189 3.721442 47 1 0 -2.176926 6.517082 3.627401 48 1 0 -1.196964 7.386876 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382284 3.403409 5.619237 3.012407 0.000000 6 N 6.200819 4.667697 5.727458 3.114351 1.348655 7 N 7.487673 4.501066 5.766192 4.817837 2.185693 8 N 2.551119 5.225417 7.391476 2.794645 4.523124 9 N 9.328490 12.568885 13.216741 9.004155 10.430009 10 C 7.363526 5.129262 5.784050 4.237599 2.076915 11 C 6.297477 3.289580 5.639152 4.140347 1.342665 12 C 3.966705 2.904189 5.893055 2.414998 1.442322 13 C 3.993438 2.856275 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437289 3.822758 15 C 3.753058 3.991194 5.464004 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242774 9.474706 4.991697 5.951221 18 C 2.538429 6.274705 8.761422 4.098530 5.466546 19 C 8.171747 11.458943 12.310107 7.975749 9.425718 20 C 3.975516 7.546843 9.489554 4.772253 6.241997 21 C 4.688369 8.631368 10.858369 6.109037 7.265584 22 C 6.059778 9.846211 11.670420 6.985903 8.199885 23 C 6.749153 10.108052 11.258210 6.768435 8.245696 24 C 6.283957 9.206190 9.946377 5.593801 7.362435 25 C 4.971843 7.897081 8.990174 4.460591 6.311603 26 C 5.203819 2.363852 3.615359 2.349414 2.870373 27 C 6.352172 3.613594 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740381 3.611749 2.347312 4.930554 4.930357 30 C 6.833071 2.344152 3.602620 4.780941 4.369553 31 C 5.530500 1.355880 4.054957 3.669173 3.336050 32 H 8.282701 6.174923 6.167527 4.913651 3.115106 33 H 6.210108 2.658159 5.889365 4.680823 2.125935 34 H 4.140271 4.753596 5.716968 0.972490 3.449371 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132028 10.548225 6.048751 6.850921 37 H 4.410669 8.648159 11.383376 6.625737 7.509958 38 H 6.753321 10.704443 12.722729 8.012539 9.057649 39 H 7.106749 9.643723 9.790056 5.760542 7.680933 40 H 4.914955 7.284216 7.969032 3.583857 5.777683 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890163 43 H 7.268915 2.557516 4.499190 5.745015 5.021936 44 H 3.696891 2.323564 6.410416 3.345464 2.051494 45 H 3.624439 3.890422 6.706648 2.569674 2.057494 46 H 4.224061 4.805362 5.409997 2.566735 5.213229 47 H 3.538583 4.577028 6.401581 3.903020 5.931652 48 H 4.648406 3.725025 4.678875 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687459 0.000000 9 N 9.805660 12.011534 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861372 0.000000 11 C 2.201429 1.318532 5.760407 11.720743 2.082834 12 C 2.440057 3.587216 3.289163 9.910671 3.467768 13 C 3.199087 4.419368 2.954256 9.961471 4.224328 14 C 4.643882 5.818385 2.463368 10.008400 5.715317 15 C 5.691610 6.888962 3.133181 10.287390 6.727065 16 C 4.971012 6.463241 1.301480 8.865701 6.188433 17 C 6.461720 8.097016 2.300805 7.744424 7.714490 18 C 5.739142 7.616698 1.376340 6.843815 7.043545 19 C 8.880917 11.094830 6.465147 1.159381 9.991057 20 C 6.218559 8.288062 2.455723 5.377841 7.513912 21 C 7.225878 9.252741 3.729501 4.819498 8.479105 22 C 7.968852 10.078031 4.867716 3.501293 9.177898 23 C 7.829000 10.035722 5.070848 2.586439 9.009758 24 C 6.910349 9.155438 4.228681 3.501696 8.107765 25 C 6.046776 8.245232 2.849258 4.820761 7.315572 26 C 3.623617 4.165872 4.410382 11.311541 4.260293 27 C 4.003154 4.542507 5.168119 11.526005 4.471486 28 C 4.966065 4.962064 6.510769 12.850477 5.126956 29 C 5.553781 5.069206 7.179010 13.910113 5.576082 30 C 5.283344 4.724764 6.658581 13.741116 5.402153 31 C 4.369163 4.260279 5.336465 12.503962 4.764654 32 H 2.094474 2.144663 6.881635 10.889338 1.077422 33 H 3.224400 2.146904 6.089155 12.468754 3.140440 34 H 3.495039 5.414600 1.963202 8.144247 4.741838 35 H 5.064011 5.867500 3.314919 10.914582 6.006625 36 H 7.349139 8.954187 3.340512 7.705569 8.580371 37 H 7.620785 9.509324 4.075694 5.620148 8.854002 38 H 8.837848 10.897251 5.825662 3.482906 10.014701 39 H 7.089076 9.347726 4.861877 3.484181 8.221070 40 H 5.505745 7.691308 2.492031 5.632210 6.768766 41 H 3.955919 4.916815 4.920312 10.751146 4.542630 42 H 6.465236 5.755108 8.247495 14.918038 6.342054 43 H 6.038583 5.194208 7.413560 14.630740 6.060899 44 H 3.283481 3.900037 3.763855 10.634508 4.106971 45 H 2.617359 4.195219 2.695288 8.931450 3.813701 46 H 5.622708 7.073834 2.924805 9.531977 6.710784 47 H 6.652381 7.841615 3.442802 10.485828 7.718586 48 H 5.881082 6.795665 4.132932 11.228230 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054478 4.644397 4.772414 3.903911 4.683088 18 C 6.703018 4.263465 4.238714 3.656581 4.326137 19 C 10.730453 8.836442 8.881916 8.881634 9.192088 20 C 7.544266 5.242708 5.250235 4.912799 5.438258 21 C 8.530566 6.309409 6.508917 6.131031 6.725371 22 C 9.484764 7.380777 7.568026 7.321329 7.829557 23 C 9.563916 7.548927 7.585639 7.508452 7.869275 24 C 8.698758 6.687554 6.542285 6.558379 6.808771 25 C 7.652981 5.487365 5.288078 5.200206 5.508579 26 C 3.288773 2.527655 1.516856 2.516161 3.004353 27 C 4.020724 3.635618 2.525752 3.555135 3.568256 28 C 4.601402 4.770870 3.793463 4.696252 4.572378 29 C 4.613947 5.106093 4.334196 5.072473 5.081260 30 C 3.982183 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119505 6.636151 7.564205 33 H 1.077247 2.824506 3.701116 4.708871 5.897297 34 H 4.702439 2.635691 1.919558 2.480671 3.010674 35 H 4.635094 2.753792 2.157521 1.089632 2.153933 36 H 7.919296 5.584667 5.822181 4.936931 5.688750 37 H 8.706228 6.488282 6.815120 6.306688 7.009525 38 H 10.310782 8.253301 8.534852 8.253690 8.805580 39 H 9.002572 7.132231 6.871190 7.025577 7.144437 40 H 7.110948 4.981143 4.553605 4.566512 4.736980 41 H 4.528517 3.894212 2.722211 3.780572 3.654792 42 H 5.437332 6.153094 5.413544 6.115783 6.037550 43 H 4.438198 5.042316 4.676273 5.095197 5.453678 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272777 1.087361 2.157213 2.846149 4.212736 46 H 6.182656 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828302 7.188266 6.530935 10.535839 7.363984 28 C 6.071711 8.467163 7.875492 11.878819 8.740170 29 C 6.522819 8.911504 8.508111 12.900155 9.518451 30 C 5.828941 8.134681 7.910537 12.683255 9.047373 31 C 4.499866 6.781640 6.560178 11.427224 7.714895 32 H 7.058345 8.499308 7.730599 10.101931 8.036071 33 H 5.474576 7.183826 7.018318 11.441268 8.011384 34 H 2.471882 4.215833 3.205201 7.089146 3.804141 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803093 6.921673 42 H 7.580028 9.971267 9.580130 13.922529 10.586923 43 H 6.474262 8.683998 8.601408 13.555845 9.809056 44 H 3.044839 4.662682 4.599782 9.536089 5.744272 45 H 2.631268 3.929358 3.454793 7.854785 4.314318 46 H 2.745178 4.782779 4.140794 8.473187 5.014642 47 H 2.699151 4.526658 4.395807 9.381783 5.560728 48 H 3.427843 5.713709 5.375099 10.150638 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054208 9.000453 7.886278 6.675579 27 C 8.707184 9.619727 9.370675 8.140696 7.048275 28 C 10.084158 11.001231 10.734286 9.485972 8.414384 29 C 10.820545 11.834391 11.695283 10.506548 9.357651 30 C 10.279452 11.387147 11.408392 10.317637 9.086633 31 C 8.923398 10.050457 10.127077 9.085940 7.826834 32 H 8.961931 9.525562 9.241061 8.344341 7.703725 33 H 8.978493 10.028912 10.215449 9.381284 8.253507 34 H 5.150178 6.028428 5.845083 4.704535 3.519386 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088084 8.706858 7.420459 6.425484 42 H 11.895126 12.900319 12.735458 11.527315 10.398113 43 H 10.990084 12.147998 12.254047 11.213275 9.952431 44 H 6.707669 7.877610 8.207157 7.446418 6.198561 45 H 5.309628 6.355459 6.568357 5.797428 4.631598 46 H 6.363191 7.338795 7.212700 6.061486 4.841792 47 H 6.749454 7.894704 8.044348 7.084322 5.783776 48 H 7.780924 8.868492 8.852809 7.736621 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140975 5.140140 5.716579 6.264166 6.259564 33 H 3.391182 4.303488 4.732746 4.444624 3.555354 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256935 9.529088 9.938329 9.113066 37 H 8.325890 9.154312 10.513625 11.135345 10.472026 38 H 10.034660 10.647009 12.029412 12.830492 12.335099 39 H 8.102677 8.174860 9.471869 10.586616 10.537738 40 H 5.847128 6.099549 7.447751 8.446305 8.271506 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360044 3.611982 4.716917 5.485405 5.324397 47 H 3.996064 4.611341 5.522886 5.913109 5.448197 48 H 2.664159 3.039033 3.795494 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720954 0.000000 33 H 2.930123 4.152623 0.000000 34 H 4.416303 5.385345 5.244188 0.000000 35 H 2.803854 7.005390 4.399701 3.489749 0.000000 36 H 7.763246 9.346498 8.018288 5.252150 5.199634 37 H 9.097911 9.409836 9.050669 5.697520 6.828508 38 H 10.983879 10.346115 10.833161 7.058314 8.936544 39 H 9.378752 8.349655 9.753971 4.965075 8.038299 40 H 7.068457 7.169820 7.725705 2.692946 5.585119 41 H 3.358287 5.065744 5.002501 3.154101 4.414043 42 H 3.376724 6.948126 5.218354 6.904249 5.946839 43 H 2.129348 6.938557 3.783338 6.532513 4.530009 44 H 2.971426 5.153165 2.542295 3.533480 2.451457 45 H 4.131067 4.681263 3.705991 2.394666 3.255356 46 H 4.353229 7.438350 6.390427 2.554053 3.054014 47 H 4.500979 8.580174 6.691429 3.838812 2.508830 48 H 3.199622 7.596621 5.773571 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264146 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845173 10.139069 7.350628 5.424786 42 H 10.993526 12.213364 13.901189 11.568686 9.467834 43 H 9.609600 11.098053 13.062254 11.487154 9.183560 44 H 5.522791 6.718523 8.684813 7.984399 5.778432 45 H 4.826087 5.501528 7.205776 6.319717 4.273471 46 H 5.800389 6.802815 8.359021 6.286868 3.970158 47 H 5.429815 6.937258 8.818640 7.498670 5.131805 48 H 6.718286 8.072715 9.857303 7.990334 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478134 7.181695 6.118547 1.767180 0.000000 46 H 3.372014 6.437113 6.187961 4.651481 4.331312 47 H 4.720722 6.816597 6.074778 4.767092 4.906075 48 H 3.316141 5.104178 4.705439 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971673938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573167842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000012 0.000015 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3143 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2549 453. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000086 0.000005413 0.000002061 2 9 0.000002786 0.000004169 0.000001913 3 9 -0.000002545 -0.000002208 -0.000001171 4 8 -0.000001059 -0.000001248 -0.000000642 5 7 0.000004778 -0.000001108 -0.000000018 6 7 0.000004409 -0.000003507 -0.000000668 7 7 0.000006997 -0.000002884 -0.000000171 8 7 -0.000001412 0.000001239 0.000000246 9 7 -0.000003611 -0.000007199 -0.000003220 10 6 0.000005963 -0.000004685 -0.000000943 11 6 0.000006043 -0.000000774 0.000000618 12 6 0.000003008 0.000000504 0.000000604 13 6 0.000000278 0.000000622 0.000000300 14 6 -0.000001118 0.000003044 0.000001030 15 6 -0.000003827 0.000003296 0.000000745 16 6 -0.000000783 0.000002977 0.000001036 17 6 -0.000000369 0.000003777 0.000001377 18 6 -0.000001043 0.000001626 0.000000427 19 6 -0.000003077 -0.000005755 -0.000002571 20 6 -0.000001580 -0.000000306 -0.000000300 21 6 -0.000000922 -0.000000110 -0.000000159 22 6 -0.000001381 -0.000001914 -0.000000909 23 6 -0.000002620 -0.000003899 -0.000001847 24 6 -0.000003302 -0.000004094 -0.000001929 25 6 -0.000002820 -0.000002283 -0.000001249 26 6 0.000000243 0.000000843 0.000000381 27 6 -0.000001134 -0.000000762 -0.000000475 28 6 -0.000001203 -0.000000667 -0.000000313 29 6 0.000000006 0.000001093 0.000000378 30 6 0.000001366 0.000002730 0.000001135 31 6 0.000001348 0.000002609 0.000001204 32 1 0.000006317 -0.000006380 -0.000001602 33 1 0.000006544 0.000000862 0.000001197 34 1 -0.000001261 -0.000001128 -0.000000570 35 1 -0.000000104 0.000004572 0.000001716 36 1 0.000000060 0.000004582 0.000001739 37 1 0.000000086 0.000001386 0.000000544 38 1 -0.000000845 -0.000001754 -0.000000754 39 1 -0.000004289 -0.000005616 -0.000002692 40 1 -0.000003377 -0.000002424 -0.000001368 41 1 -0.000002166 -0.000002102 -0.000001101 42 1 -0.000000097 0.000001125 0.000000406 43 1 0.000002385 0.000004056 0.000001852 44 1 0.000003840 0.000002247 0.000001344 45 1 0.000002974 0.000000085 0.000000448 46 1 -0.000004797 0.000001709 0.000000020 47 1 -0.000004757 0.000004838 0.000001201 48 1 -0.000004019 0.000003406 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007199 RMS 0.000002681 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 0.000000038 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= -4.09D-12 DEPred=-1.72D-11 R= 2.38D-01 Trust test= 2.38D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.22295070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64317 0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 -0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13298 -0.00000 0.00000 -0.00001 -0.00001 3.13298 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24164 0.00000 0.00000 -0.00002 -0.00002 1.24162 D6 -0.85335 -0.00000 0.00000 -0.00002 -0.00002 -0.85336 D7 -2.93645 -0.00000 0.00000 -0.00002 -0.00002 -2.93646 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 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D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.206121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902450 8.102853 6.706414 2 9 0 -1.699265 11.030203 3.033330 3 9 0 2.320427 9.171559 -0.074994 4 8 0 1.177583 8.315587 4.491135 5 7 0 1.079846 11.286277 4.981155 6 7 0 2.365020 11.070262 5.328339 7 7 0 2.159985 13.023988 4.212445 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576368 4.014628 12.029201 10 6 0 2.968608 12.139587 4.846931 11 6 0 0.978610 12.447412 4.314624 12 6 0 0.046900 10.313632 5.240532 13 6 0 0.063550 9.133597 4.239014 14 6 0 -1.257828 8.318818 4.395545 15 6 0 -1.261732 7.089071 3.486854 16 6 0 -1.427506 7.895016 5.824000 17 6 0 -2.170453 7.374822 8.072025 18 6 0 -0.877063 7.027922 7.795428 19 6 0 2.820372 4.524974 11.313533 20 6 0 0.069201 6.385526 8.712605 21 6 0 -0.208800 6.272116 10.078867 22 6 0 0.686803 5.661119 10.934428 23 6 0 1.889665 5.153244 10.432876 24 6 0 2.180769 5.263861 9.070552 25 6 0 1.275265 5.874596 8.223260 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221017 9.172599 1.994426 28 6 0 1.316972 9.629087 0.693060 29 6 0 0.422668 10.534048 0.153060 30 6 0 -0.605848 11.000365 0.960024 31 6 0 -0.699044 10.542227 2.258833 32 1 0 4.029084 12.289079 4.964747 33 1 0 0.039471 12.822869 3.943800 34 1 0 0.993770 7.855456 5.327932 35 1 0 -2.085063 8.974378 4.124951 36 1 0 -2.727333 7.232058 8.981697 37 1 0 -1.126523 6.675004 10.482829 38 1 0 0.465366 5.580081 11.988530 39 1 0 3.109699 4.870435 8.684154 40 1 0 1.494103 5.955041 7.169082 41 1 0 1.937958 8.466328 2.381117 42 1 0 0.532954 10.865654 -0.868441 43 1 0 -1.330821 11.713273 0.596415 44 1 0 -0.907580 10.831372 5.208802 45 1 0 0.198792 9.920669 6.242960 46 1 0 -0.410935 6.452185 3.721424 47 1 0 -2.176958 6.517100 3.627393 48 1 0 -1.196992 7.386891 2.441874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848565 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647514 4.215518 4.784174 0.000000 5 N 5.382322 3.403389 5.619228 3.012420 0.000000 6 N 6.200875 4.667664 5.727397 3.114347 1.348655 7 N 7.487703 4.501033 5.766202 4.817865 2.185693 8 N 2.551119 5.225407 7.391484 2.794644 4.523115 9 N 9.328490 12.568862 13.216765 9.004158 10.429978 10 C 7.363574 5.129222 5.784001 4.237610 2.076915 11 C 6.297498 3.289561 5.639187 4.140377 1.342665 12 C 3.966739 2.904187 5.893053 2.415000 1.442322 13 C 3.993452 2.856275 4.868840 1.404911 2.493524 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753036 3.991196 5.464007 2.909154 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300913 17 C 1.711941 6.242778 9.474713 4.991708 5.951252 18 C 2.538429 6.274700 8.761431 4.098537 5.466554 19 C 8.171747 11.458922 12.310128 7.975752 9.425691 20 C 3.975516 7.546831 9.489568 4.772259 6.241993 21 C 4.688367 8.631366 10.858391 6.109057 7.265610 22 C 6.059777 9.846204 11.670445 6.985920 8.199898 23 C 6.749154 10.108034 11.258230 6.768438 8.245675 24 C 6.283959 9.206162 9.946388 5.593789 7.362383 25 C 4.971846 7.897056 8.990181 4.460576 6.311555 26 C 5.203827 2.363852 3.615359 2.349414 2.870364 27 C 6.352178 3.613595 2.343332 2.640059 3.661709 28 C 7.502888 4.066654 1.343935 4.021204 4.603289 29 C 7.740386 3.611749 2.347312 4.930554 4.930339 30 C 6.833078 2.344152 3.602621 4.780941 4.369531 31 C 5.530509 1.355880 4.054957 3.669173 3.336031 32 H 8.282757 6.174878 6.167450 4.913656 3.115106 33 H 6.210112 2.658159 5.889443 4.680862 2.125936 34 H 4.140283 4.753594 5.716971 0.972490 3.449376 35 H 2.844579 2.359426 6.089890 3.348574 4.011809 36 H 2.442511 7.132033 10.548232 6.048764 6.850959 37 H 4.410666 8.648169 11.383403 6.625768 7.510014 38 H 6.753319 10.704441 12.722758 8.012563 9.057679 39 H 7.106752 9.643687 9.790061 5.760517 7.680854 40 H 4.914960 7.284182 7.969029 3.583819 5.777603 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498189 2.587387 5.970213 5.890144 43 H 7.268923 2.557516 4.499190 5.745015 5.021911 44 H 3.696913 2.323570 6.410422 3.345464 2.051493 45 H 3.624493 3.890426 6.706642 2.569671 2.057496 46 H 4.224041 4.805364 5.410002 2.566731 5.213233 47 H 3.538548 4.577030 6.401585 3.903017 5.931651 48 H 4.648386 3.725027 4.678878 3.271169 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849096 6.687454 0.000000 9 N 9.805656 12.011510 7.606904 0.000000 10 C 1.318912 1.355953 6.150981 10.861369 0.000000 11 C 2.201430 1.318532 5.760394 11.720704 2.082834 12 C 2.440058 3.587216 3.289144 9.910632 3.467768 13 C 3.199072 4.419376 2.954250 9.961463 4.224322 14 C 4.643875 5.818384 2.463370 10.008406 5.715312 15 C 5.691597 6.888967 3.133198 10.287425 6.727057 16 C 4.971028 6.463246 1.301480 8.865703 6.188446 17 C 6.461780 8.097044 2.300805 7.744424 7.714542 18 C 5.739177 7.616708 1.376340 6.843816 7.043575 19 C 8.880917 11.094810 6.465150 1.159381 9.991059 20 C 6.218584 8.288063 2.455724 5.377842 7.513934 21 C 7.225944 9.252774 3.729504 4.819497 8.479168 22 C 7.968906 10.078053 4.867718 3.501293 9.177952 23 C 7.829007 10.035708 5.070850 2.586439 9.009766 24 C 6.910311 9.155392 4.228682 3.501697 8.107729 25 C 6.046741 8.245191 2.849258 4.820762 7.315540 26 C 3.623576 4.165872 4.410380 11.311538 4.260262 27 C 4.003104 4.542517 5.168122 11.526016 4.471451 28 C 4.966005 4.962065 6.510773 12.850490 5.126905 29 C 5.553717 5.069189 7.179012 13.910118 5.576019 30 C 5.283286 4.724735 6.658579 13.741110 5.402092 31 C 4.369116 4.260256 5.336460 12.503951 4.764607 32 H 2.094475 2.144663 6.881647 10.889353 1.077422 33 H 3.224400 2.146904 6.089134 12.468699 3.140440 34 H 3.495040 5.414618 1.963203 8.144248 4.741848 35 H 5.064001 5.867488 3.314918 10.914581 6.006612 36 H 7.349210 8.954222 3.340512 7.705569 8.580436 37 H 7.620888 9.509387 4.075698 5.620147 8.854101 38 H 8.837925 10.897292 5.825665 3.482905 10.014778 39 H 7.088998 9.347650 4.861877 3.484182 8.220995 40 H 5.505662 7.691235 2.492031 5.632210 6.768689 41 H 3.955878 4.916840 4.920318 10.751165 4.542610 42 H 6.465169 5.755088 8.247497 14.918046 6.341986 43 H 6.038527 5.194167 7.413556 14.630729 6.060835 44 H 3.283484 3.900031 3.763823 10.634455 4.106971 45 H 2.617372 4.195218 2.695269 8.931401 3.813709 46 H 5.622699 7.073848 2.924827 9.532021 6.710783 47 H 6.652373 7.841616 3.442822 10.485871 7.718580 48 H 5.881057 6.795666 4.132947 11.228266 6.762000 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438665 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866528 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892060 2.503899 1.499627 2.477757 17 C 7.054490 4.644417 4.772424 3.903910 4.683078 18 C 6.703014 4.263461 4.238715 3.656583 4.326144 19 C 10.730417 8.836405 8.881908 8.881640 9.192120 20 C 7.544251 5.242691 5.250233 4.912802 5.438275 21 C 8.530576 6.309415 6.508927 6.131035 6.725379 22 C 9.484763 7.380773 7.568032 7.321334 7.829571 23 C 9.563886 7.548896 7.585633 7.508457 7.869304 24 C 8.698704 6.687499 6.542265 6.558384 6.808810 25 C 7.652931 5.487312 5.288058 5.200209 5.508616 26 C 3.288792 2.527654 1.516856 2.516161 3.004354 27 C 4.020756 3.635617 2.525752 3.555135 3.568258 28 C 4.601431 4.770868 3.793463 4.696253 4.572381 29 C 4.613962 5.106090 4.334196 5.072475 5.081265 30 C 3.982184 4.384110 3.832061 4.406652 4.702475 31 C 3.266577 3.082080 2.546941 3.133901 3.707957 32 H 3.122998 4.453790 5.119493 6.636144 7.564191 33 H 1.077247 2.824507 3.701143 4.708879 5.897319 34 H 4.702455 2.635684 1.919556 2.480674 3.010682 35 H 4.635087 2.753794 2.157521 1.089632 2.153933 36 H 7.919312 5.584692 5.822192 4.936930 5.688737 37 H 8.706264 6.488314 6.815143 6.306693 7.009522 38 H 10.310795 8.253308 8.534865 8.253695 8.805590 39 H 9.002495 7.132157 6.871160 7.025582 7.144486 40 H 7.110875 4.981066 4.553569 4.566516 4.737030 41 H 4.528556 3.894212 2.722211 3.780572 3.654792 42 H 5.437345 6.153091 5.413544 6.115785 6.037555 43 H 4.438187 5.042314 4.676273 5.095198 5.453682 44 H 2.639859 1.086321 2.183122 2.664018 4.134652 45 H 3.272771 1.087361 2.157214 2.846157 4.212742 46 H 6.182675 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818016 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259293 6.735350 27 C 4.828304 7.188273 6.530942 10.535849 7.363992 28 C 6.071713 8.467169 7.875499 11.878831 8.740178 29 C 6.522821 8.911509 8.508115 12.900160 9.518455 30 C 5.828942 8.134685 7.910538 12.683249 9.047372 31 C 4.499867 6.781645 6.560178 11.427215 7.714891 32 H 7.058362 8.499374 7.730641 10.101951 8.036109 33 H 5.474569 7.183816 7.018297 11.441217 8.011352 34 H 2.471887 4.215846 3.205209 7.089147 3.804146 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718733 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032376 2.676903 4.580454 2.144324 41 H 4.848318 7.103299 6.269619 9.803111 6.921685 42 H 7.580030 9.971271 9.580134 13.922536 10.586928 43 H 6.474262 8.684001 8.601407 13.555835 9.809051 44 H 3.044828 4.662685 4.599761 9.536038 5.744239 45 H 2.631281 3.929394 3.454795 7.854739 4.314299 46 H 2.745179 4.782771 4.140805 8.473229 5.014665 47 H 2.699150 4.526641 4.395814 9.381824 5.560749 48 H 3.427842 5.713700 5.375105 10.150671 6.475187 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015680 9.054217 9.000451 7.886265 6.675566 27 C 8.707202 9.619745 9.370684 8.140695 7.048272 28 C 10.084176 11.001249 10.734298 9.485974 8.414383 29 C 10.820558 11.834403 11.695287 10.506544 9.357647 30 C 10.279459 11.387151 11.408388 10.317624 9.086621 31 C 8.923404 10.050460 10.127069 9.085923 7.826818 32 H 8.962016 9.525638 9.241087 8.344315 7.703702 33 H 8.978477 10.028887 10.215403 9.381223 8.253451 34 H 5.150196 6.028444 5.845085 4.704523 3.519371 35 H 6.802330 8.064111 8.377914 7.511606 6.139755 36 H 2.910031 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287249 9.088108 8.706875 7.420464 6.425486 42 H 11.895139 12.900332 12.735464 11.527314 10.398111 43 H 10.990087 12.147999 12.254039 11.213259 9.952417 44 H 6.707656 7.877586 8.207111 7.446354 6.198500 45 H 5.309638 6.355453 6.568317 5.797359 4.631532 46 H 6.363205 7.338817 7.212738 6.061536 4.841840 47 H 6.749458 7.894719 8.044384 7.084375 5.783826 48 H 7.780932 8.868508 8.852837 7.736659 6.467110 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140933 5.140087 5.716504 6.264081 6.259487 33 H 3.391232 4.303555 4.732818 4.444689 3.555401 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235030 8.256943 9.529094 9.938334 9.113071 37 H 8.325911 9.154338 10.513650 11.135365 10.472041 38 H 10.034675 10.647032 12.029435 12.830509 12.335109 39 H 8.102655 8.174851 9.471864 10.586605 10.537718 40 H 5.847103 6.099533 7.447740 8.446292 8.271486 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175524 5.236267 4.262829 45 H 3.443815 4.433350 5.668927 6.124805 5.451843 46 H 3.360046 3.611985 4.716921 5.485410 5.324402 47 H 3.996065 4.611343 5.522889 5.913114 5.448202 48 H 2.664160 3.039034 3.795498 4.215041 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720896 0.000000 33 H 2.930162 4.152623 0.000000 34 H 4.416303 5.385355 5.244206 0.000000 35 H 2.803854 7.005375 4.399698 3.489751 0.000000 36 H 7.763252 9.346578 8.018277 5.252164 5.199631 37 H 9.097927 9.409960 9.050673 5.697549 6.828508 38 H 10.983886 10.346220 10.833145 7.058336 8.936543 39 H 9.378726 8.349583 9.753895 4.965051 8.038298 40 H 7.068431 7.169746 7.725636 2.692906 5.585119 41 H 3.358287 5.065706 5.002567 3.154104 4.414042 42 H 3.376724 6.948032 5.218418 6.904251 5.946840 43 H 2.129348 6.938477 3.783370 6.532513 4.530010 44 H 2.971433 5.153166 2.542281 3.533469 2.451453 45 H 4.131067 4.681274 3.705979 2.394654 3.255368 46 H 4.353232 7.438344 6.390457 2.554063 3.054014 47 H 4.500982 8.580164 6.691441 3.838821 2.508829 48 H 3.199626 7.596592 5.773602 3.653536 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264134 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303709 4.943407 4.291270 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176553 8.845203 10.139099 7.350625 5.424774 42 H 10.993530 12.213383 13.901207 11.568679 9.467824 43 H 9.609603 11.098066 13.062259 11.487130 9.183538 44 H 5.522798 6.718533 8.684800 7.984321 5.778354 45 H 4.826129 5.501572 7.205785 6.319626 4.273375 46 H 5.800377 6.802816 8.359038 6.286930 3.970222 47 H 5.429792 6.937243 8.818644 7.498738 5.131876 48 H 6.718273 8.072713 9.857313 7.990381 5.624826 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245734 4.714976 0.000000 45 H 4.478128 7.181691 6.118547 1.767179 0.000000 46 H 3.372016 6.437118 6.187965 4.651477 4.331315 47 H 4.720723 6.816602 6.074783 4.767087 4.906084 48 H 3.316140 5.104184 4.705445 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973562765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575056616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000016 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000097 0.000005402 0.000002054 2 9 0.000002809 0.000004111 0.000001962 3 9 -0.000002545 -0.000002212 -0.000001167 4 8 -0.000000951 -0.000001279 -0.000000578 5 7 0.000004251 -0.000001335 0.000000344 6 7 0.000004364 -0.000003578 -0.000000877 7 7 0.000007244 -0.000002973 -0.000000199 8 7 -0.000001396 0.000001134 0.000000284 9 7 -0.000003513 -0.000007265 -0.000003190 10 6 0.000005946 -0.000004243 -0.000000865 11 6 0.000006253 -0.000000994 0.000000348 12 6 0.000003012 0.000000637 0.000000610 13 6 0.000000229 0.000000931 0.000000355 14 6 -0.000001007 0.000003056 0.000000988 15 6 -0.000003849 0.000003229 0.000000707 16 6 -0.000000963 0.000003068 0.000001017 17 6 -0.000000180 0.000003835 0.000001433 18 6 -0.000001125 0.000001547 0.000000496 19 6 -0.000003196 -0.000005720 -0.000002578 20 6 -0.000001619 -0.000000266 -0.000000349 21 6 -0.000000845 -0.000000122 -0.000000163 22 6 -0.000001419 -0.000001859 -0.000000880 23 6 -0.000002637 -0.000003876 -0.000001789 24 6 -0.000003369 -0.000004080 -0.000002063 25 6 -0.000002835 -0.000002310 -0.000001229 26 6 0.000000115 0.000000886 0.000000324 27 6 -0.000001204 -0.000000747 -0.000000397 28 6 -0.000001256 -0.000000565 -0.000000510 29 6 0.000000008 0.000001054 0.000000447 30 6 0.000001360 0.000002663 0.000001278 31 6 0.000001510 0.000002506 0.000001104 32 1 0.000006269 -0.000006399 -0.000001565 33 1 0.000006564 0.000000890 0.000001182 34 1 -0.000001270 -0.000001129 -0.000000621 35 1 -0.000000085 0.000004563 0.000001714 36 1 0.000000081 0.000004561 0.000001735 37 1 0.000000092 0.000001430 0.000000545 38 1 -0.000000821 -0.000001736 -0.000000791 39 1 -0.000004277 -0.000005655 -0.000002696 40 1 -0.000003390 -0.000002454 -0.000001368 41 1 -0.000002127 -0.000002117 -0.000001056 42 1 -0.000000082 0.000001112 0.000000420 43 1 0.000002368 0.000004064 0.000001842 44 1 0.000003965 0.000002240 0.000001387 45 1 0.000002984 0.000000027 0.000000370 46 1 -0.000004812 0.000001725 0.000000010 47 1 -0.000004746 0.000004856 0.000001213 48 1 -0.000004000 0.000003386 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007265 RMS 0.000002682 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 0.000000048 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.32D-11 DEPred=-2.21D-11 R= 5.98D-01 Trust test= 5.98D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.21465206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43914 0.56086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 0.00000 -0.00000 0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.454631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102874 6.706423 2 9 0 -1.699277 11.030193 3.033316 3 9 0 2.320438 9.171560 -0.074985 4 8 0 1.177585 8.315605 4.491145 5 7 0 1.079833 11.286288 4.981160 6 7 0 2.364999 11.070284 5.328378 7 7 0 2.159984 13.023990 4.212445 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576365 4.014596 12.029182 10 6 0 2.968595 12.139603 4.846966 11 6 0 0.978609 12.447411 4.314605 12 6 0 0.046884 10.313644 5.240528 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261718 7.089067 3.486859 16 6 0 -1.427504 7.895020 5.824001 17 6 0 -2.170444 7.374843 8.072033 18 6 0 -0.877059 7.027929 7.795430 19 6 0 2.820369 4.524949 11.313519 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208782 6.272139 10.078871 22 6 0 0.686819 5.661133 10.934427 23 6 0 1.889665 5.153228 10.432866 24 6 0 2.180754 5.263824 9.070538 25 6 0 1.275252 5.874567 8.223250 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172603 1.994432 28 6 0 1.316977 9.629085 0.693064 29 6 0 0.422669 10.534037 0.153055 30 6 0 -0.605853 11.000350 0.960014 31 6 0 -0.699050 10.542219 2.258824 32 1 0 4.029067 12.289102 4.964806 33 1 0 0.039477 12.822858 3.943753 34 1 0 0.993770 7.855470 5.327940 35 1 0 -2.085064 8.974371 4.124947 36 1 0 -2.727320 7.232087 8.981708 37 1 0 -1.126492 6.675050 10.482838 38 1 0 0.465394 5.580112 11.988533 39 1 0 3.109672 4.870375 8.684132 40 1 0 1.494078 5.954996 7.169067 41 1 0 1.937967 8.466340 2.381129 42 1 0 0.532956 10.865637 -0.868447 43 1 0 -1.330830 11.713251 0.596398 44 1 0 -0.907596 10.831383 5.208787 45 1 0 0.198768 9.920685 6.242959 46 1 0 -0.410917 6.452188 3.721434 47 1 0 -2.176940 6.517090 3.627398 48 1 0 -1.196977 7.386883 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848558 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382301 3.403401 5.619233 3.012412 0.000000 6 N 6.200843 4.667683 5.727431 3.114349 1.348655 7 N 7.487686 4.501052 5.766196 4.817849 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523120 9 N 9.328490 12.568875 13.216751 9.004156 10.429995 10 C 7.363547 5.129245 5.784029 4.237604 2.076915 11 C 6.297487 3.289572 5.639167 4.140360 1.342665 12 C 3.966720 2.904188 5.893054 2.414999 1.442322 13 C 3.993444 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753048 3.991195 5.464005 2.909156 5.033136 16 C 1.731274 4.206078 7.104552 2.956330 4.300909 17 C 1.711941 6.242776 9.474709 4.991702 5.951235 18 C 2.538429 6.274703 8.761426 4.098533 5.466550 19 C 8.171747 11.458934 12.310116 7.975751 9.425706 20 C 3.975516 7.546838 9.489560 4.772255 6.241995 21 C 4.688368 8.631367 10.858379 6.109046 7.265596 22 C 6.059778 9.846208 11.670431 6.985911 8.199891 23 C 6.749153 10.108044 11.258218 6.768436 8.245686 24 C 6.283958 9.206177 9.946381 5.593796 7.362412 25 C 4.971844 7.897070 8.990177 4.460584 6.311581 26 C 5.203823 2.363852 3.615359 2.349413 2.870369 27 C 6.352175 3.613595 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930349 30 C 6.833074 2.344152 3.602621 4.780941 4.369544 31 C 5.530504 1.355880 4.054957 3.669173 3.336042 32 H 8.282725 6.174904 6.167494 4.913653 3.115106 33 H 6.210110 2.658159 5.889399 4.680840 2.125935 34 H 4.140276 4.753595 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132030 10.548228 6.048756 6.850938 37 H 4.410668 8.648164 11.383388 6.625751 7.509984 38 H 6.753320 10.704443 12.722741 8.012550 9.057663 39 H 7.106750 9.643707 9.790057 5.760530 7.680898 40 H 4.914957 7.284201 7.969031 3.583840 5.777648 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268919 2.557516 4.499190 5.745015 5.021925 44 H 3.696901 2.323567 6.410419 3.345464 2.051494 45 H 3.624463 3.890424 6.706645 2.569673 2.057495 46 H 4.224052 4.805363 5.409999 2.566733 5.213231 47 H 3.538567 4.577029 6.401583 3.903019 5.931652 48 H 4.648397 3.725026 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687457 0.000000 9 N 9.805658 12.011524 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861370 0.000000 11 C 2.201429 1.318532 5.760401 11.720726 2.082834 12 C 2.440057 3.587216 3.289154 9.910654 3.467768 13 C 3.199080 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691604 6.888964 3.133189 10.287405 6.727061 16 C 4.971019 6.463243 1.301480 8.865702 6.188438 17 C 6.461747 8.097029 2.300805 7.744424 7.714513 18 C 5.739157 7.616703 1.376340 6.843816 7.043558 19 C 8.880917 11.094821 6.465148 1.159381 9.991058 20 C 6.218570 8.288062 2.455724 5.377842 7.513921 21 C 7.225907 9.252756 3.729502 4.819497 8.479133 22 C 7.968876 10.078041 4.867717 3.501293 9.177922 23 C 7.829003 10.035716 5.070849 2.586439 9.009761 24 C 6.910332 9.155417 4.228682 3.501697 8.107748 25 C 6.046760 8.245214 2.849258 4.820761 7.315557 26 C 3.623599 4.165872 4.410381 11.311540 4.260279 27 C 4.003133 4.542511 5.168120 11.526010 4.471471 28 C 4.966039 4.962065 6.510771 12.850483 5.126934 29 C 5.553753 5.069199 7.179011 13.910115 5.576055 30 C 5.283319 4.724752 6.658580 13.741114 5.402127 31 C 4.369143 4.260269 5.336463 12.503957 4.764633 32 H 2.094474 2.144663 6.881640 10.889344 1.077422 33 H 3.224400 2.146904 6.089146 12.468730 3.140440 34 H 3.495039 5.414608 1.963202 8.144247 4.741842 35 H 5.064006 5.867495 3.314918 10.914582 6.006619 36 H 7.349170 8.954203 3.340512 7.705569 8.580400 37 H 7.620830 9.509353 4.075696 5.620147 8.854046 38 H 8.837882 10.897270 5.825663 3.482906 10.014735 39 H 7.089041 9.347691 4.861877 3.484182 8.221036 40 H 5.505707 7.691275 2.492031 5.632210 6.768731 41 H 3.955901 4.916826 4.920314 10.751154 4.542621 42 H 6.465207 5.755099 8.247496 14.918041 6.342024 43 H 6.038559 5.194190 7.413558 14.630735 6.060871 44 H 3.283482 3.900034 3.763841 10.634485 4.106971 45 H 2.617364 4.195219 2.695280 8.931429 3.813704 46 H 5.622704 7.073840 2.924815 9.531996 6.710784 47 H 6.652377 7.841615 3.442811 10.485847 7.718583 48 H 5.881072 6.795665 4.132939 11.228246 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438657 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054484 4.644406 4.772419 3.903910 4.683084 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730437 8.836426 8.881913 8.881636 9.192102 20 C 7.544260 5.242701 5.250234 4.912801 5.438266 21 C 8.530571 6.309412 6.508921 6.131033 6.725375 22 C 9.484764 7.380776 7.568029 7.321331 7.829563 23 C 9.563903 7.548914 7.585637 7.508454 7.869288 24 C 8.698734 6.687530 6.542276 6.558381 6.808788 25 C 7.652959 5.487341 5.288069 5.200207 5.508595 26 C 3.288782 2.527655 1.516856 2.516161 3.004353 27 C 4.020738 3.635617 2.525752 3.555135 3.568257 28 C 4.601415 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701127 4.708874 5.897306 34 H 4.702446 2.635688 1.919557 2.480672 3.010678 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919304 5.584678 5.822186 4.936931 5.688745 37 H 8.706245 6.488296 6.815131 6.306691 7.009524 38 H 10.310788 8.253305 8.534858 8.253693 8.805585 39 H 9.002537 7.132199 6.871177 7.025579 7.144459 40 H 7.110915 4.981109 4.553589 4.566513 4.737002 41 H 4.528534 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037552 43 H 4.438194 5.042315 4.676273 5.095197 5.453679 44 H 2.639863 1.086321 2.183123 2.664021 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192046 5.723102 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071711 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134683 7.910538 12.683252 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714894 32 H 7.058353 8.499337 7.730618 10.101939 8.036087 33 H 5.474573 7.183823 7.018309 11.441246 8.011370 34 H 2.471884 4.215839 3.205205 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269613 9.803101 6.921678 42 H 7.580029 9.971269 9.580132 13.922532 10.586925 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044835 4.662684 4.599773 9.536067 5.744258 45 H 2.631274 3.929374 3.454795 7.854765 4.314310 46 H 2.745178 4.782775 4.140799 8.473206 5.014652 47 H 2.699150 4.526650 4.395810 9.381801 5.560737 48 H 3.427843 5.713705 5.375102 10.150652 6.475178 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015674 9.054212 9.000452 7.886272 6.675573 27 C 8.707191 9.619735 9.370679 8.140695 7.048273 28 C 10.084166 11.001239 10.734291 9.485973 8.414383 29 C 10.820551 11.834397 11.695285 10.506546 9.357649 30 C 10.279455 11.387149 11.408390 10.317631 9.086628 31 C 8.923401 10.050459 10.127074 9.085933 7.826827 32 H 8.961968 9.525595 9.241072 8.344329 7.703714 33 H 8.978487 10.028902 10.215429 9.381257 8.253483 34 H 5.150186 6.028435 5.845084 4.704530 3.519379 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287236 9.088094 8.706865 7.420461 6.425484 42 H 11.895132 12.900324 12.735460 11.527314 10.398112 43 H 10.990085 12.147999 12.254043 11.213268 9.952425 44 H 6.707664 7.877600 8.207137 7.446390 6.198534 45 H 5.309633 6.355457 6.568340 5.797397 4.631569 46 H 6.363197 7.338805 7.212717 6.061508 4.841813 47 H 6.749455 7.894710 8.044364 7.084345 5.783798 48 H 7.780928 8.868499 8.852821 7.736638 6.467091 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140957 5.140117 5.716547 6.264129 6.259531 33 H 3.391204 4.303517 4.732777 4.444652 3.555374 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113069 37 H 8.325900 9.154323 10.513636 11.135354 10.472033 38 H 10.034667 10.647019 12.029422 12.830500 12.335104 39 H 8.102667 8.174855 9.471866 10.586611 10.537729 40 H 5.847117 6.099542 7.447746 8.446298 8.271496 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039033 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720929 0.000000 33 H 2.930140 4.152623 0.000000 34 H 4.416303 5.385349 5.244196 0.000000 35 H 2.803854 7.005384 4.399699 3.489750 0.000000 36 H 7.763249 9.346533 8.018284 5.252156 5.199633 37 H 9.097918 9.409891 9.050672 5.697533 6.828508 38 H 10.983882 10.346161 10.833155 7.058324 8.936544 39 H 9.378740 8.349622 9.753937 4.965064 8.038298 40 H 7.068445 7.169786 7.725674 2.692928 5.585119 41 H 3.358287 5.065727 5.002530 3.154102 4.414042 42 H 3.376724 6.948085 5.218381 6.904250 5.946839 43 H 2.129348 6.938522 3.783352 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353230 7.438347 6.390440 2.554057 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199624 7.596608 5.773584 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845186 10.139082 7.350626 5.424780 42 H 10.993528 12.213373 13.901197 11.568682 9.467829 43 H 9.609602 11.098059 13.062257 11.487143 9.183550 44 H 5.522795 6.718529 8.684808 7.984364 5.778398 45 H 4.826106 5.501548 7.205781 6.319677 4.273428 46 H 5.800384 6.802816 8.359029 6.286895 3.970186 47 H 5.429805 6.937251 8.818641 7.498700 5.131837 48 H 6.718280 8.072714 9.857307 7.990355 5.624801 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187962 4.651479 4.331314 47 H 4.720723 6.816599 6.074780 4.767090 4.906079 48 H 3.316141 5.104180 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972434767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573928649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000009 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2404 1381. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000089 0.000005403 0.000002060 2 9 0.000002786 0.000004150 0.000001944 3 9 -0.000002565 -0.000002202 -0.000001159 4 8 -0.000001008 -0.000001250 -0.000000610 5 7 0.000004608 -0.000001130 0.000000125 6 7 0.000004435 -0.000003569 -0.000000772 7 7 0.000006997 -0.000002908 -0.000000170 8 7 -0.000001395 0.000001200 0.000000255 9 7 -0.000003569 -0.000007221 -0.000003208 10 6 0.000005947 -0.000004569 -0.000000886 11 6 0.000006144 -0.000000826 0.000000464 12 6 0.000002998 0.000000546 0.000000614 13 6 0.000000257 0.000000697 0.000000320 14 6 -0.000001073 0.000003056 0.000001020 15 6 -0.000003839 0.000003277 0.000000737 16 6 -0.000000861 0.000003010 0.000001043 17 6 -0.000000323 0.000003811 0.000001395 18 6 -0.000001066 0.000001596 0.000000433 19 6 -0.000003167 -0.000005721 -0.000002604 20 6 -0.000001590 -0.000000297 -0.000000299 21 6 -0.000000907 -0.000000114 -0.000000155 22 6 -0.000001378 -0.000001903 -0.000000910 23 6 -0.000002588 -0.000003906 -0.000001824 24 6 -0.000003336 -0.000004085 -0.000001948 25 6 -0.000002802 -0.000002302 -0.000001244 26 6 0.000000230 0.000000840 0.000000354 27 6 -0.000001148 -0.000000763 -0.000000460 28 6 -0.000001198 -0.000000653 -0.000000379 29 6 0.000000005 0.000001081 0.000000405 30 6 0.000001361 0.000002717 0.000001171 31 6 0.000001378 0.000002597 0.000001158 32 1 0.000006312 -0.000006384 -0.000001590 33 1 0.000006571 0.000000867 0.000001208 34 1 -0.000001270 -0.000001127 -0.000000593 35 1 -0.000000097 0.000004574 0.000001711 36 1 0.000000070 0.000004569 0.000001742 37 1 0.000000089 0.000001399 0.000000541 38 1 -0.000000842 -0.000001750 -0.000000764 39 1 -0.000004289 -0.000005622 -0.000002695 40 1 -0.000003384 -0.000002431 -0.000001369 41 1 -0.000002163 -0.000002100 -0.000001084 42 1 -0.000000090 0.000001122 0.000000407 43 1 0.000002381 0.000004058 0.000001854 44 1 0.000003869 0.000002253 0.000001358 45 1 0.000002981 0.000000049 0.000000430 46 1 -0.000004799 0.000001713 0.000000016 47 1 -0.000004752 0.000004846 0.000001206 48 1 -0.000004009 0.000003398 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007221 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000017 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= -1.82D-11 DEPred=-2.45D-11 R= 7.41D-01 Trust test= 7.41D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.85048287D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 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2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.856611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902448 8.102858 6.706416 2 9 0 -1.699268 11.030201 3.033327 3 9 0 2.320429 9.171559 -0.074992 4 8 0 1.177583 8.315592 4.491138 5 7 0 1.079843 11.286280 4.981156 6 7 0 2.365015 11.070268 5.328350 7 7 0 2.159986 13.023988 4.212444 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576367 4.014620 12.029196 10 6 0 2.968605 12.139591 4.846940 11 6 0 0.978611 12.447411 4.314618 12 6 0 0.046896 10.313635 5.240531 13 6 0 0.063550 9.133600 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261728 7.089070 3.486855 16 6 0 -1.427505 7.895018 5.824001 17 6 0 -2.170451 7.374828 8.072027 18 6 0 -0.877062 7.027923 7.795429 19 6 0 2.820371 4.524967 11.313530 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208796 6.272121 10.078868 22 6 0 0.686806 5.661121 10.934427 23 6 0 1.889665 5.153240 10.432873 24 6 0 2.180766 5.263853 9.070549 25 6 0 1.275262 5.874590 8.223258 26 6 0 0.192238 9.629926 2.811446 27 6 0 1.221018 9.172600 1.994428 28 6 0 1.316972 9.629086 0.693061 29 6 0 0.422668 10.534045 0.153058 30 6 0 -0.605849 11.000361 0.960022 31 6 0 -0.699045 10.542225 2.258830 32 1 0 4.029080 12.289085 4.964763 33 1 0 0.039474 12.822866 3.943787 34 1 0 0.993770 7.855460 5.327934 35 1 0 -2.085063 8.974377 4.124950 36 1 0 -2.727330 7.232065 8.981700 37 1 0 -1.126516 6.675013 10.482831 38 1 0 0.465372 5.580086 11.988530 39 1 0 3.109693 4.870422 8.684149 40 1 0 1.494098 5.955032 7.169079 41 1 0 1.937960 8.466331 2.381120 42 1 0 0.532954 10.865649 -0.868443 43 1 0 -1.330824 11.713267 0.596411 44 1 0 -0.907584 10.831375 5.208798 45 1 0 0.198786 9.920673 6.242960 46 1 0 -0.410930 6.452186 3.721427 47 1 0 -2.176953 6.517098 3.627395 48 1 0 -1.196988 7.386888 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848563 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647512 4.215518 4.784174 0.000000 5 N 5.382317 3.403392 5.619229 3.012418 0.000000 6 N 6.200867 4.667669 5.727407 3.114347 1.348655 7 N 7.487699 4.501038 5.766200 4.817860 2.185693 8 N 2.551119 5.225408 7.391483 2.794644 4.523117 9 N 9.328490 12.568865 13.216762 9.004158 10.429983 10 C 7.363567 5.129228 5.784009 4.237608 2.076915 11 C 6.297496 3.289564 5.639181 4.140372 1.342665 12 C 3.966734 2.904187 5.893053 2.415000 1.442322 13 C 3.993450 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753039 3.991196 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300912 17 C 1.711941 6.242777 9.474712 4.991707 5.951248 18 C 2.538429 6.274700 8.761430 4.098536 5.466554 19 C 8.171747 11.458925 12.310126 7.975752 9.425695 20 C 3.975516 7.546833 9.489566 4.772258 6.241994 21 C 4.688367 8.631366 10.858388 6.109055 7.265607 22 C 6.059777 9.846205 11.670442 6.985918 8.199897 23 C 6.749154 10.108036 11.258227 6.768438 8.245678 24 C 6.283959 9.206166 9.946386 5.593791 7.362390 25 C 4.971845 7.897059 8.990180 4.460578 6.311561 26 C 5.203826 2.363852 3.615359 2.349414 2.870365 27 C 6.352177 3.613595 2.343332 2.640059 3.661710 28 C 7.502887 4.066654 1.343935 4.021204 4.603291 29 C 7.740385 3.611749 2.347312 4.930554 4.930342 30 C 6.833077 2.344152 3.602621 4.780941 4.369535 31 C 5.530508 1.355880 4.054957 3.669173 3.336034 32 H 8.282749 6.174886 6.167462 4.913655 3.115106 33 H 6.210112 2.658159 5.889430 4.680855 2.125936 34 H 4.140282 4.753594 5.716971 0.972490 3.449375 35 H 2.844579 2.359426 6.089889 3.348574 4.011809 36 H 2.442511 7.132032 10.548231 6.048762 6.850954 37 H 4.410667 8.648168 11.383400 6.625765 7.510008 38 H 6.753319 10.704442 12.722755 8.012561 9.057677 39 H 7.106751 9.643691 9.790060 5.760520 7.680864 40 H 4.914959 7.284186 7.969029 3.583824 5.777613 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498189 2.587387 5.970213 5.890147 43 H 7.268922 2.557516 4.499190 5.745015 5.021915 44 H 3.696910 2.323569 6.410421 3.345464 2.051493 45 H 3.624486 3.890425 6.706643 2.569671 2.057496 46 H 4.224044 4.805364 5.410001 2.566732 5.213232 47 H 3.538552 4.577029 6.401584 3.903018 5.931651 48 H 4.648389 3.725027 4.678877 3.271170 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849095 6.687455 0.000000 9 N 9.805656 12.011514 7.606904 0.000000 10 C 1.318912 1.355953 6.150980 10.861369 0.000000 11 C 2.201430 1.318532 5.760396 11.720710 2.082834 12 C 2.440058 3.587216 3.289146 9.910638 3.467768 13 C 3.199074 4.419374 2.954251 9.961464 4.224323 14 C 4.643876 5.818384 2.463370 10.008405 5.715312 15 C 5.691599 6.888966 3.133196 10.287419 6.727058 16 C 4.971025 6.463245 1.301480 8.865703 6.188444 17 C 6.461772 8.097041 2.300805 7.744424 7.714535 18 C 5.739172 7.616707 1.376340 6.843816 7.043571 19 C 8.880917 11.094813 6.465149 1.159381 9.991058 20 C 6.218580 8.288063 2.455724 5.377842 7.513931 21 C 7.225936 9.252771 3.729504 4.819497 8.479160 22 C 7.968899 10.078051 4.867718 3.501293 9.177945 23 C 7.829006 10.035710 5.070850 2.586439 9.009765 24 C 6.910315 9.155397 4.228682 3.501697 8.107733 25 C 6.046745 8.245196 2.849258 4.820761 7.315543 26 C 3.623582 4.165871 4.410380 11.311539 4.260266 27 C 4.003112 4.542515 5.168121 11.526015 4.471457 28 C 4.966014 4.962065 6.510773 12.850489 5.126913 29 C 5.553727 5.069191 7.179012 13.910118 5.576029 30 C 5.283295 4.724739 6.658579 13.741112 5.402102 31 C 4.369124 4.260259 5.336461 12.503953 4.764614 32 H 2.094475 2.144663 6.881645 10.889350 1.077422 33 H 3.224400 2.146904 6.089137 12.468707 3.140440 34 H 3.495040 5.414615 1.963203 8.144248 4.741846 35 H 5.064002 5.867490 3.314918 10.914581 6.006614 36 H 7.349200 8.954218 3.340512 7.705569 8.580427 37 H 7.620875 9.509381 4.075698 5.620147 8.854089 38 H 8.837915 10.897289 5.825664 3.482905 10.014768 39 H 7.089007 9.347659 4.861877 3.484182 8.221003 40 H 5.505671 7.691244 2.492031 5.632210 6.768698 41 H 3.955885 4.916836 4.920317 10.751162 4.542613 42 H 6.465180 5.755090 8.247497 14.918045 6.341997 43 H 6.038536 5.194173 7.413557 14.630731 6.060845 44 H 3.283484 3.900032 3.763828 10.634463 4.106971 45 H 2.617370 4.195218 2.695272 8.931408 3.813707 46 H 5.622700 7.073845 2.924824 9.532015 6.710783 47 H 6.652374 7.841615 3.442819 10.485865 7.718581 48 H 5.881061 6.795666 4.132944 11.228261 6.762003 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438663 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866526 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054489 4.644415 4.772423 3.903910 4.683080 18 C 6.703016 4.263462 4.238715 3.656583 4.326143 19 C 10.730423 8.836411 8.881910 8.881639 9.192116 20 C 7.544254 5.242694 5.250233 4.912802 5.438272 21 C 8.530576 6.309416 6.508926 6.131035 6.725378 22 C 9.484765 7.380774 7.568032 7.321333 7.829569 23 C 9.563891 7.548901 7.585634 7.508456 7.869300 24 C 8.698711 6.687507 6.542268 6.558383 6.808804 25 C 7.652937 5.487319 5.288061 5.200209 5.508611 26 C 3.288789 2.527654 1.516856 2.516161 3.004354 27 C 4.020750 3.635617 2.525752 3.555135 3.568258 28 C 4.601426 4.770868 3.793463 4.696253 4.572380 29 C 4.613959 5.106091 4.334196 5.072474 5.081264 30 C 3.982183 4.384111 3.832061 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119495 6.636145 7.564193 33 H 1.077247 2.824507 3.701138 4.708877 5.897315 34 H 4.702452 2.635685 1.919556 2.480673 3.010680 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919311 5.584689 5.822191 4.936930 5.688739 37 H 8.706262 6.488311 6.815141 6.306693 7.009522 38 H 10.310795 8.253309 8.534864 8.253695 8.805588 39 H 9.002504 7.132167 6.871164 7.025581 7.144479 40 H 7.110883 4.981076 4.553574 4.566515 4.737023 41 H 4.528550 3.894212 2.722211 3.780572 3.654791 42 H 5.437343 6.153091 5.413544 6.115785 6.037554 43 H 4.438188 5.042314 4.676272 5.095198 5.453682 44 H 2.639860 1.086321 2.183123 2.664019 4.134653 45 H 3.272772 1.087361 2.157213 2.846156 4.212741 46 H 6.182672 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818014 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723103 10.259294 6.735350 27 C 4.828304 7.188272 6.530941 10.535848 7.363991 28 C 6.071712 8.467168 7.875498 11.878830 8.740177 29 C 6.522821 8.911508 8.508115 12.900160 9.518455 30 C 5.828942 8.134684 7.910538 12.683250 9.047372 31 C 4.499867 6.781644 6.560178 11.427216 7.714892 32 H 7.058360 8.499364 7.730635 10.101947 8.036103 33 H 5.474570 7.183819 7.018301 11.441225 8.011358 34 H 2.471886 4.215845 3.205208 7.089147 3.804146 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103298 6.269618 9.803109 6.921683 42 H 7.580030 9.971270 9.580133 13.922535 10.586928 43 H 6.474262 8.684001 8.601407 13.555837 9.809052 44 H 3.044830 4.662685 4.599765 9.536046 5.744245 45 H 2.631279 3.929389 3.454795 7.854745 4.314302 46 H 2.745179 4.782772 4.140803 8.473223 5.014661 47 H 2.699150 4.526643 4.395813 9.381818 5.560745 48 H 3.427842 5.713701 5.375104 10.150666 6.475184 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000452 7.886267 6.675567 27 C 8.707200 9.619743 9.370683 8.140695 7.048272 28 C 10.084174 11.001247 10.734296 9.485974 8.414383 29 C 10.820557 11.834402 11.695287 10.506544 9.357647 30 C 10.279458 11.387151 11.408389 10.317626 9.086623 31 C 8.923403 10.050460 10.127071 9.085925 7.826820 32 H 8.962005 9.525628 9.241083 8.344317 7.703704 33 H 8.978481 10.028892 10.215411 9.381231 8.253459 34 H 5.150194 6.028442 5.845085 4.704525 3.519373 35 H 6.802330 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287246 9.088105 8.706873 7.420464 6.425486 42 H 11.895138 12.900330 12.735463 11.527314 10.398111 43 H 10.990087 12.147999 12.254040 11.213261 9.952418 44 H 6.707659 7.877590 8.207118 7.446363 6.198508 45 H 5.309638 6.355455 6.568323 5.797368 4.631541 46 H 6.363202 7.338814 7.212733 6.061529 4.841833 47 H 6.749457 7.894716 8.044379 7.084368 5.783819 48 H 7.780931 8.868505 8.852833 7.736654 6.467105 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140940 5.140096 5.716517 6.264094 6.259499 33 H 3.391224 4.303544 4.732806 4.444678 3.555393 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235029 8.256942 9.529093 9.938333 9.113070 37 H 8.325909 9.154335 10.513647 11.135362 10.472040 38 H 10.034674 10.647030 12.029432 12.830508 12.335108 39 H 8.102658 8.174852 9.471864 10.586607 10.537720 40 H 5.847106 6.099535 7.447741 8.446293 8.271488 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668927 6.124806 5.451844 46 H 3.360046 3.611984 4.716921 5.485409 5.324401 47 H 3.996065 4.611342 5.522889 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720906 0.000000 33 H 2.930155 4.152623 0.000000 34 H 4.416303 5.385353 5.244203 0.000000 35 H 2.803854 7.005378 4.399698 3.489750 0.000000 36 H 7.763251 9.346566 8.018280 5.252162 5.199632 37 H 9.097925 9.409944 9.050675 5.697546 6.828508 38 H 10.983886 10.346206 10.833150 7.058333 8.936544 39 H 9.378729 8.349591 9.753904 4.965054 8.038298 40 H 7.068434 7.169754 7.725644 2.692910 5.585119 41 H 3.358287 5.065712 5.002556 3.154104 4.414042 42 H 3.376724 6.948047 5.218407 6.904251 5.946839 43 H 2.129348 6.938489 3.783364 6.532513 4.530010 44 H 2.971432 5.153166 2.542284 3.533471 2.451454 45 H 4.131067 4.681272 3.705982 2.394656 3.255366 46 H 4.353231 7.438344 6.390452 2.554061 3.054014 47 H 4.500981 8.580165 6.691439 3.838819 2.508829 48 H 3.199626 7.596596 5.773597 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264135 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176551 8.845199 10.139095 7.350625 5.424775 42 H 10.993529 12.213381 13.901205 11.568679 9.467825 43 H 9.609603 11.098065 13.062259 11.487133 9.183540 44 H 5.522798 6.718534 8.684803 7.984331 5.778365 45 H 4.826123 5.501567 7.205785 6.319638 4.273387 46 H 5.800379 6.802816 8.359035 6.286921 3.970214 47 H 5.429795 6.937244 8.818643 7.498729 5.131867 48 H 6.718275 8.072713 9.857311 7.990374 5.624820 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245733 4.714974 0.000000 45 H 4.478129 7.181691 6.118547 1.767180 0.000000 46 H 3.372015 6.437117 6.187965 4.651478 4.331315 47 H 4.720722 6.816601 6.074782 4.767088 4.906082 48 H 3.316140 5.104183 4.705444 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973266452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574760308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000005 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2179. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2179. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000143 0.000005402 0.000002053 2 9 0.000002814 0.000004119 0.000001931 3 9 -0.000002523 -0.000002216 -0.000001185 4 8 -0.000000996 -0.000001252 -0.000000578 5 7 0.000004400 -0.000001248 0.000000219 6 7 0.000004309 -0.000003530 -0.000000767 7 7 0.000007137 -0.000002925 -0.000000190 8 7 -0.000001390 0.000001165 0.000000209 9 7 -0.000003487 -0.000007286 -0.000003150 10 6 0.000005995 -0.000004389 -0.000000906 11 6 0.000006216 -0.000001000 0.000000428 12 6 0.000003066 0.000000613 0.000000614 13 6 0.000000228 0.000000838 0.000000284 14 6 -0.000001045 0.000003066 0.000001019 15 6 -0.000003855 0.000003257 0.000000716 16 6 -0.000000952 0.000003054 0.000000991 17 6 -0.000000276 0.000003841 0.000001421 18 6 -0.000001118 0.000001566 0.000000514 19 6 -0.000003402 -0.000005566 -0.000002801 20 6 -0.000001605 -0.000000279 -0.000000330 21 6 -0.000000858 -0.000000126 -0.000000094 22 6 -0.000001259 -0.000001933 -0.000000935 23 6 -0.000002553 -0.000003941 -0.000001726 24 6 -0.000003370 -0.000004119 -0.000001856 25 6 -0.000002777 -0.000002333 -0.000001245 26 6 0.000000134 0.000000894 0.000000316 27 6 -0.000001226 -0.000000733 -0.000000366 28 6 -0.000001218 -0.000000613 -0.000000443 29 6 -0.000000015 0.000001089 0.000000409 30 6 0.000001327 0.000002683 0.000001284 31 6 0.000001508 0.000002493 0.000001143 32 1 0.000006288 -0.000006386 -0.000001564 33 1 0.000006567 0.000000877 0.000001176 34 1 -0.000001257 -0.000001138 -0.000000606 35 1 -0.000000075 0.000004548 0.000001721 36 1 0.000000080 0.000004567 0.000001744 37 1 0.000000087 0.000001440 0.000000540 38 1 -0.000000835 -0.000001717 -0.000000807 39 1 -0.000004315 -0.000005642 -0.000002709 40 1 -0.000003399 -0.000002449 -0.000001390 41 1 -0.000002131 -0.000002109 -0.000001073 42 1 -0.000000083 0.000001116 0.000000402 43 1 0.000002374 0.000004058 0.000001838 44 1 0.000003923 0.000002244 0.000001378 45 1 0.000002978 0.000000049 0.000000385 46 1 -0.000004803 0.000001714 0.000000012 47 1 -0.000004744 0.000004851 0.000001208 48 1 -0.000004004 0.000003387 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007286 RMS 0.000002682 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 0.000000051 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 1.77D-11 DEPred=-3.86D-12 R=-4.60D+00 Trust test=-4.60D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-6.01337589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15074 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 -0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13299 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00001 0.00001 -3.12076 D5 1.24162 -0.00000 0.00000 0.00002 0.00002 1.24164 D6 -0.85336 0.00000 0.00000 0.00002 0.00002 -0.85334 D7 -2.93646 -0.00000 0.00000 0.00002 0.00002 -2.93644 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07614 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 -0.00000 0.00000 -0.00000 -0.00000 -3.07208 D13 0.08193 -0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34927 -0.00000 0.00000 -0.00004 -0.00004 -1.34931 D15 2.79537 -0.00000 0.00000 -0.00004 -0.00004 2.79532 D16 0.74828 -0.00000 0.00000 -0.00004 -0.00004 0.74823 D17 1.70619 -0.00000 0.00000 -0.00004 -0.00004 1.70615 D18 -0.43236 -0.00000 0.00000 -0.00005 -0.00005 -0.43240 D19 -2.47945 -0.00000 0.00000 -0.00005 -0.00005 -2.47949 D20 -0.00284 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D21 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D24 0.00591 -0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D26 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D27 -3.13873 -0.00000 0.00000 -0.00001 -0.00001 -3.13874 D28 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D29 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000059 0.000004 NO Predicted change in Energy=-4.120962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902426 8.102913 6.706437 2 9 0 -1.699297 11.030174 3.033291 3 9 0 2.320461 9.171564 -0.074968 4 8 0 1.177590 8.315634 4.491162 5 7 0 1.079810 11.286307 4.981167 6 7 0 2.364965 11.070321 5.328440 7 7 0 2.159977 13.023996 4.212447 8 7 0 -0.480229 7.326214 6.511737 9 7 0 3.576359 4.014542 12.029151 10 6 0 2.968571 12.139632 4.847023 11 6 0 0.978603 12.447411 4.314577 12 6 0 0.046858 10.313662 5.240523 13 6 0 0.063543 9.133618 4.239018 14 6 0 -1.257822 8.318815 4.395546 15 6 0 -1.261695 7.089059 3.486867 16 6 0 -1.427501 7.895026 5.824003 17 6 0 -2.170427 7.374881 8.072047 18 6 0 -0.877051 7.027942 7.795434 19 6 0 2.820366 4.524907 11.313494 20 6 0 0.069210 6.385527 8.712601 21 6 0 -0.208750 6.272181 10.078877 22 6 0 0.686849 5.661162 10.934426 23 6 0 1.889664 5.153201 10.432848 24 6 0 2.180727 5.263756 9.070511 25 6 0 1.275227 5.874514 8.223231 26 6 0 0.192236 9.629930 2.811445 27 6 0 1.221032 9.172612 1.994442 28 6 0 1.316990 9.629083 0.693070 29 6 0 0.422673 10.534019 0.153048 30 6 0 -0.605859 11.000326 0.959996 31 6 0 -0.699059 10.542206 2.258810 32 1 0 4.029037 12.289142 4.964901 33 1 0 0.039482 12.822840 3.943679 34 1 0 0.993770 7.855492 5.327952 35 1 0 -2.085066 8.974358 4.124938 36 1 0 -2.727297 7.232138 8.981729 37 1 0 -1.126435 6.675136 10.482856 38 1 0 0.465445 5.580172 11.988539 39 1 0 3.109621 4.870264 8.684094 40 1 0 1.494032 5.954912 7.169041 41 1 0 1.937983 8.466361 2.381150 42 1 0 0.532963 10.865612 -0.868456 43 1 0 -1.330844 11.713215 0.596370 44 1 0 -0.907623 10.831398 5.208763 45 1 0 0.198728 9.920709 6.242959 46 1 0 -0.410888 6.452191 3.721451 47 1 0 -2.176911 6.517073 3.627405 48 1 0 -1.196951 7.386868 2.441885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848545 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647496 4.215518 4.784174 0.000000 5 N 5.382263 3.403419 5.619240 3.012402 0.000000 6 N 6.200790 4.667713 5.727484 3.114353 1.348655 7 N 7.487655 4.501081 5.766188 4.817825 2.185693 8 N 2.551119 5.225422 7.391473 2.794644 4.523129 9 N 9.328489 12.568896 13.216726 9.004152 10.430024 10 C 7.363500 5.129280 5.784071 4.237595 2.076915 11 C 6.297464 3.289590 5.639136 4.140333 1.342665 12 C 3.966686 2.904190 5.893055 2.414997 1.442322 13 C 3.993430 2.856276 4.868840 1.404911 2.493522 14 C 2.844566 3.066286 5.789368 2.437290 3.822759 15 C 3.753070 3.991193 5.464004 2.909159 5.033137 16 C 1.731274 4.206080 7.104550 2.956328 4.300903 17 C 1.711941 6.242771 9.474703 4.991690 5.951204 18 C 2.538428 6.274708 8.761417 4.098526 5.466541 19 C 8.171746 11.458953 12.310093 7.975746 9.425732 20 C 3.975516 7.546849 9.489547 4.772249 6.241999 21 C 4.688370 8.631368 10.858356 6.109026 7.265569 22 C 6.059779 9.846214 11.670406 6.985893 8.199876 23 C 6.749153 10.108061 11.258199 6.768432 8.245706 24 C 6.283956 9.206204 9.946370 5.593807 7.362463 25 C 4.971842 7.897095 8.990170 4.460598 6.311629 26 C 5.203814 2.363852 3.615359 2.349413 2.870377 27 C 6.352170 3.613595 2.343332 2.640059 3.661718 28 C 7.502883 4.066654 1.343935 4.021204 4.603306 29 C 7.740380 3.611749 2.347312 4.930554 4.930365 30 C 6.833068 2.344152 3.602620 4.780941 4.369563 31 C 5.530495 1.355880 4.054957 3.669173 3.336059 32 H 8.282672 6.174944 6.167561 4.913650 3.115106 33 H 6.210103 2.658160 5.889330 4.680805 2.125935 34 H 4.140264 4.753598 5.716966 0.972490 3.449370 35 H 2.844580 2.359426 6.089891 3.348576 4.011817 36 H 2.442513 7.132024 10.548222 6.048743 6.850900 37 H 4.410672 8.648153 11.383360 6.625719 7.509926 38 H 6.753323 10.704443 12.722711 8.012525 9.057630 39 H 7.106747 9.643742 9.790052 5.760555 7.680977 40 H 4.914952 7.284234 7.969034 3.583878 5.777728 41 H 6.501520 4.497581 2.583819 2.247903 3.930476 42 H 8.764327 4.498188 2.587387 5.970213 5.890172 43 H 7.268912 2.557516 4.499190 5.745015 5.021947 44 H 3.696877 2.323562 6.410413 3.345464 2.051495 45 H 3.624410 3.890421 6.706651 2.569675 2.057494 46 H 4.224072 4.805361 5.409996 2.566736 5.213227 47 H 3.538602 4.577027 6.401582 3.903021 5.931652 48 H 4.648416 3.725023 4.678875 3.271175 5.180465 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849088 6.687461 0.000000 9 N 9.805663 12.011547 7.606900 0.000000 10 C 1.318912 1.355953 6.150974 10.861374 0.000000 11 C 2.201429 1.318531 5.760413 11.720762 2.082834 12 C 2.440057 3.587216 3.289172 9.910689 3.467767 13 C 3.199094 4.419365 2.954259 9.961474 4.224332 14 C 4.643885 5.818385 2.463367 10.008397 5.715319 15 C 5.691617 6.888961 3.133173 10.287372 6.727070 16 C 4.971004 6.463238 1.301480 8.865699 6.188426 17 C 6.461690 8.097000 2.300805 7.744424 7.714462 18 C 5.739125 7.616692 1.376340 6.843815 7.043530 19 C 8.880918 11.094840 6.465146 1.159381 9.991058 20 C 6.218547 8.288061 2.455723 5.377840 7.513901 21 C 7.225843 9.252722 3.729500 4.819497 8.479071 22 C 7.968824 10.078017 4.867715 3.501293 9.177870 23 C 7.828998 10.035729 5.070847 2.586439 9.009756 24 C 6.910372 9.155465 4.228681 3.501696 8.107787 25 C 6.046797 8.245257 2.849258 4.820760 7.315593 26 C 3.623636 4.165873 4.410383 11.311541 4.260308 27 C 4.003177 4.542502 5.168117 11.525998 4.471501 28 C 4.966092 4.962064 6.510767 12.850469 5.126978 29 C 5.553809 5.069214 7.179009 13.910109 5.576109 30 C 5.283370 4.724778 6.658582 13.741118 5.402180 31 C 4.369185 4.260290 5.336467 12.503966 4.764675 32 H 2.094474 2.144663 6.881631 10.889332 1.077422 33 H 3.224400 2.146904 6.089164 12.468780 3.140440 34 H 3.495040 5.414594 1.963200 8.144245 4.741834 35 H 5.064015 5.867505 3.314920 10.914582 6.006631 36 H 7.349102 8.954167 3.340512 7.705569 8.580338 37 H 7.620730 9.509287 4.075692 5.620148 8.853948 38 H 8.837807 10.897226 5.825660 3.482906 10.014659 39 H 7.089121 9.347769 4.861877 3.484180 8.221114 40 H 5.505793 7.691351 2.492032 5.632210 6.768811 41 H 3.955937 4.916804 4.920308 10.751134 4.542638 42 H 6.465266 5.755118 8.247494 14.918032 6.342084 43 H 6.038609 5.194227 7.413562 14.630745 6.060928 44 H 3.283479 3.900039 3.763870 10.634533 4.106971 45 H 2.617353 4.195219 2.695298 8.931474 3.813697 46 H 5.622713 7.073828 2.924794 9.531954 6.710786 47 H 6.652385 7.841615 3.442792 10.485805 7.718590 48 H 5.881094 6.795665 4.132925 11.228212 6.762029 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438643 1.547836 0.000000 14 C 4.696111 2.528951 1.560260 0.000000 15 C 5.866513 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892056 2.503897 1.499627 2.477757 17 C 7.054469 4.644386 4.772409 3.903911 4.683094 18 C 6.703019 4.263466 4.238712 3.656581 4.326134 19 C 10.730470 8.836459 8.881919 8.881630 9.192072 20 C 7.544272 5.242716 5.250236 4.912798 5.438250 21 C 8.530558 6.309404 6.508910 6.131029 6.725368 22 C 9.484761 7.380778 7.568021 7.321326 7.829550 23 C 9.563931 7.548943 7.585642 7.508449 7.869261 24 C 8.698788 6.687582 6.542295 6.558377 6.808750 25 C 7.653008 5.487392 5.288089 5.200204 5.508560 26 C 3.288765 2.527656 1.516856 2.516161 3.004352 27 C 4.020709 3.635618 2.525752 3.555135 3.568257 28 C 4.601390 4.770871 3.793463 4.696252 4.572377 29 C 4.613941 5.106094 4.334196 5.072473 5.081259 30 C 3.982184 4.384114 3.832061 4.406650 4.702469 31 C 3.266578 3.082083 2.546941 3.133899 3.707952 32 H 3.122998 4.453789 5.119510 6.636155 7.564212 33 H 1.077247 2.824506 3.701104 4.708867 5.897287 34 H 4.702433 2.635695 1.919558 2.480669 3.010670 35 H 4.635097 2.753791 2.157522 1.089632 2.153933 36 H 7.919285 5.584653 5.822174 4.936932 5.688758 37 H 8.706205 6.488262 6.815107 6.306686 7.009528 38 H 10.310770 8.253294 8.534844 8.253688 8.805576 39 H 9.002615 7.132270 6.871206 7.025575 7.144412 40 H 7.110990 4.981185 4.553625 4.566510 4.736953 41 H 4.528499 3.894212 2.722211 3.780573 3.654793 42 H 5.437326 6.153095 5.413544 6.115783 6.037548 43 H 4.438203 5.042318 4.676273 5.095196 5.453676 44 H 2.639871 1.086321 2.183123 2.664026 4.134658 45 H 3.272779 1.087361 2.157212 2.846145 4.212733 46 H 6.182649 4.174694 2.771824 2.157773 1.088349 47 H 6.752658 4.686299 3.498573 2.163571 1.088366 48 H 5.817998 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715995 6.598283 5.684436 0.000000 20 C 3.586464 2.530831 1.466050 4.218460 0.000000 21 C 4.714120 3.015210 2.496380 3.708475 1.398863 22 C 5.964649 4.392502 3.763926 2.446765 2.417166 23 C 6.305762 5.195535 4.257384 1.427058 2.791403 24 C 5.521114 4.938251 3.753422 2.446632 2.417638 25 C 4.140471 3.761182 2.479054 3.709261 1.398247 26 C 3.835224 6.192039 5.723099 10.259296 6.735349 27 C 4.828301 7.188262 6.530932 10.535832 7.363980 28 C 6.071710 8.467160 7.875489 11.878811 8.740165 29 C 6.522819 8.911502 8.508109 12.900151 9.518449 30 C 5.828941 8.134679 7.910537 12.683256 9.047374 31 C 4.499866 6.781637 6.560179 11.427228 7.714897 32 H 7.058337 8.499275 7.730579 10.101924 8.036053 33 H 5.474579 7.183828 7.018326 11.441292 8.011398 34 H 2.471879 4.215826 3.205196 7.089144 3.804137 35 H 2.117587 4.259728 4.326705 9.774263 5.691187 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718742 2.721929 4.570632 2.155746 38 H 6.851517 5.050516 4.634702 2.667381 3.396670 39 H 6.157498 5.875935 4.619399 2.667712 3.397195 40 H 3.756131 4.032368 2.676900 4.580455 2.144324 41 H 4.848314 7.103286 6.269604 9.803082 6.921665 42 H 7.580028 9.971265 9.580128 13.922524 10.586921 43 H 6.474262 8.683996 8.601409 13.555849 9.809058 44 H 3.044844 4.662679 4.599791 9.536113 5.744288 45 H 2.631261 3.929338 3.454792 7.854807 4.314327 46 H 2.745178 4.782784 4.140789 8.473166 5.014630 47 H 2.699151 4.526668 4.395804 9.381762 5.560718 48 H 3.427843 5.713714 5.375096 10.150621 6.475163 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015661 9.054202 9.000452 7.886284 6.675585 27 C 8.707173 9.619717 9.370669 8.140696 7.048276 28 C 10.084148 11.001220 10.734279 9.485971 8.414383 29 C 10.820538 11.834384 11.695279 10.506549 9.357654 30 C 10.279448 11.387143 11.408394 10.317643 9.086640 31 C 8.923394 10.050455 10.127081 9.085949 7.826843 32 H 8.961887 9.525522 9.241051 8.344359 7.703742 33 H 8.978497 10.028921 10.215471 9.381316 8.253537 34 H 5.150167 6.028419 5.845081 4.704541 3.519393 35 H 6.802331 8.064112 8.377915 7.511608 6.139757 36 H 2.910040 4.235255 5.267263 5.288772 4.294027 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287212 9.088070 8.706848 7.420455 6.425482 42 H 11.895119 12.900311 12.735453 11.527315 10.398115 43 H 10.990081 12.147997 12.254051 11.213283 9.952439 44 H 6.707674 7.877620 8.207179 7.446451 6.198592 45 H 5.309620 6.355460 6.568377 5.797464 4.631633 46 H 6.363185 7.338784 7.212681 6.061459 4.841768 47 H 6.749453 7.894699 8.044330 7.084294 5.783750 48 H 7.780920 8.868485 8.852794 7.736602 6.467058 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140995 5.140164 5.716613 6.264204 6.259599 33 H 3.391160 4.303458 4.732713 4.444595 3.555333 34 H 3.181806 3.591482 4.973150 5.854937 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235017 8.256931 9.529085 9.938326 9.113064 37 H 8.325877 9.154297 10.513611 11.135333 10.472016 38 H 10.034651 10.646995 12.029398 12.830482 12.335093 39 H 8.102688 8.174864 9.471871 10.586621 10.537749 40 H 5.847142 6.099557 7.447756 8.446312 8.271517 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898335 4.196975 5.175514 5.236256 4.262818 45 H 3.443817 4.433356 5.668935 6.124811 5.451846 46 H 3.360044 3.611982 4.716916 5.485403 5.324395 47 H 3.996064 4.611342 5.522886 5.913108 5.448196 48 H 2.664159 3.039034 3.795494 4.215034 3.949996 31 32 33 34 35 31 C 0.000000 32 H 5.720980 0.000000 33 H 2.930106 4.152623 0.000000 34 H 4.416303 5.385342 5.244181 0.000000 35 H 2.803854 7.005397 4.399702 3.489748 0.000000 36 H 7.763243 9.346456 8.018289 5.252142 5.199635 37 H 9.097901 9.409771 9.050661 5.697503 6.828507 38 H 10.983873 10.346060 10.833164 7.058302 8.936544 39 H 9.378765 8.349699 9.754012 4.965088 8.038300 40 H 7.068471 7.169865 7.725744 2.692968 5.585120 41 H 3.358286 5.065761 5.002471 3.154099 4.414044 42 H 3.376724 6.948168 5.218325 6.904248 5.946840 43 H 2.129348 6.938593 3.783324 6.532513 4.530009 44 H 2.971423 5.153164 2.542300 3.533485 2.451458 45 H 4.131068 4.681258 3.705996 2.394672 3.255350 46 H 4.353227 7.438354 6.390414 2.554048 3.054014 47 H 4.500977 8.580180 6.691423 3.838808 2.508830 48 H 3.199620 7.596635 5.773556 3.653526 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264154 0.000000 38 H 4.686524 2.449512 0.000000 39 H 6.303701 4.943408 4.291269 0.000000 40 H 4.768308 4.285666 4.942265 2.466166 0.000000 41 H 8.176538 8.845156 10.139052 7.350629 5.424792 42 H 10.993524 12.213352 13.901178 11.568690 9.467840 43 H 9.609598 11.098046 13.062250 11.487166 9.183571 44 H 5.522785 6.718515 8.684817 7.984440 5.778473 45 H 4.826064 5.501502 7.205768 6.319766 4.273522 46 H 5.800395 6.802816 8.359014 6.286835 3.970123 47 H 5.429828 6.937268 8.818639 7.498634 5.131767 48 H 6.718293 8.072716 9.857298 7.990309 5.624757 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656851 6.245723 4.714965 0.000000 45 H 4.478136 7.181697 6.118548 1.767180 0.000000 46 H 3.372015 6.437111 6.187958 4.651483 4.331311 47 H 4.720724 6.816596 6.074776 4.767094 4.906070 48 H 3.316143 5.104177 4.705436 4.427653 4.776655 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971368802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572862724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000017 0.000024 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 5 cycles NFock= 5 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 0.000000055 0.000005433 0.000002039 2 9 0.000002826 0.000004164 0.000001866 3 9 -0.000002470 -0.000002242 -0.000001226 4 8 -0.000001098 -0.000001288 -0.000000671 5 7 0.000004714 -0.000001224 -0.000000086 6 7 0.000004346 -0.000003472 -0.000000630 7 7 0.000007178 -0.000002898 -0.000000181 8 7 -0.000001472 0.000001244 0.000000310 9 7 -0.000003632 -0.000007197 -0.000003223 10 6 0.000005983 -0.000004563 -0.000001016 11 6 0.000005989 -0.000000809 0.000000783 12 6 0.000002950 0.000000471 0.000000583 13 6 0.000000312 0.000000752 0.000000292 14 6 -0.000001120 0.000003012 0.000001022 15 6 -0.000003811 0.000003285 0.000000741 16 6 -0.000000723 0.000002964 0.000001022 17 6 -0.000000263 0.000003711 0.000001340 18 6 -0.000001044 0.000001624 0.000000518 19 6 -0.000002891 -0.000005859 -0.000002433 20 6 -0.000001598 -0.000000280 -0.000000360 21 6 -0.000000895 -0.000000112 -0.000000207 22 6 -0.000001484 -0.000001862 -0.000000885 23 6 -0.000002730 -0.000003847 -0.000001854 24 6 -0.000003283 -0.000004076 -0.000002069 25 6 -0.000002894 -0.000002250 -0.000001244 26 6 0.000000149 0.000000919 0.000000368 27 6 -0.000001164 -0.000000744 -0.000000440 28 6 -0.000001313 -0.000000593 -0.000000270 29 6 0.000000023 0.000001085 0.000000358 30 6 0.000001397 0.000002688 0.000001188 31 6 0.000001419 0.000002539 0.000001241 32 1 0.000006294 -0.000006384 -0.000001618 33 1 0.000006531 0.000000858 0.000001191 34 1 -0.000001242 -0.000001130 -0.000000553 35 1 -0.000000114 0.000004571 0.000001727 36 1 0.000000058 0.000004594 0.000001729 37 1 0.000000081 0.000001376 0.000000549 38 1 -0.000000840 -0.000001759 -0.000000754 39 1 -0.000004261 -0.000005628 -0.000002697 40 1 -0.000003364 -0.000002430 -0.000001351 41 1 -0.000002148 -0.000002121 -0.000001112 42 1 -0.000000106 0.000001122 0.000000420 43 1 0.000002374 0.000004066 0.000001842 44 1 0.000003900 0.000002212 0.000001338 45 1 0.000002978 0.000000126 0.000000436 46 1 -0.000004812 0.000001719 0.000000018 47 1 -0.000004760 0.000004826 0.000001194 48 1 -0.000004026 0.000003406 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007197 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000048 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= 4.18D-11 DEPred=-4.12D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.12947761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52012 0.47988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 -0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 -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 0.000027 0.000004 NO Predicted change in Energy=-2.611769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902436 8.102887 6.706427 2 9 0 -1.699283 11.030186 3.033308 3 9 0 2.320447 9.171563 -0.074979 4 8 0 1.177587 8.315613 4.491150 5 7 0 1.079825 11.286294 4.981162 6 7 0 2.364988 11.070296 5.328395 7 7 0 2.159978 13.023994 4.212447 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576362 4.014578 12.029173 10 6 0 2.968586 12.139613 4.846983 11 6 0 0.978605 12.447412 4.314599 12 6 0 0.046876 10.313649 5.240527 13 6 0 0.063546 9.133608 4.239016 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261710 7.089063 3.486861 16 6 0 -1.427503 7.895021 5.824002 17 6 0 -2.170438 7.374856 8.072037 18 6 0 -0.877056 7.027933 7.795431 19 6 0 2.820368 4.524936 11.313511 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208770 6.272156 10.078873 22 6 0 0.686830 5.661146 10.934427 23 6 0 1.889664 5.153219 10.432860 24 6 0 2.180744 5.263798 9.070529 25 6 0 1.275242 5.874546 8.223243 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221026 9.172606 1.994435 28 6 0 1.316983 9.629085 0.693066 29 6 0 0.422672 10.534032 0.153053 30 6 0 -0.605854 11.000343 0.960008 31 6 0 -0.699052 10.542215 2.258820 32 1 0 4.029056 12.289116 4.964833 33 1 0 0.039475 12.822854 3.943734 34 1 0 0.993771 7.855476 5.327943 35 1 0 -2.085064 8.974366 4.124943 36 1 0 -2.727312 7.232104 8.981715 37 1 0 -1.126470 6.675084 10.482845 38 1 0 0.465414 5.580138 11.988536 39 1 0 3.109652 4.870332 8.684119 40 1 0 1.494060 5.954962 7.169058 41 1 0 1.937973 8.466347 2.381136 42 1 0 0.532960 10.865631 -0.868449 43 1 0 -1.330834 11.713240 0.596390 44 1 0 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6.242773 9.474707 4.991698 5.951224 18 C 2.538429 6.274704 8.761423 4.098530 5.466547 19 C 8.171747 11.458940 12.310109 7.975749 9.425715 20 C 3.975516 7.546841 9.489556 4.772253 6.241996 21 C 4.688369 8.631366 10.858371 6.109038 7.265584 22 C 6.059778 9.846208 11.670422 6.985904 8.199884 23 C 6.749153 10.108049 11.258212 6.768434 8.245693 24 C 6.283957 9.206187 9.946379 5.593800 7.362431 25 C 4.971843 7.897079 8.990176 4.460590 6.311599 26 C 5.203819 2.363852 3.615359 2.349413 2.870371 27 C 6.352173 3.613594 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740382 3.611749 2.347312 4.930554 4.930353 30 C 6.833072 2.344152 3.602621 4.780941 4.369549 31 C 5.530500 1.355880 4.054957 3.669173 3.336046 32 H 8.282708 6.174914 6.167511 4.913653 3.115106 33 H 6.210104 2.658160 5.889382 4.680831 2.125935 34 H 4.140272 4.753596 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132027 10.548226 6.048752 6.850925 37 H 4.410669 8.648157 11.383378 6.625739 7.509960 38 H 6.753321 10.704441 12.722731 8.012541 9.057649 39 H 7.106749 9.643720 9.790058 5.760540 7.680928 40 H 4.914955 7.284213 7.969034 3.583855 5.777679 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890159 43 H 7.268916 2.557516 4.499190 5.745015 5.021931 44 H 3.696891 2.323566 6.410417 3.345464 2.051494 45 H 3.624446 3.890423 6.706647 2.569673 2.057495 46 H 4.224059 4.805363 5.409999 2.566734 5.213230 47 H 3.538579 4.577028 6.401584 3.903019 5.931652 48 H 4.648403 3.725025 4.678877 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687459 0.000000 9 N 9.805662 12.011532 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861374 0.000000 11 C 2.201429 1.318532 5.760405 11.720737 2.082834 12 C 2.440057 3.587216 3.289160 9.910665 3.467768 13 C 3.199084 4.419370 2.954255 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008401 5.715316 15 C 5.691608 6.888964 3.133184 10.287395 6.727064 16 C 4.971014 6.463241 1.301480 8.865701 6.188435 17 C 6.461729 8.097018 2.300805 7.744424 7.714496 18 C 5.739148 7.616699 1.376340 6.843815 7.043550 19 C 8.880919 11.094828 6.465147 1.159381 9.991060 20 C 6.218564 8.288062 2.455724 5.377841 7.513916 21 C 7.225886 9.252742 3.729502 4.819497 8.479111 22 C 7.968859 10.078031 4.867716 3.501293 9.177904 23 C 7.829003 10.035721 5.070848 2.586439 9.009761 24 C 6.910349 9.155436 4.228682 3.501696 8.107766 25 C 6.046776 8.245231 2.849258 4.820761 7.315573 26 C 3.623609 4.165873 4.410382 11.311540 4.260287 27 C 4.003144 4.542510 5.168119 11.526006 4.471479 28 C 4.966053 4.962065 6.510770 12.850478 5.126945 29 C 5.553768 5.069204 7.179011 13.910113 5.576069 30 C 5.283332 4.724759 6.658581 13.741115 5.402141 31 C 4.369154 4.260275 5.336464 12.503960 4.764644 32 H 2.094474 2.144663 6.881638 10.889344 1.077422 33 H 3.224400 2.146904 6.089151 12.468745 3.140440 34 H 3.495040 5.414605 1.963202 8.144246 4.741841 35 H 5.064009 5.867498 3.314919 10.914581 6.006622 36 H 7.349148 8.954189 3.340512 7.705569 8.580379 37 H 7.620795 9.509326 4.075694 5.620148 8.854011 38 H 8.837856 10.897251 5.825662 3.482906 10.014708 39 H 7.089073 9.347723 4.861877 3.484181 8.221068 40 H 5.505742 7.691306 2.492032 5.632210 6.768764 41 H 3.955910 4.916821 4.920313 10.751148 4.542626 42 H 6.465222 5.755105 8.247496 14.918038 6.342040 43 H 6.038572 5.194200 7.413559 14.630738 6.060886 44 H 3.283481 3.900035 3.763849 10.634499 4.106971 45 H 2.617361 4.195218 2.695285 8.931442 3.813702 46 H 5.622707 7.073838 2.924808 9.531983 6.710785 47 H 6.652380 7.841616 3.442805 10.485834 7.718586 48 H 5.881078 6.795666 4.132934 11.228235 6.762016 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438654 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054476 4.644398 4.772415 3.903911 4.683087 18 C 6.703016 4.263463 4.238713 3.656582 4.326139 19 C 10.730447 8.836436 8.881914 8.881634 9.192093 20 C 7.544263 5.242705 5.250234 4.912800 5.438261 21 C 8.530563 6.309407 6.508916 6.131031 6.725373 22 C 9.484760 7.380774 7.568025 7.321329 7.829559 23 C 9.563911 7.548922 7.585638 7.508452 7.869279 24 C 8.698753 6.687548 6.542283 6.558380 6.808776 25 C 7.652977 5.487359 5.288076 5.200206 5.508584 26 C 3.288778 2.527655 1.516856 2.516161 3.004353 27 C 4.020731 3.635617 2.525752 3.555135 3.568258 28 C 4.601409 4.770870 3.793463 4.696253 4.572380 29 C 4.613951 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119503 6.636150 7.564203 33 H 1.077247 2.824506 3.701122 4.708873 5.897302 34 H 4.702443 2.635690 1.919558 2.480671 3.010675 35 H 4.635093 2.753793 2.157522 1.089632 2.153933 36 H 7.919295 5.584669 5.822182 4.936931 5.688749 37 H 8.706226 6.488281 6.815121 6.306689 7.009526 38 H 10.310777 8.253298 8.534852 8.253691 8.805583 39 H 9.002567 7.132224 6.871188 7.025578 7.144443 40 H 7.110944 4.981136 4.553603 4.566513 4.736985 41 H 4.528525 3.894212 2.722211 3.780573 3.654793 42 H 5.437336 6.153093 5.413544 6.115784 6.037552 43 H 4.438197 5.042316 4.676273 5.095197 5.453679 44 H 2.639865 1.086321 2.183123 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846150 4.212737 46 H 6.182661 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818007 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709261 1.398247 26 C 3.835225 6.192044 5.723100 10.259295 6.735349 27 C 4.828303 7.188267 6.530936 10.535839 7.363985 28 C 6.071711 8.467164 7.875493 11.878820 8.740171 29 C 6.522820 8.911505 8.508112 12.900155 9.518452 30 C 5.828942 8.134681 7.910537 12.683253 9.047373 31 C 4.499866 6.781640 6.560178 11.427222 7.714894 32 H 7.058348 8.499318 7.730607 10.101938 8.036079 33 H 5.474574 7.183820 7.018312 11.441259 8.011377 34 H 2.471882 4.215835 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032371 2.676901 4.580455 2.144324 41 H 4.848316 7.103292 6.269611 9.803095 6.921674 42 H 7.580029 9.971267 9.580131 13.922529 10.586924 43 H 6.474262 8.683998 8.601408 13.555843 9.809055 44 H 3.044836 4.662680 4.599777 9.536080 5.744266 45 H 2.631270 3.929362 3.454793 7.854777 4.314315 46 H 2.745178 4.782778 4.140796 8.473193 5.014645 47 H 2.699151 4.526657 4.395809 9.381789 5.560732 48 H 3.427843 5.713708 5.375100 10.150642 6.475173 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054208 9.000452 7.886277 6.675578 27 C 8.707185 9.619728 9.370676 8.140696 7.048275 28 C 10.084159 11.001232 10.734287 9.485973 8.414384 29 C 10.820546 11.834391 11.695283 10.506548 9.357652 30 C 10.279452 11.387146 11.408391 10.317636 9.086632 31 C 8.923397 10.050456 10.127076 9.085939 7.826833 32 H 8.961941 9.525572 9.241068 8.344345 7.703729 33 H 8.978485 10.028904 10.215441 9.381277 8.253501 34 H 5.150179 6.028429 5.845083 4.704534 3.519385 35 H 6.802330 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287228 9.088086 8.706860 7.420460 6.425485 42 H 11.895127 12.900319 12.735458 11.527315 10.398114 43 H 10.990083 12.147997 12.254045 11.213274 9.952430 44 H 6.707663 7.877603 8.207149 7.446410 6.198553 45 H 5.309626 6.355455 6.568351 5.797420 4.631591 46 H 6.363194 7.338799 7.212706 6.061492 4.841798 47 H 6.749457 7.894708 8.044353 7.084328 5.783782 48 H 7.780926 8.868495 8.852813 7.736626 6.467080 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140967 5.140129 5.716564 6.264149 6.259549 33 H 3.391193 4.303502 4.732761 4.444638 3.555364 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949466 4.038497 36 H 7.235022 8.256936 9.529089 9.938329 9.113067 37 H 8.325891 9.154313 10.513627 11.135345 10.472025 38 H 10.034660 10.647010 12.029413 12.830493 12.335098 39 H 8.102675 8.174860 9.471870 10.586616 10.537737 40 H 5.847127 6.099549 7.447751 8.446305 8.271505 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175518 5.236261 4.262823 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611343 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720942 0.000000 33 H 2.930132 4.152623 0.000000 34 H 4.416303 5.385348 5.244192 0.000000 35 H 2.803854 7.005388 4.399700 3.489749 0.000000 36 H 7.763246 9.346509 8.018281 5.252152 5.199633 37 H 9.097910 9.409849 9.050661 5.697522 6.828507 38 H 10.983877 10.346127 10.833152 7.058315 8.936543 39 H 9.378750 8.349656 9.753965 4.965073 8.038299 40 H 7.068455 7.169820 7.725701 2.692943 5.585120 41 H 3.358287 5.065736 5.002515 3.154101 4.414043 42 H 3.376724 6.948107 5.218368 6.904250 5.946840 43 H 2.129348 6.938541 3.783346 6.532513 4.530009 44 H 2.971428 5.153165 2.542291 3.533478 2.451456 45 H 4.131067 4.681265 3.705988 2.394664 3.255358 46 H 4.353229 7.438350 6.390434 2.554054 3.054014 47 H 4.500979 8.580173 6.691431 3.838814 2.508830 48 H 3.199623 7.596616 5.773578 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264146 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845175 10.139071 7.350629 5.424786 42 H 10.993526 12.213364 13.901189 11.568686 9.467835 43 H 9.609600 11.098053 13.062252 11.487152 9.183559 44 H 5.522789 6.718519 8.684807 7.984390 5.778424 45 H 4.826091 5.501529 7.205773 6.319708 4.273462 46 H 5.800388 6.802817 8.359025 6.286875 3.970165 47 H 5.429813 6.937259 8.818643 7.498677 5.131812 48 H 6.718285 8.072715 9.857305 7.990339 5.624786 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372016 6.437115 6.187962 4.651480 4.331313 47 H 4.720724 6.816599 6.074779 4.767091 4.906076 48 H 3.316142 5.104180 4.705441 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972427398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573921294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3327 2860. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1364 31. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000049 0.000005429 0.000002063 2 9 0.000002769 0.000004152 0.000001952 3 9 -0.000002559 -0.000002204 -0.000001145 4 8 -0.000000993 -0.000001278 -0.000000630 5 7 0.000004543 -0.000001310 0.000000172 6 7 0.000004450 -0.000003496 -0.000000731 7 7 0.000007219 -0.000002962 -0.000000189 8 7 -0.000001430 0.000001176 0.000000282 9 7 -0.000003510 -0.000007277 -0.000003155 10 6 0.000005893 -0.000004459 -0.000000907 11 6 0.000006096 -0.000000810 0.000000456 12 6 0.000002961 0.000000538 0.000000602 13 6 0.000000278 0.000000783 0.000000410 14 6 -0.000001073 0.000003023 0.000000993 15 6 -0.000003830 0.000003251 0.000000723 16 6 -0.000000803 0.000002997 0.000001067 17 6 -0.000000254 0.000003794 0.000001404 18 6 -0.000001095 0.000001618 0.000000412 19 6 -0.000003376 -0.000005566 -0.000002808 20 6 -0.000001597 -0.000000278 -0.000000367 21 6 -0.000000864 -0.000000131 -0.000000086 22 6 -0.000001227 -0.000001956 -0.000000942 23 6 -0.000002567 -0.000003933 -0.000001745 24 6 -0.000003374 -0.000004110 -0.000001826 25 6 -0.000002770 -0.000002334 -0.000001228 26 6 0.000000176 0.000000849 0.000000409 27 6 -0.000001086 -0.000000776 -0.000000520 28 6 -0.000001286 -0.000000565 -0.000000430 29 6 0.000000040 0.000001035 0.000000439 30 6 0.000001419 0.000002680 0.000001133 31 6 0.000001379 0.000002613 0.000001129 32 1 0.000006275 -0.000006391 -0.000001581 33 1 0.000006522 0.000000876 0.000001166 34 1 -0.000001273 -0.000001120 -0.000000596 35 1 -0.000000113 0.000004587 0.000001708 36 1 0.000000064 0.000004580 0.000001740 37 1 0.000000070 0.000001424 0.000000545 38 1 -0.000000847 -0.000001723 -0.000000805 39 1 -0.000004317 -0.000005627 -0.000002709 40 1 -0.000003392 -0.000002442 -0.000001374 41 1 -0.000002145 -0.000002111 -0.000001069 42 1 -0.000000101 0.000001113 0.000000440 43 1 0.000002367 0.000004057 0.000001855 44 1 0.000003899 0.000002244 0.000001358 45 1 0.000002981 0.000000063 0.000000408 46 1 -0.000004807 0.000001724 0.000000018 47 1 -0.000004751 0.000004849 0.000001207 48 1 -0.000004012 0.000003402 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007277 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000036 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= -5.18D-11 DEPred=-2.61D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.85594833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.499607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902425 8.102913 6.706438 2 9 0 -1.699297 11.030174 3.033290 3 9 0 2.320463 9.171564 -0.074967 4 8 0 1.177590 8.315634 4.491163 5 7 0 1.079809 11.286307 4.981167 6 7 0 2.364964 11.070323 5.328438 7 7 0 2.159974 13.023998 4.212447 8 7 0 -0.480229 7.326214 6.511738 9 7 0 3.576358 4.014539 12.029150 10 6 0 2.968569 12.139634 4.847021 11 6 0 0.978601 12.447412 4.314578 12 6 0 0.046858 10.313663 5.240523 13 6 0 0.063543 9.133618 4.239019 14 6 0 -1.257822 8.318815 4.395546 15 6 0 -1.261695 7.089059 3.486867 16 6 0 -1.427501 7.895026 5.824004 17 6 0 -2.170426 7.374882 8.072048 18 6 0 -0.877051 7.027942 7.795434 19 6 0 2.820365 4.524905 11.313493 20 6 0 0.069210 6.385527 8.712601 21 6 0 -0.208748 6.272183 10.078878 22 6 0 0.686850 5.661163 10.934426 23 6 0 1.889664 5.153200 10.432848 24 6 0 2.180726 5.263753 9.070511 25 6 0 1.275226 5.874511 8.223230 26 6 0 0.192237 9.629929 2.811446 27 6 0 1.221033 9.172612 1.994443 28 6 0 1.316992 9.629083 0.693071 29 6 0 0.422675 10.534018 0.153048 30 6 0 -0.605858 11.000326 0.959995 31 6 0 -0.699058 10.542205 2.258809 32 1 0 4.029035 12.289145 4.964898 33 1 0 0.039479 12.822842 3.943681 34 1 0 0.993770 7.855492 5.327953 35 1 0 -2.085066 8.974358 4.124938 36 1 0 -2.727296 7.232139 8.981729 37 1 0 -1.126432 6.675141 10.482857 38 1 0 0.465448 5.580175 11.988539 39 1 0 3.109618 4.870258 8.684092 40 1 0 1.494029 5.954907 7.169040 41 1 0 1.937984 8.466361 2.381152 42 1 0 0.532965 10.865611 -0.868456 43 1 0 -1.330842 11.713214 0.596368 44 1 0 -0.907624 10.831397 5.208763 45 1 0 0.198727 9.920710 6.242959 46 1 0 -0.410888 6.452191 3.721451 47 1 0 -2.176911 6.517072 3.627405 48 1 0 -1.196951 7.386868 2.441885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848545 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647496 4.215519 4.784173 0.000000 5 N 5.382262 3.403419 5.619239 3.012402 0.000000 6 N 6.200790 4.667712 5.727482 3.114354 1.348655 7 N 7.487653 4.501080 5.766187 4.817827 2.185693 8 N 2.551119 5.225423 7.391472 2.794644 4.523130 9 N 9.328489 12.568897 13.216725 9.004152 10.430026 10 C 7.363499 5.129279 5.784068 4.237596 2.076915 11 C 6.297462 3.289590 5.639138 4.140335 1.342665 12 C 3.966685 2.904191 5.893055 2.414998 1.442322 13 C 3.993429 2.856276 4.868840 1.404911 2.493522 14 C 2.844566 3.066286 5.789369 2.437290 3.822759 15 C 3.753070 3.991192 5.464004 2.909159 5.033137 16 C 1.731274 4.206080 7.104550 2.956327 4.300903 17 C 1.711941 6.242772 9.474703 4.991689 5.951204 18 C 2.538428 6.274709 8.761417 4.098525 5.466542 19 C 8.171746 11.458954 12.310091 7.975746 9.425734 20 C 3.975516 7.546850 9.489546 4.772249 6.242000 21 C 4.688371 8.631369 10.858355 6.109025 7.265568 22 C 6.059780 9.846214 11.670404 6.985892 8.199876 23 C 6.749153 10.108063 11.258197 6.768431 8.245708 24 C 6.283955 9.206206 9.946370 5.593808 7.362467 25 C 4.971842 7.897096 8.990169 4.460599 6.311632 26 C 5.203814 2.363853 3.615359 2.349413 2.870377 27 C 6.352170 3.613595 2.343332 2.640059 3.661717 28 C 7.502883 4.066654 1.343935 4.021204 4.603305 29 C 7.740380 3.611749 2.347312 4.930554 4.930365 30 C 6.833068 2.344152 3.602620 4.780941 4.369563 31 C 5.530495 1.355880 4.054957 3.669173 3.336058 32 H 8.282671 6.174942 6.167557 4.913650 3.115106 33 H 6.210100 2.658160 5.889334 4.680807 2.125935 34 H 4.140263 4.753598 5.716966 0.972490 3.449370 35 H 2.844580 2.359426 6.089892 3.348576 4.011816 36 H 2.442513 7.132025 10.548222 6.048742 6.850900 37 H 4.410672 8.648153 11.383359 6.625718 7.509924 38 H 6.753323 10.704443 12.722709 8.012524 9.057630 39 H 7.106747 9.643744 9.790051 5.760556 7.680981 40 H 4.914951 7.284236 7.969034 3.583879 5.777733 41 H 6.501520 4.497581 2.583818 2.247903 3.930476 42 H 8.764327 4.498188 2.587387 5.970213 5.890171 43 H 7.268913 2.557516 4.499190 5.745016 5.021946 44 H 3.696876 2.323562 6.410412 3.345464 2.051495 45 H 3.624410 3.890422 6.706651 2.569676 2.057494 46 H 4.224073 4.805361 5.409996 2.566736 5.213228 47 H 3.538602 4.577027 6.401583 3.903021 5.931652 48 H 4.648416 3.725022 4.678877 3.271176 5.180465 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849089 6.687462 0.000000 9 N 9.805667 12.011550 7.606900 0.000000 10 C 1.318912 1.355953 6.150975 10.861379 0.000000 11 C 2.201429 1.318531 5.760414 11.720765 2.082834 12 C 2.440057 3.587216 3.289172 9.910691 3.467767 13 C 3.199093 4.419365 2.954259 9.961475 4.224332 14 C 4.643885 5.818385 2.463367 10.008396 5.715319 15 C 5.691616 6.888961 3.133173 10.287372 6.727069 16 C 4.971004 6.463238 1.301480 8.865699 6.188426 17 C 6.461690 8.096999 2.300805 7.744424 7.714462 18 C 5.739126 7.616692 1.376340 6.843814 7.043531 19 C 8.880921 11.094843 6.465145 1.159381 9.991062 20 C 6.218549 8.288062 2.455723 5.377840 7.513903 21 C 7.225844 9.252722 3.729500 4.819497 8.479071 22 C 7.968825 10.078017 4.867714 3.501292 9.177871 23 C 7.829001 10.035732 5.070847 2.586439 9.009759 24 C 6.910377 9.155469 4.228681 3.501695 8.107793 25 C 6.046801 8.245261 2.849258 4.820760 7.315597 26 C 3.623635 4.165873 4.410383 11.311541 4.260306 27 C 4.003175 4.542502 5.168116 11.525997 4.471499 28 C 4.966090 4.962064 6.510767 12.850468 5.126976 29 C 5.553807 5.069214 7.179009 13.910108 5.576107 30 C 5.283368 4.724777 6.658583 13.741118 5.402178 31 C 4.369183 4.260289 5.336468 12.503966 4.764673 32 H 2.094474 2.144663 6.881632 10.889338 1.077422 33 H 3.224400 2.146905 6.089164 12.468782 3.140440 34 H 3.495040 5.414595 1.963200 8.144245 4.741835 35 H 5.064015 5.867504 3.314920 10.914581 6.006630 36 H 7.349102 8.954166 3.340512 7.705569 8.580338 37 H 7.620729 9.509285 4.075692 5.620148 8.853946 38 H 8.837807 10.897226 5.825660 3.482906 10.014659 39 H 7.089127 9.347776 4.861877 3.484180 8.221121 40 H 5.505799 7.691357 2.492032 5.632210 6.768817 41 H 3.955935 4.916805 4.920308 10.751133 4.542637 42 H 6.465263 5.755117 8.247494 14.918032 6.342081 43 H 6.038607 5.194225 7.413562 14.630745 6.060926 44 H 3.283479 3.900038 3.763870 10.634535 4.106971 45 H 2.617353 4.195219 2.695298 8.931476 3.813697 46 H 5.622713 7.073829 2.924795 9.531953 6.710786 47 H 6.652385 7.841615 3.442792 10.485804 7.718590 48 H 5.881094 6.795665 4.132925 11.228211 6.762028 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438644 1.547836 0.000000 14 C 4.696111 2.528951 1.560260 0.000000 15 C 5.866513 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892056 2.503897 1.499627 2.477758 17 C 7.054468 4.644385 4.772408 3.903911 4.683094 18 C 6.703019 4.263466 4.238712 3.656581 4.326134 19 C 10.730472 8.836460 8.881919 8.881630 9.192071 20 C 7.544273 5.242716 5.250235 4.912798 5.438250 21 C 8.530557 6.309403 6.508909 6.131029 6.725369 22 C 9.484761 7.380778 7.568020 7.321326 7.829550 23 C 9.563932 7.548944 7.585642 7.508449 7.869261 24 C 8.698791 6.687585 6.542295 6.558377 6.808750 25 C 7.653011 5.487394 5.288090 5.200204 5.508560 26 C 3.288766 2.527655 1.516856 2.516161 3.004353 27 C 4.020711 3.635618 2.525752 3.555135 3.568257 28 C 4.601391 4.770871 3.793463 4.696253 4.572378 29 C 4.613942 5.106094 4.334196 5.072473 5.081259 30 C 3.982184 4.384114 3.832061 4.406650 4.702469 31 C 3.266579 3.082083 2.546941 3.133900 3.707952 32 H 3.122998 4.453789 5.119510 6.636154 7.564211 33 H 1.077247 2.824506 3.701105 4.708867 5.897287 34 H 4.702434 2.635695 1.919558 2.480669 3.010671 35 H 4.635097 2.753791 2.157522 1.089632 2.153933 36 H 7.919283 5.584652 5.822174 4.936932 5.688758 37 H 8.706202 6.488260 6.815106 6.306686 7.009529 38 H 10.310769 8.253293 8.534843 8.253687 8.805577 39 H 9.002620 7.132273 6.871207 7.025575 7.144411 40 H 7.110995 4.981188 4.553627 4.566510 4.736952 41 H 4.528501 3.894212 2.722211 3.780573 3.654793 42 H 5.437327 6.153095 5.413544 6.115784 6.037548 43 H 4.438204 5.042318 4.676273 5.095196 5.453675 44 H 2.639870 1.086321 2.183123 2.664026 4.134657 45 H 3.272779 1.087361 2.157212 2.846145 4.212734 46 H 6.182649 4.174694 2.771824 2.157773 1.088349 47 H 6.752658 4.686299 3.498573 2.163571 1.088366 48 H 5.817999 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715994 6.598283 5.684436 0.000000 20 C 3.586464 2.530831 1.466050 4.218460 0.000000 21 C 4.714120 3.015210 2.496380 3.708475 1.398863 22 C 5.964649 4.392502 3.763926 2.446765 2.417166 23 C 6.305762 5.195535 4.257384 1.427058 2.791403 24 C 5.521114 4.938250 3.753422 2.446631 2.417638 25 C 4.140471 3.761182 2.479054 3.709261 1.398247 26 C 3.835224 6.192039 5.723099 10.259295 6.735348 27 C 4.828301 7.188262 6.530932 10.535831 7.363979 28 C 6.071710 8.467160 7.875489 11.878810 8.740164 29 C 6.522819 8.911502 8.508109 12.900151 9.518449 30 C 5.828942 8.134679 7.910537 12.683256 9.047374 31 C 4.499867 6.781637 6.560179 11.427228 7.714897 32 H 7.058338 8.499276 7.730580 10.101929 8.036056 33 H 5.474578 7.183826 7.018325 11.441294 8.011398 34 H 2.471878 4.215825 3.205195 7.089143 3.804136 35 H 2.117587 4.259728 4.326705 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825316 2.718743 2.721929 4.570632 2.155746 38 H 6.851517 5.050516 4.634702 2.667380 3.396670 39 H 6.157498 5.875935 4.619399 2.667712 3.397195 40 H 3.756131 4.032367 2.676900 4.580454 2.144324 41 H 4.848314 7.103285 6.269604 9.803081 6.921665 42 H 7.580028 9.971265 9.580128 13.922523 10.586920 43 H 6.474262 8.683997 8.601410 13.555850 9.809058 44 H 3.044843 4.662678 4.599791 9.536114 5.744288 45 H 2.631262 3.929338 3.454792 7.854809 4.314328 46 H 2.745178 4.782784 4.140789 8.473165 5.014630 47 H 2.699151 4.526668 4.395804 9.381761 5.560718 48 H 3.427843 5.713714 5.375096 10.150620 6.475163 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015661 9.054201 9.000452 7.886284 6.675586 27 C 8.707172 9.619716 9.370668 8.140696 7.048276 28 C 10.084147 11.001219 10.734279 9.485970 8.414383 29 C 10.820537 11.834383 11.695279 10.506549 9.357654 30 C 10.279447 11.387143 11.408394 10.317644 9.086640 31 C 8.923394 10.050455 10.127081 9.085950 7.826844 32 H 8.961888 9.525524 9.241055 8.344366 7.703747 33 H 8.978495 10.028920 10.215472 9.381319 8.253539 34 H 5.150165 6.028418 5.845080 4.704542 3.519394 35 H 6.802331 8.064112 8.377915 7.511608 6.139757 36 H 2.910040 4.235256 5.267263 5.288772 4.294027 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287211 9.088068 8.706847 7.420455 6.425482 42 H 11.895118 12.900310 12.735452 11.527315 10.398115 43 H 10.990081 12.147997 12.254051 11.213284 9.952440 44 H 6.707673 7.877620 8.207180 7.446453 6.198594 45 H 5.309620 6.355460 6.568378 5.797467 4.631636 46 H 6.363186 7.338785 7.212681 6.061459 4.841767 47 H 6.749454 7.894699 8.044329 7.084293 5.783748 48 H 7.780920 8.868485 8.852794 7.736601 6.467058 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140993 5.140161 5.716609 6.264200 6.259595 33 H 3.391162 4.303461 4.732716 4.444598 3.555335 34 H 3.181806 3.591482 4.973150 5.854937 5.614966 35 H 2.709455 3.938097 4.876512 4.949466 4.038498 36 H 7.235017 8.256931 9.529085 9.938327 9.113064 37 H 8.325876 9.154296 10.513610 11.135332 10.472016 38 H 10.034650 10.646994 12.029397 12.830481 12.335093 39 H 8.102689 8.174865 9.471871 10.586622 10.537750 40 H 5.847143 6.099558 7.447757 8.446313 8.271518 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898335 4.196975 5.175514 5.236256 4.262819 45 H 3.443817 4.433356 5.668934 6.124811 5.451846 46 H 3.360043 3.611982 4.716916 5.485402 5.324395 47 H 3.996064 4.611342 5.522887 5.913109 5.448196 48 H 2.664159 3.039035 3.795495 4.215035 3.949995 31 32 33 34 35 31 C 0.000000 32 H 5.720977 0.000000 33 H 2.930108 4.152623 0.000000 34 H 4.416304 5.385343 5.244182 0.000000 35 H 2.803855 7.005396 4.399701 3.489748 0.000000 36 H 7.763243 9.346457 8.018287 5.252141 5.199635 37 H 9.097901 9.409770 9.050657 5.697502 6.828507 38 H 10.983873 10.346060 10.833162 7.058300 8.936544 39 H 9.378767 8.349707 9.754016 4.965089 8.038300 40 H 7.068473 7.169872 7.725748 2.692970 5.585120 41 H 3.358287 5.065759 5.002474 3.154099 4.414044 42 H 3.376724 6.948163 5.218328 6.904248 5.946841 43 H 2.129348 6.938590 3.783326 6.532513 4.530010 44 H 2.971423 5.153164 2.542299 3.533485 2.451457 45 H 4.131068 4.681259 3.705996 2.394672 3.255350 46 H 4.353227 7.438354 6.390415 2.554049 3.054014 47 H 4.500978 8.580179 6.691423 3.838809 2.508830 48 H 3.199620 7.596634 5.773557 3.653527 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264155 0.000000 38 H 4.686524 2.449512 0.000000 39 H 6.303701 4.943408 4.291269 0.000000 40 H 4.768307 4.285666 4.942264 2.466166 0.000000 41 H 8.176538 8.845154 10.139050 7.350629 5.424793 42 H 10.993524 12.213351 13.901177 11.568690 9.467840 43 H 9.609599 11.098046 13.062250 11.487167 9.183573 44 H 5.522784 6.718513 8.684816 7.984443 5.778476 45 H 4.826064 5.501500 7.205767 6.319770 4.273527 46 H 5.800396 6.802817 8.359015 6.286834 3.970122 47 H 5.429828 6.937270 8.818640 7.498632 5.131765 48 H 6.718293 8.072717 9.857298 7.990308 5.624756 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656851 6.245723 4.714965 0.000000 45 H 4.478136 7.181697 6.118548 1.767180 0.000000 46 H 3.372015 6.437110 6.187958 4.651482 4.331311 47 H 4.720724 6.816596 6.074776 4.767094 4.906071 48 H 3.316145 5.104177 4.705436 4.427652 4.776655 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971264350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572758271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3094 1550. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1996. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2575 503. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000088 0.000005406 0.000002052 2 9 0.000002837 0.000004150 0.000001889 3 9 -0.000002494 -0.000002230 -0.000001222 4 8 -0.000001065 -0.000001246 -0.000000640 5 7 0.000004703 -0.000001009 -0.000000039 6 7 0.000004390 -0.000003589 -0.000000713 7 7 0.000006931 -0.000002908 -0.000000169 8 7 -0.000001424 0.000001242 0.000000272 9 7 -0.000003650 -0.000007165 -0.000003260 10 6 0.000005990 -0.000004592 -0.000000943 11 6 0.000006102 -0.000000822 0.000000640 12 6 0.000002979 0.000000488 0.000000603 13 6 0.000000270 0.000000667 0.000000232 14 6 -0.000001103 0.000003051 0.000001028 15 6 -0.000003829 0.000003304 0.000000751 16 6 -0.000000809 0.000002990 0.000000995 17 6 -0.000000323 0.000003755 0.000001356 18 6 -0.000001032 0.000001586 0.000000525 19 6 -0.000002817 -0.000005943 -0.000002314 20 6 -0.000001599 -0.000000300 -0.000000270 21 6 -0.000000940 -0.000000087 -0.000000268 22 6 -0.000001611 -0.000001808 -0.000000868 23 6 -0.000002667 -0.000003862 -0.000001886 24 6 -0.000003270 -0.000004059 -0.000002164 25 6 -0.000002900 -0.000002239 -0.000001260 26 6 0.000000224 0.000000890 0.000000305 27 6 -0.000001205 -0.000000743 -0.000000389 28 6 -0.000001208 -0.000000690 -0.000000249 29 6 -0.000000011 0.000001125 0.000000340 30 6 0.000001335 0.000002726 0.000001222 31 6 0.000001391 0.000002548 0.000001236 32 1 0.000006334 -0.000006377 -0.000001606 33 1 0.000006600 0.000000841 0.000001234 34 1 -0.000001253 -0.000001140 -0.000000558 35 1 -0.000000095 0.000004567 0.000001723 36 1 0.000000070 0.000004583 0.000001733 37 1 0.000000111 0.000001364 0.000000542 38 1 -0.000000839 -0.000001772 -0.000000713 39 1 -0.000004245 -0.000005629 -0.000002689 40 1 -0.000003363 -0.000002428 -0.000001351 41 1 -0.000002171 -0.000002097 -0.000001113 42 1 -0.000000093 0.000001133 0.000000381 43 1 0.000002384 0.000004061 0.000001849 44 1 0.000003864 0.000002239 0.000001340 45 1 0.000002981 0.000000079 0.000000465 46 1 -0.000004797 0.000001708 0.000000017 47 1 -0.000004757 0.000004829 0.000001198 48 1 -0.000004018 0.000003400 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007165 RMS 0.000002681 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 0.000000058 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= 8.19D-12 DEPred=-9.50D-12 R=-8.62D-01 Trust test=-8.62D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.66141132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15074 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00001 0.00001 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 -0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 -0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13299 -0.00000 0.00000 -0.00001 -0.00001 3.13298 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 -0.00001 -0.00001 -3.12076 D5 1.24164 0.00000 0.00000 -0.00002 -0.00002 1.24162 D6 -0.85334 -0.00000 0.00000 -0.00002 -0.00002 -0.85336 D7 -2.93644 0.00000 0.00000 -0.00002 -0.00002 -2.93646 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D9 3.07614 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 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0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 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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 0.000060 0.000004 NO Predicted change in Energy=-4.428016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902448 8.102857 6.706415 2 9 0 -1.699267 11.030201 3.033328 3 9 0 2.320431 9.171562 -0.074992 4 8 0 1.177583 8.315588 4.491136 5 7 0 1.079843 11.286279 4.981156 6 7 0 2.365017 11.070267 5.328341 7 7 0 2.159979 13.023992 4.212446 8 7 0 -0.480229 7.326219 6.511741 9 7 0 3.576365 4.014620 12.029199 10 6 0 2.968603 12.139592 4.846932 11 6 0 0.978605 12.447414 4.314624 12 6 0 0.046898 10.313632 5.240531 13 6 0 0.063551 9.133597 4.239014 14 6 0 -1.257827 8.318816 4.395545 15 6 0 -1.261728 7.089069 3.486854 16 6 0 -1.427505 7.895016 5.824000 17 6 0 -2.170451 7.374827 8.072026 18 6 0 -0.877062 7.027923 7.795429 19 6 0 2.820370 4.524968 11.313532 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208795 6.272125 10.078869 22 6 0 0.686808 5.661126 10.934429 23 6 0 1.889664 5.153240 10.432874 24 6 0 2.180763 5.263849 9.070549 25 6 0 1.275260 5.874585 8.223258 26 6 0 0.192239 9.629925 2.811446 27 6 0 1.221019 9.172600 1.994428 28 6 0 1.316975 9.629088 0.693062 29 6 0 0.422670 10.534048 0.153060 30 6 0 -0.605847 11.000363 0.960023 31 6 0 -0.699044 10.542226 2.258832 32 1 0 4.029079 12.289087 4.964750 33 1 0 0.039466 12.822869 3.943800 34 1 0 0.993771 7.855457 5.327933 35 1 0 -2.085062 8.974376 4.124950 36 1 0 -2.727330 7.232065 8.981699 37 1 0 -1.126513 6.675021 10.482832 38 1 0 0.465375 5.580095 11.988532 39 1 0 3.109689 4.870414 8.684149 40 1 0 1.494094 5.955024 7.169078 41 1 0 1.937961 8.466331 2.381119 42 1 0 0.532957 10.865653 -0.868441 43 1 0 -1.330821 11.713270 0.596413 44 1 0 -0.907583 10.831371 5.208801 45 1 0 0.198790 9.920670 6.242960 46 1 0 -0.410931 6.452184 3.721425 47 1 0 -2.176954 6.517097 3.627393 48 1 0 -1.196988 7.386888 2.441874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647512 4.215518 4.784173 0.000000 5 N 5.382317 3.403389 5.619227 3.012420 0.000000 6 N 6.200870 4.667664 5.727396 3.114348 1.348655 7 N 7.487697 4.501033 5.766202 4.817866 2.185693 8 N 2.551119 5.225408 7.391484 2.794644 4.523117 9 N 9.328490 12.568864 13.216764 9.004158 10.429983 10 C 7.363569 5.129222 5.784001 4.237612 2.076915 11 C 6.297492 3.289561 5.639187 4.140378 1.342664 12 C 3.966734 2.904188 5.893053 2.415000 1.442322 13 C 3.993449 2.856275 4.868839 1.404911 2.493524 14 C 2.844563 3.066286 5.789370 2.437288 3.822758 15 C 3.753039 3.991196 5.464008 2.909153 5.033137 16 C 1.731274 4.206077 7.104555 2.956331 4.300912 17 C 1.711941 6.242776 9.474713 4.991707 5.951247 18 C 2.538429 6.274699 8.761431 4.098536 5.466553 19 C 8.171747 11.458924 12.310127 7.975752 9.425696 20 C 3.975516 7.546832 9.489567 4.772258 6.241994 21 C 4.688368 8.631363 10.858389 6.109054 7.265604 22 C 6.059777 9.846202 11.670442 6.985918 8.199895 23 C 6.749154 10.108035 11.258229 6.768438 8.245678 24 C 6.283959 9.206166 9.946389 5.593792 7.362393 25 C 4.971845 7.897059 8.990183 4.460579 6.311564 26 C 5.203826 2.363852 3.615359 2.349414 2.870364 27 C 6.352177 3.613594 2.343332 2.640059 3.661709 28 C 7.502888 4.066654 1.343935 4.021204 4.603288 29 C 7.740385 3.611749 2.347312 4.930554 4.930339 30 C 6.833076 2.344152 3.602621 4.780941 4.369531 31 C 5.530507 1.355880 4.054957 3.669173 3.336031 32 H 8.282752 6.174879 6.167449 4.913657 3.115106 33 H 6.210105 2.658159 5.889442 4.680862 2.125935 34 H 4.140282 4.753595 5.716971 0.972490 3.449377 35 H 2.844578 2.359426 6.089890 3.348574 4.011808 36 H 2.442511 7.132031 10.548232 6.048763 6.850953 37 H 4.410667 8.648164 11.383399 6.625763 7.510003 38 H 6.753319 10.704438 12.722754 8.012560 9.057672 39 H 7.106751 9.643693 9.790064 5.760522 7.680870 40 H 4.914959 7.284188 7.969034 3.583827 5.777620 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890143 43 H 7.268921 2.557516 4.499190 5.745015 5.021911 44 H 3.696907 2.323570 6.410422 3.345463 2.051493 45 H 3.624488 3.890426 6.706641 2.569671 2.057496 46 H 4.224043 4.805364 5.410003 2.566731 5.213233 47 H 3.538552 4.577029 6.401586 3.903017 5.931652 48 H 4.648388 3.725027 4.678880 3.271169 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849098 6.687456 0.000000 9 N 9.805662 12.011517 7.606904 0.000000 10 C 1.318912 1.355953 6.150983 10.861376 0.000000 11 C 2.201430 1.318532 5.760395 11.720709 2.082834 12 C 2.440058 3.587216 3.289145 9.910636 3.467768 13 C 3.199073 4.419376 2.954251 9.961464 4.224322 14 C 4.643876 5.818385 2.463370 10.008406 5.715312 15 C 5.691598 6.888967 3.133197 10.287421 6.727058 16 C 4.971027 6.463245 1.301480 8.865703 6.188445 17 C 6.461776 8.097039 2.300805 7.744424 7.714538 18 C 5.739176 7.616707 1.376340 6.843816 7.043574 19 C 8.880923 11.094816 6.465149 1.159381 9.991065 20 C 6.218585 8.288064 2.455724 5.377842 7.513936 21 C 7.225938 9.252767 3.729503 4.819497 8.479162 22 C 7.968902 10.078049 4.867718 3.501292 9.177948 23 C 7.829012 10.035713 5.070850 2.586439 9.009771 24 C 6.910323 9.155404 4.228682 3.501697 8.107742 25 C 6.046753 8.245202 2.849258 4.820762 7.315552 26 C 3.623576 4.165872 4.410380 11.311539 4.260262 27 C 4.003104 4.542518 5.168122 11.526016 4.471451 28 C 4.966004 4.962065 6.510773 12.850490 5.126905 29 C 5.553717 5.069189 7.179012 13.910119 5.576019 30 C 5.283286 4.724735 6.658579 13.741111 5.402092 31 C 4.369117 4.260256 5.336461 12.503953 4.764607 32 H 2.094475 2.144663 6.881649 10.889361 1.077422 33 H 3.224400 2.146904 6.089135 12.468704 3.140440 34 H 3.495042 5.414619 1.963204 8.144248 4.741850 35 H 5.064001 5.867488 3.314918 10.914581 6.006612 36 H 7.349205 8.954216 3.340512 7.705568 8.580430 37 H 7.620875 9.509374 4.075697 5.620147 8.854088 38 H 8.837917 10.897284 5.825664 3.482905 10.014769 39 H 7.089017 9.347669 4.861877 3.484182 8.221015 40 H 5.505682 7.691254 2.492031 5.632210 6.768709 41 H 3.955878 4.916841 4.920318 10.751164 4.542610 42 H 6.465169 5.755088 8.247498 14.918046 6.341986 43 H 6.038527 5.194167 7.413556 14.630730 6.060834 44 H 3.283484 3.900031 3.763824 10.634459 4.106971 45 H 2.617372 4.195218 2.695271 8.931405 3.813709 46 H 5.622700 7.073849 2.924825 9.532017 6.710785 47 H 6.652373 7.841616 3.442821 10.485867 7.718580 48 H 5.881058 6.795667 4.132945 11.228263 6.762001 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438666 1.547836 0.000000 14 C 4.696115 2.528952 1.560259 0.000000 15 C 5.866528 3.896883 2.549942 1.529056 0.000000 16 C 5.365809 2.892059 2.503899 1.499627 2.477758 17 C 7.054485 4.644413 4.772423 3.903910 4.683080 18 C 6.703013 4.263460 4.238715 3.656583 4.326144 19 C 10.730422 8.836408 8.881909 8.881639 9.192117 20 C 7.544252 5.242691 5.250233 4.912802 5.438274 21 C 8.530570 6.309411 6.508925 6.131035 6.725379 22 C 9.484759 7.380770 7.568030 7.321333 7.829571 23 C 9.563890 7.548898 7.585634 7.508456 7.869302 24 C 8.698714 6.687506 6.542269 6.558384 6.808806 25 C 7.652940 5.487319 5.288062 5.200210 5.508612 26 C 3.288793 2.527654 1.516856 2.516161 3.004355 27 C 4.020756 3.635616 2.525752 3.555136 3.568259 28 C 4.601431 4.770868 3.793463 4.696253 4.572382 29 C 4.613962 5.106090 4.334196 5.072475 5.081266 30 C 3.982184 4.384110 3.832061 4.406652 4.702475 31 C 3.266578 3.082080 2.546941 3.133901 3.707957 32 H 3.122998 4.453790 5.119494 6.636145 7.564192 33 H 1.077247 2.824506 3.701143 4.708878 5.897318 34 H 4.702456 2.635685 1.919557 2.480674 3.010681 35 H 4.635086 2.753794 2.157522 1.089632 2.153933 36 H 7.919306 5.584687 5.822190 4.936930 5.688740 37 H 8.706252 6.488304 6.815138 6.306692 7.009524 38 H 10.310788 8.253303 8.534862 8.253694 8.805590 39 H 9.002511 7.132168 6.871166 7.025582 7.144480 40 H 7.110891 4.981078 4.553576 4.566516 4.737023 41 H 4.528557 3.894211 2.722211 3.780573 3.654793 42 H 5.437346 6.153091 5.413544 6.115785 6.037556 43 H 4.438187 5.042314 4.676272 5.095198 5.453683 44 H 2.639858 1.086321 2.183122 2.664017 4.134652 45 H 3.272770 1.087361 2.157214 2.846157 4.212742 46 H 6.182676 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686300 3.498573 2.163572 1.088366 48 H 5.818017 4.236221 2.805292 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714121 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723103 10.259294 6.735350 27 C 4.828304 7.188273 6.530942 10.535849 7.363992 28 C 6.071713 8.467169 7.875498 11.878831 8.740178 29 C 6.522821 8.911508 8.508115 12.900160 9.518455 30 C 5.828942 8.134684 7.910538 12.683250 9.047372 31 C 4.499867 6.781643 6.560177 11.427215 7.714891 32 H 7.058362 8.499370 7.730641 10.101958 8.036111 33 H 5.474567 7.183811 7.018295 11.441221 8.011353 34 H 2.471887 4.215845 3.205209 7.089147 3.804146 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718735 2.721929 4.570632 2.155747 38 H 6.851519 5.050511 4.634701 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848318 7.103299 6.269619 9.803110 6.921685 42 H 7.580030 9.971270 9.580134 13.922536 10.586928 43 H 6.474262 8.684000 8.601407 13.555836 9.809051 44 H 3.044827 4.662681 4.599760 9.536041 5.744240 45 H 2.631281 3.929390 3.454794 7.854742 4.314300 46 H 2.745179 4.782772 4.140804 8.473225 5.014664 47 H 2.699151 4.526644 4.395814 9.381820 5.560747 48 H 3.427843 5.713702 5.375105 10.150668 6.475186 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015677 9.054215 9.000452 7.886268 6.675569 27 C 8.707199 9.619743 9.370684 8.140697 7.048274 28 C 10.084173 11.001247 10.734297 9.485976 8.414386 29 C 10.820556 11.834401 11.695288 10.506546 9.357649 30 C 10.279457 11.387149 11.408388 10.317627 9.086624 31 C 8.923401 10.050458 10.127070 9.085926 7.826821 32 H 8.962009 9.525634 9.241093 8.344330 7.703715 33 H 8.978471 10.028883 10.215406 9.381232 8.253459 34 H 5.150194 6.028441 5.845086 4.704526 3.519374 35 H 6.802330 8.064111 8.377914 7.511607 6.139755 36 H 2.910032 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287246 9.088105 8.706874 7.420466 6.425489 42 H 11.895137 12.900330 12.735464 11.527316 10.398113 43 H 10.990085 12.147997 12.254039 11.213262 9.952419 44 H 6.707652 7.877584 8.207113 7.446361 6.198506 45 H 5.309633 6.355451 6.568320 5.797367 4.631540 46 H 6.363205 7.338816 7.212735 6.061531 4.841834 47 H 6.749460 7.894719 8.044381 7.084369 5.783820 48 H 7.780933 8.868507 8.852835 7.736655 6.467106 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140933 5.140088 5.716504 6.264081 6.259487 33 H 3.391232 4.303555 4.732818 4.444689 3.555401 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876511 4.949466 4.038497 36 H 7.235028 8.256943 9.529094 9.938333 9.113070 37 H 8.325907 9.154333 10.513645 11.135360 10.472037 38 H 10.034672 10.647029 12.029431 12.830506 12.335105 39 H 8.102660 8.174855 9.471868 10.586610 10.537723 40 H 5.847109 6.099539 7.447745 8.446296 8.271491 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175523 5.236267 4.262829 45 H 3.443815 4.433349 5.668926 6.124805 5.451843 46 H 3.360047 3.611986 4.716923 5.485411 5.324403 47 H 3.996066 4.611344 5.522891 5.913115 5.448202 48 H 2.664160 3.039035 3.795499 4.215042 3.950004 31 32 33 34 35 31 C 0.000000 32 H 5.720897 0.000000 33 H 2.930162 4.152623 0.000000 34 H 4.416303 5.385357 5.244207 0.000000 35 H 2.803854 7.005376 4.399697 3.489751 0.000000 36 H 7.763250 9.346572 8.018271 5.252163 5.199631 37 H 9.097922 9.409946 9.050662 5.697544 6.828507 38 H 10.983883 10.346211 10.833138 7.058332 8.936543 39 H 9.378731 8.349606 9.753908 4.965056 8.038298 40 H 7.068437 7.169768 7.725649 2.692914 5.585120 41 H 3.358287 5.065706 5.002567 3.154104 4.414043 42 H 3.376724 6.948032 5.218418 6.904251 5.946840 43 H 2.129348 6.938476 3.783370 6.532513 4.530010 44 H 2.971433 5.153166 2.542281 3.533469 2.451453 45 H 4.131067 4.681274 3.705979 2.394655 3.255368 46 H 4.353232 7.438345 6.390456 2.554062 3.054014 47 H 4.500982 8.580165 6.691441 3.838820 2.508829 48 H 3.199626 7.596593 5.773602 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303707 4.943407 4.291270 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845199 10.139095 7.350629 5.424779 42 H 10.993529 12.213379 13.901203 11.568683 9.467829 43 H 9.609602 11.098061 13.062256 11.487135 9.183543 44 H 5.522793 6.718525 8.684795 7.984330 5.778365 45 H 4.826124 5.501561 7.205779 6.319638 4.273389 46 H 5.800380 6.802818 8.359038 6.286922 3.970214 47 H 5.429796 6.937248 8.818646 7.498729 5.131867 48 H 6.718275 8.072714 9.857313 7.990376 5.624821 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245734 4.714976 0.000000 45 H 4.478128 7.181691 6.118547 1.767179 0.000000 46 H 3.372017 6.437119 6.187966 4.651476 4.331315 47 H 4.720724 6.816603 6.074783 4.767086 4.906084 48 H 3.316142 5.104185 4.705445 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973681769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575175619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000022 -0.000025 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1338 257. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000041 0.000005399 0.000002087 2 9 0.000002738 0.000004130 0.000002026 3 9 -0.000002643 -0.000002172 -0.000001085 4 8 -0.000000891 -0.000001273 -0.000000575 5 7 0.000004234 -0.000001364 0.000000434 6 7 0.000004548 -0.000003586 -0.000000877 7 7 0.000007190 -0.000003010 -0.000000119 8 7 -0.000001350 0.000001091 0.000000335 9 7 -0.000003521 -0.000007254 -0.000003210 10 6 0.000005866 -0.000004299 -0.000000873 11 6 0.000006307 -0.000000844 0.000000147 12 6 0.000002978 0.000000628 0.000000624 13 6 0.000000230 0.000000845 0.000000465 14 6 -0.000000992 0.000003063 0.000000954 15 6 -0.000003850 0.000003218 0.000000699 16 6 -0.000000955 0.000003072 0.000001079 17 6 -0.000000179 0.000003861 0.000001453 18 6 -0.000001126 0.000001572 0.000000370 19 6 -0.000003201 -0.000005730 -0.000002553 20 6 -0.000001610 -0.000000277 -0.000000347 21 6 -0.000000855 -0.000000117 -0.000000174 22 6 -0.000001414 -0.000001869 -0.000000862 23 6 -0.000002623 -0.000003868 -0.000001832 24 6 -0.000003389 -0.000004068 -0.000002062 25 6 -0.000002832 -0.000002313 -0.000001215 26 6 0.000000183 0.000000801 0.000000399 27 6 -0.000001092 -0.000000789 -0.000000530 28 6 -0.000001225 -0.000000557 -0.000000604 29 6 0.000000037 0.000001004 0.000000509 30 6 0.000001405 0.000002679 0.000001150 31 6 0.000001404 0.000002629 0.000001034 32 1 0.000006250 -0.000006414 -0.000001557 33 1 0.000006527 0.000000902 0.000001176 34 1 -0.000001301 -0.000001115 -0.000000638 35 1 -0.000000102 0.000004587 0.000001696 36 1 0.000000080 0.000004555 0.000001726 37 1 0.000000096 0.000001427 0.000000549 38 1 -0.000000816 -0.000001744 -0.000000780 39 1 -0.000004274 -0.000005653 -0.000002684 40 1 -0.000003392 -0.000002453 -0.000001359 41 1 -0.000002137 -0.000002115 -0.000001030 42 1 -0.000000083 0.000001106 0.000000447 43 1 0.000002370 0.000004060 0.000001858 44 1 0.000003927 0.000002271 0.000001392 45 1 0.000002988 -0.000000006 0.000000377 46 1 -0.000004803 0.000001727 0.000000015 47 1 -0.000004747 0.000004870 0.000001222 48 1 -0.000003994 0.000003392 0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007254 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000052 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= 5.91D-12 DEPred=-4.43D-11 R=-1.34D-01 Trust test=-1.34D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.58428129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52321 0.47679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 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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 0.000028 0.000004 NO Predicted change in Energy=-2.782017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902437 8.102883 6.706426 2 9 0 -1.699281 11.030189 3.033310 3 9 0 2.320445 9.171562 -0.074981 4 8 0 1.177587 8.315610 4.491149 5 7 0 1.079828 11.286293 4.981161 6 7 0 2.364992 11.070293 5.328388 7 7 0 2.159979 13.023993 4.212445 8 7 0 -0.480229 7.326217 6.511740 9 7 0 3.576362 4.014582 12.029176 10 6 0 2.968588 12.139611 4.846975 11 6 0 0.978605 12.447412 4.314600 12 6 0 0.046879 10.313647 5.240527 13 6 0 0.063547 9.133607 4.239016 14 6 0 -1.257825 8.318816 4.395546 15 6 0 -1.261712 7.089065 3.486861 16 6 0 -1.427503 7.895021 5.824002 17 6 0 -2.170439 7.374852 8.072036 18 6 0 -0.877057 7.027932 7.795432 19 6 0 2.820368 4.524938 11.313514 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208775 6.272150 10.078873 22 6 0 0.686826 5.661141 10.934427 23 6 0 1.889664 5.153221 10.432862 24 6 0 2.180747 5.263806 9.070532 25 6 0 1.275245 5.874553 8.223246 26 6 0 0.192238 9.629927 2.811446 27 6 0 1.221025 9.172605 1.994434 28 6 0 1.316981 9.629085 0.693066 29 6 0 0.422671 10.534033 0.153054 30 6 0 -0.605853 11.000345 0.960010 31 6 0 -0.699051 10.542216 2.258821 32 1 0 4.029059 12.289113 4.964821 33 1 0 0.039474 12.822855 3.943740 34 1 0 0.993771 7.855474 5.327943 35 1 0 -2.085064 8.974368 4.124945 36 1 0 -2.727315 7.232099 8.981713 37 1 0 -1.126478 6.675072 10.482843 38 1 0 0.465406 5.580128 11.988535 39 1 0 3.109658 4.870346 8.684123 40 1 0 1.494066 5.954974 7.169061 41 1 0 1.937971 8.466345 2.381134 42 1 0 0.532959 10.865632 -0.868449 43 1 0 -1.330832 11.713243 0.596392 44 1 0 -0.907602 10.831385 5.208783 45 1 0 0.198761 9.920690 6.242959 46 1 0 -0.410910 6.452188 3.721438 47 1 0 -2.176934 6.517086 3.627399 48 1 0 -1.196971 7.386879 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647505 4.215518 4.784173 0.000000 5 N 5.382292 3.403404 5.619233 3.012411 0.000000 6 N 6.200832 4.667687 5.727439 3.114350 1.348655 7 N 7.487678 4.501056 5.766194 4.817846 2.185693 8 N 2.551119 5.225415 7.391478 2.794644 4.523123 9 N 9.328490 12.568880 13.216746 9.004156 10.430004 10 C 7.363537 5.129250 5.784034 4.237603 2.076915 11 C 6.297480 3.289575 5.639162 4.140356 1.342665 12 C 3.966712 2.904189 5.893054 2.414999 1.442322 13 C 3.993440 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753053 3.991194 5.464006 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300908 17 C 1.711941 6.242774 9.474708 4.991699 5.951228 18 C 2.538429 6.274704 8.761424 4.098531 5.466549 19 C 8.171747 11.458939 12.310111 7.975750 9.425714 20 C 3.975516 7.546840 9.489558 4.772254 6.241997 21 C 4.688369 8.631367 10.858374 6.109041 7.265590 22 C 6.059778 9.846209 11.670425 6.985907 8.199888 23 C 6.749153 10.108048 11.258215 6.768435 8.245693 24 C 6.283957 9.206184 9.946380 5.593799 7.362426 25 C 4.971844 7.897076 8.990176 4.460588 6.311595 26 C 5.203820 2.363852 3.615359 2.349414 2.870370 27 C 6.352174 3.613595 2.343332 2.640059 3.661713 28 C 7.502885 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930351 30 C 6.833073 2.344152 3.602620 4.780941 4.369547 31 C 5.530501 1.355880 4.054957 3.669173 3.336044 32 H 8.282714 6.174910 6.167503 4.913653 3.115106 33 H 6.210105 2.658159 5.889388 4.680835 2.125935 34 H 4.140274 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089891 3.348575 4.011812 36 H 2.442512 7.132028 10.548227 6.048753 6.850930 37 H 4.410669 8.648160 11.383381 6.625743 7.509970 38 H 6.753321 10.704442 12.722735 8.012544 9.057656 39 H 7.106749 9.643716 9.790057 5.760537 7.680919 40 H 4.914956 7.284209 7.969033 3.583850 5.777669 41 H 6.501524 4.497581 2.583818 2.247903 3.930477 42 H 8.764329 4.498188 2.587387 5.970213 5.890157 43 H 7.268917 2.557516 4.499190 5.745015 5.021928 44 H 3.696894 2.323566 6.410417 3.345464 2.051494 45 H 3.624452 3.890424 6.706646 2.569673 2.057495 46 H 4.224057 4.805362 5.409999 2.566733 5.213230 47 H 3.538575 4.577028 6.401584 3.903019 5.931652 48 H 4.648401 3.725025 4.678877 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687459 0.000000 9 N 9.805664 12.011533 7.606902 0.000000 10 C 1.318912 1.355953 6.150979 10.861377 0.000000 11 C 2.201430 1.318532 5.760404 11.720736 2.082834 12 C 2.440058 3.587216 3.289158 9.910662 3.467768 13 C 3.199083 4.419370 2.954255 9.961470 4.224327 14 C 4.643880 5.818385 2.463369 10.008402 5.715315 15 C 5.691607 6.888964 3.133186 10.287398 6.727063 16 C 4.971016 6.463242 1.301480 8.865701 6.188436 17 C 6.461736 8.097022 2.300805 7.744424 7.714503 18 C 5.739152 7.616701 1.376340 6.843815 7.043554 19 C 8.880922 11.094829 6.465148 1.159381 9.991063 20 C 6.218568 8.288064 2.455724 5.377841 7.513920 21 C 7.225895 9.252749 3.729502 4.819497 8.479121 22 C 7.968868 10.078037 4.867716 3.501293 9.177914 23 C 7.829006 10.035722 5.070849 2.586439 9.009765 24 C 6.910346 9.155432 4.228682 3.501696 8.107763 25 C 6.046773 8.245227 2.849258 4.820761 7.315570 26 C 3.623605 4.165872 4.410381 11.311541 4.260283 27 C 4.003139 4.542509 5.168119 11.526008 4.471475 28 C 4.966047 4.962064 6.510770 12.850480 5.126940 29 C 5.553761 5.069200 7.179011 13.910115 5.576062 30 C 5.283326 4.724755 6.658581 13.741115 5.402134 31 C 4.369149 4.260271 5.336464 12.503960 4.764639 32 H 2.094474 2.144663 6.881640 10.889349 1.077422 33 H 3.224400 2.146904 6.089149 12.468742 3.140440 34 H 3.495041 5.414607 1.963202 8.144247 4.741842 35 H 5.064008 5.867496 3.314919 10.914582 6.006621 36 H 7.349157 8.954194 3.340512 7.705569 8.580387 37 H 7.620810 9.509337 4.075695 5.620148 8.854025 38 H 8.837868 10.897261 5.825662 3.482906 10.014721 39 H 7.089065 9.347715 4.861877 3.484181 8.221060 40 H 5.505732 7.691297 2.492031 5.632210 6.768755 41 H 3.955907 4.916822 4.920313 10.751150 4.542623 42 H 6.465216 5.755101 8.247496 14.918040 6.342032 43 H 6.038566 5.194195 7.413559 14.630738 6.060879 44 H 3.283482 3.900035 3.763847 10.634496 4.106971 45 H 2.617363 4.195219 2.695284 8.931439 3.813703 46 H 5.622706 7.073838 2.924811 9.531987 6.710785 47 H 6.652379 7.841615 3.442807 10.485837 7.718585 48 H 5.881076 6.795665 4.132936 11.228239 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477758 17 C 7.054479 4.644401 4.772416 3.903910 4.683086 18 C 6.703017 4.263463 4.238714 3.656582 4.326139 19 C 10.730447 8.836434 8.881914 8.881635 9.192096 20 C 7.544263 5.242704 5.250234 4.912800 5.438262 21 C 8.530567 6.309410 6.508919 6.131032 6.725374 22 C 9.484763 7.380776 7.568027 7.321330 7.829560 23 C 9.563911 7.548920 7.585638 7.508453 7.869282 24 C 8.698749 6.687542 6.542281 6.558380 6.808780 25 C 7.652972 5.487354 5.288074 5.200207 5.508587 26 C 3.288779 2.527655 1.516856 2.516161 3.004353 27 C 4.020733 3.635617 2.525752 3.555135 3.568258 28 C 4.601410 4.770869 3.793463 4.696253 4.572380 29 C 4.613951 5.106092 4.334196 5.072474 5.081262 30 C 3.982183 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119501 6.636149 7.564201 33 H 1.077247 2.824506 3.701124 4.708873 5.897303 34 H 4.702445 2.635690 1.919557 2.480671 3.010676 35 H 4.635091 2.753792 2.157521 1.089632 2.153933 36 H 7.919298 5.584672 5.822183 4.936931 5.688748 37 H 8.706234 6.488287 6.815125 6.306689 7.009525 38 H 10.310783 8.253301 8.534855 8.253691 8.805583 39 H 9.002559 7.132216 6.871184 7.025579 7.144448 40 H 7.110936 4.981127 4.553598 4.566513 4.736991 41 H 4.528528 3.894212 2.722211 3.780573 3.654793 42 H 5.437336 6.153093 5.413544 6.115784 6.037552 43 H 4.438195 5.042316 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183122 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212738 46 H 6.182662 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818007 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192045 5.723101 10.259295 6.735350 27 C 4.828303 7.188268 6.530937 10.535841 7.363986 28 C 6.071711 8.467165 7.875494 11.878822 8.740172 29 C 6.522820 8.911506 8.508112 12.900157 9.518452 30 C 5.828942 8.134682 7.910538 12.683254 9.047373 31 C 4.499867 6.781641 6.560178 11.427222 7.714894 32 H 7.058350 8.499326 7.730612 10.101943 8.036084 33 H 5.474573 7.183821 7.018311 11.441257 8.011376 34 H 2.471883 4.215836 3.205203 7.089146 3.804142 35 H 2.117586 4.259727 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580455 2.144324 41 H 4.848316 7.103292 6.269612 9.803097 6.921676 42 H 7.580029 9.971268 9.580131 13.922530 10.586925 43 H 6.474262 8.683999 8.601408 13.555843 9.809055 44 H 3.044835 4.662681 4.599776 9.536077 5.744264 45 H 2.631272 3.929366 3.454794 7.854774 4.314314 46 H 2.745179 4.782778 4.140797 8.473197 5.014648 47 H 2.699151 4.526655 4.395809 9.381792 5.560733 48 H 3.427843 5.713707 5.375101 10.150646 6.475175 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015671 9.054210 9.000452 7.886275 6.675576 27 C 8.707187 9.619731 9.370677 8.140696 7.048275 28 C 10.084162 11.001235 10.734289 9.485973 8.414384 29 C 10.820548 11.834394 11.695284 10.506547 9.357651 30 C 10.279453 11.387147 11.408391 10.317635 9.086631 31 C 8.923399 10.050458 10.127076 9.085937 7.826831 32 H 8.961954 9.525584 9.241074 8.344343 7.703727 33 H 8.978487 10.028904 10.215439 9.381272 8.253496 34 H 5.150181 6.028431 5.845084 4.704533 3.519383 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287230 9.088089 8.706862 7.420461 6.425485 42 H 11.895129 12.900321 12.735459 11.527315 10.398114 43 H 10.990084 12.147998 12.254045 11.213272 9.952429 44 H 6.707664 7.877603 8.207146 7.446404 6.198547 45 H 5.309629 6.355457 6.568348 5.797413 4.631584 46 H 6.363195 7.338801 7.212709 6.061497 4.841803 47 H 6.749455 7.894708 8.044356 7.084334 5.783787 48 H 7.780926 8.868496 8.852816 7.736630 6.467084 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140962 5.140124 5.716556 6.264139 6.259540 33 H 3.391197 4.303508 4.732767 4.444643 3.555367 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938096 4.876511 4.949466 4.038497 36 H 7.235023 8.256937 9.529089 9.938330 9.113067 37 H 8.325894 9.154317 10.513630 11.135348 10.472029 38 H 10.034663 10.647014 12.029416 12.830496 12.335101 39 H 8.102673 8.174859 9.471869 10.586614 10.537735 40 H 5.847124 6.099546 7.447749 8.446303 8.271502 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360045 3.611983 4.716919 5.485406 5.324399 47 H 3.996065 4.611343 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720936 0.000000 33 H 2.930134 4.152623 0.000000 34 H 4.416303 5.385349 5.244194 0.000000 35 H 2.803854 7.005386 4.399699 3.489749 0.000000 36 H 7.763247 9.346518 8.018282 5.252153 5.199633 37 H 9.097914 9.409867 9.050665 5.697526 6.828508 38 H 10.983880 10.346143 10.833155 7.058319 8.936544 39 H 9.378747 8.349648 9.753957 4.965070 8.038299 40 H 7.068452 7.169811 7.725693 2.692938 5.585119 41 H 3.358287 5.065732 5.002520 3.154102 4.414043 42 H 3.376724 6.948097 5.218372 6.904250 5.946840 43 H 2.129348 6.938532 3.783347 6.532513 4.530010 44 H 2.971428 5.153165 2.542290 3.533477 2.451455 45 H 4.131068 4.681267 3.705988 2.394663 3.255359 46 H 4.353229 7.438349 6.390435 2.554056 3.054014 47 H 4.500980 8.580171 6.691432 3.838814 2.508830 48 H 3.199623 7.596613 5.773579 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264144 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176546 8.845179 10.139075 7.350628 5.424784 42 H 10.993527 12.213367 13.901192 11.568685 9.467833 43 H 9.609600 11.098056 13.062255 11.487149 9.183556 44 H 5.522790 6.718523 8.684808 7.984382 5.778415 45 H 4.826096 5.501536 7.205777 6.319698 4.273451 46 H 5.800387 6.802817 8.359026 6.286882 3.970172 47 H 5.429810 6.937256 8.818641 7.498684 5.131820 48 H 6.718283 8.072715 9.857306 7.990344 5.624791 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372015 6.437114 6.187962 4.651479 4.331313 47 H 4.720724 6.816599 6.074779 4.767090 4.906077 48 H 3.316142 5.104180 4.705441 4.427652 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972177139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573671021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000013 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000232 0.000005356 0.000002001 2 9 0.000002874 0.000004120 0.000001891 3 9 -0.000002503 -0.000002228 -0.000001227 4 8 -0.000001060 -0.000001248 -0.000000565 5 7 0.000004780 -0.000001023 0.000000114 6 7 0.000004068 -0.000003537 -0.000000915 7 7 0.000007000 -0.000002645 -0.000000258 8 7 -0.000001438 0.000001323 -0.000000007 9 7 -0.000003580 -0.000007206 -0.000003214 10 6 0.000006130 -0.000004747 -0.000000792 11 6 0.000005940 -0.000001216 0.000000658 12 6 0.000003086 0.000000693 0.000000605 13 6 0.000000212 0.000000795 0.000000191 14 6 -0.000001095 0.000003062 0.000001122 15 6 -0.000003835 0.000003287 0.000000745 16 6 -0.000000921 0.000003030 0.000000983 17 6 -0.000000462 0.000003851 0.000001412 18 6 -0.000001081 0.000001551 0.000000562 19 6 -0.000003239 -0.000005678 -0.000002675 20 6 -0.000001558 -0.000000317 -0.000000277 21 6 -0.000000899 -0.000000156 -0.000000035 22 6 -0.000001282 -0.000001958 -0.000000944 23 6 -0.000002598 -0.000003894 -0.000001831 24 6 -0.000003337 -0.000004092 -0.000001826 25 6 -0.000002696 -0.000002341 -0.000001251 26 6 0.000000224 0.000000874 0.000000242 27 6 -0.000001329 -0.000000708 -0.000000276 28 6 -0.000001146 -0.000000721 -0.000000318 29 6 -0.000000028 0.000001138 0.000000330 30 6 0.000001262 0.000002740 0.000001316 31 6 0.000001493 0.000002446 0.000001269 32 1 0.000006376 -0.000006353 -0.000001607 33 1 0.000006622 0.000000901 0.000001225 34 1 -0.000001219 -0.000001128 -0.000000613 35 1 -0.000000054 0.000004523 0.000001729 36 1 0.000000059 0.000004549 0.000001784 37 1 0.000000062 0.000001398 0.000000532 38 1 -0.000000850 -0.000001755 -0.000000795 39 1 -0.000004305 -0.000005594 -0.000002692 40 1 -0.000003386 -0.000002408 -0.000001403 41 1 -0.000002162 -0.000002096 -0.000001113 42 1 -0.000000075 0.000001134 0.000000362 43 1 0.000002386 0.000004073 0.000001832 44 1 0.000003939 0.000002210 0.000001375 45 1 0.000002968 0.000000064 0.000000382 46 1 -0.000004818 0.000001714 0.000000001 47 1 -0.000004747 0.000004837 0.000001197 48 1 -0.000004009 0.000003382 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007206 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000068 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= -2.27D-11 DEPred=-2.78D-11 R= 8.17D-01 Trust test= 8.17D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.57447448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49422 0.50578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00094 D98 -3.13371 -0.00000 -0.00000 0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 -0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 -0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 -0.00000 0.00000 -0.00000 3.13845 D105 0.02873 0.00000 -0.00000 0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 -0.00000 0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 -0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.937705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902444 8.102868 6.706420 2 9 0 -1.699274 11.030196 3.033320 3 9 0 2.320434 9.171559 -0.074988 4 8 0 1.177585 8.315600 4.491142 5 7 0 1.079837 11.286285 4.981158 6 7 0 2.365005 11.070278 5.328367 7 7 0 2.159985 13.023989 4.212444 8 7 0 -0.480229 7.326220 6.511740 9 7 0 3.576365 4.014605 12.029188 10 6 0 2.968599 12.139598 4.846956 11 6 0 0.978610 12.447411 4.314609 12 6 0 0.046889 10.313641 5.240529 13 6 0 0.063548 9.133603 4.239015 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261721 7.089068 3.486858 16 6 0 -1.427504 7.895019 5.824001 17 6 0 -2.170446 7.374837 8.072031 18 6 0 -0.877060 7.027927 7.795430 19 6 0 2.820370 4.524956 11.313523 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208788 6.272131 10.078870 22 6 0 0.686814 5.661128 10.934427 23 6 0 1.889665 5.153233 10.432869 24 6 0 2.180759 5.263835 9.070542 25 6 0 1.275256 5.874576 8.223253 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221020 9.172602 1.994430 28 6 0 1.316975 9.629085 0.693063 29 6 0 0.422668 10.534040 0.153056 30 6 0 -0.605852 11.000354 0.960017 31 6 0 -0.699048 10.542222 2.258827 32 1 0 4.029073 12.289095 4.964789 33 1 0 0.039476 12.822861 3.943765 34 1 0 0.993771 7.855466 5.327938 35 1 0 -2.085063 8.974373 4.124948 36 1 0 -2.727324 7.232078 8.981705 37 1 0 -1.126502 6.675035 10.482835 38 1 0 0.465385 5.580101 11.988532 39 1 0 3.109680 4.870393 8.684139 40 1 0 1.494086 5.955010 7.169072 41 1 0 1.937964 8.466337 2.381126 42 1 0 0.532955 10.865642 -0.868445 43 1 0 -1.330828 11.713257 0.596403 44 1 0 -0.907591 10.831380 5.208792 45 1 0 0.198775 9.920680 6.242960 46 1 0 -0.410922 6.452187 3.721431 47 1 0 -2.176945 6.517093 3.627397 48 1 0 -1.196981 7.386885 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848559 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647509 4.215518 4.784174 0.000000 5 N 5.382307 3.403397 5.619231 3.012414 0.000000 6 N 6.200853 4.667677 5.727422 3.114348 1.348655 7 N 7.487692 4.501046 5.766197 4.817853 2.185693 8 N 2.551119 5.225411 7.391481 2.794644 4.523119 9 N 9.328490 12.568871 13.216755 9.004157 10.429991 10 C 7.363555 5.129238 5.784021 4.237605 2.076915 11 C 6.297491 3.289569 5.639172 4.140364 1.342665 12 C 3.966726 2.904188 5.893054 2.414999 1.442322 13 C 3.993446 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753044 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956330 4.300910 17 C 1.711941 6.242776 9.474710 4.991704 5.951240 18 C 2.538429 6.274702 8.761427 4.098534 5.466552 19 C 8.171747 11.458930 12.310120 7.975751 9.425702 20 C 3.975516 7.546836 9.489562 4.772257 6.241995 21 C 4.688368 8.631367 10.858383 6.109050 7.265601 22 C 6.059778 9.846207 11.670435 6.985914 8.199894 23 C 6.749153 10.108041 11.258222 6.768437 8.245683 24 C 6.283958 9.206173 9.946383 5.593794 7.362404 25 C 4.971845 7.897066 8.990178 4.460582 6.311573 26 C 5.203824 2.363852 3.615359 2.349413 2.870367 27 C 6.352175 3.613594 2.343332 2.640059 3.661712 28 C 7.502886 4.066654 1.343935 4.021204 4.603294 29 C 7.740384 3.611749 2.347312 4.930554 4.930346 30 C 6.833075 2.344152 3.602621 4.780941 4.369540 31 C 5.530505 1.355880 4.054957 3.669173 3.336039 32 H 8.282735 6.174897 6.167482 4.913653 3.115106 33 H 6.210112 2.658159 5.889410 4.680845 2.125935 34 H 4.140279 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442512 7.132031 10.548229 6.048759 6.850945 37 H 4.410668 8.648166 11.383393 6.625757 7.509994 38 H 6.753320 10.704443 12.722747 8.012554 9.057669 39 H 7.106750 9.643701 9.790058 5.760526 7.680885 40 H 4.914958 7.284195 7.969030 3.583834 5.777634 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890152 43 H 7.268920 2.557516 4.499190 5.745015 5.021921 44 H 3.696905 2.323567 6.410420 3.345464 2.051494 45 H 3.624472 3.890424 6.706644 2.569672 2.057496 46 H 4.224049 4.805363 5.409999 2.566732 5.213231 47 H 3.538561 4.577029 6.401583 3.903018 5.931652 48 H 4.648393 3.725026 4.678876 3.271171 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687456 0.000000 9 N 9.805657 12.011520 7.606903 0.000000 10 C 1.318912 1.355953 6.150979 10.861370 0.000000 11 C 2.201429 1.318532 5.760399 11.720720 2.082834 12 C 2.440057 3.587216 3.289151 9.910648 3.467768 13 C 3.199078 4.419372 2.954253 9.961466 4.224324 14 C 4.643878 5.818384 2.463369 10.008404 5.715314 15 C 5.691602 6.888964 3.133191 10.287410 6.727060 16 C 4.971021 6.463244 1.301480 8.865702 6.188440 17 C 6.461756 8.097034 2.300805 7.744424 7.714522 18 C 5.739163 7.616705 1.376340 6.843816 7.043563 19 C 8.880917 11.094818 6.465149 1.159381 9.991058 20 C 6.218574 8.288063 2.455724 5.377841 7.513925 21 C 7.225919 9.252762 3.729503 4.819497 8.479144 22 C 7.968885 10.078045 4.867718 3.501292 9.177931 23 C 7.829005 10.035714 5.070850 2.586439 9.009763 24 C 6.910325 9.155410 4.228682 3.501696 8.107743 25 C 6.046754 8.245207 2.849258 4.820761 7.315552 26 C 3.623593 4.165871 4.410381 11.311540 4.260274 27 C 4.003125 4.542512 5.168120 11.526012 4.471465 28 C 4.966030 4.962064 6.510771 12.850485 5.126926 29 C 5.553743 5.069196 7.179011 13.910116 5.576045 30 C 5.283310 4.724747 6.658580 13.741113 5.402117 31 C 4.369135 4.260265 5.336462 12.503955 4.764626 32 H 2.094475 2.144663 6.881642 10.889346 1.077422 33 H 3.224400 2.146904 6.089142 12.468722 3.140440 34 H 3.495039 5.414610 1.963203 8.144248 4.741843 35 H 5.064005 5.867493 3.314918 10.914581 6.006617 36 H 7.349182 8.954209 3.340512 7.705569 8.580411 37 H 7.620848 9.509365 4.075697 5.620147 8.854064 38 H 8.837895 10.897278 5.825664 3.482905 10.014748 39 H 7.089028 9.347679 4.861877 3.484182 8.221023 40 H 5.505693 7.691263 2.492031 5.632210 6.768718 41 H 3.955895 4.916829 4.920315 10.751157 4.542618 42 H 6.465197 5.755096 8.247496 14.918043 6.342014 43 H 6.038550 5.194183 7.413557 14.630733 6.060861 44 H 3.283482 3.900034 3.763836 10.634477 4.106971 45 H 2.617366 4.195218 2.695277 8.931421 3.813705 46 H 5.622702 7.073841 2.924818 9.532003 6.710783 47 H 6.652376 7.841615 3.442814 10.485853 7.718582 48 H 5.881067 6.795665 4.132941 11.228251 6.762008 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054486 4.644410 4.772420 3.903910 4.683082 18 C 6.703017 4.263463 4.238715 3.656582 4.326141 19 C 10.730432 8.836420 8.881912 8.881637 9.192107 20 C 7.544258 5.242698 5.250234 4.912801 5.438268 21 C 8.530574 6.309414 6.508924 6.131034 6.725376 22 C 9.484765 7.380776 7.568030 7.321332 7.829565 23 C 9.563898 7.548909 7.585636 7.508455 7.869293 24 C 8.698725 6.687521 6.542273 6.558382 6.808794 25 C 7.652950 5.487333 5.288066 5.200208 5.508601 26 C 3.288784 2.527655 1.516856 2.516161 3.004353 27 C 4.020742 3.635617 2.525752 3.555135 3.568257 28 C 4.601419 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106091 4.334196 5.072474 5.081262 30 C 3.982183 4.384111 3.832060 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119498 6.636147 7.564196 33 H 1.077247 2.824506 3.701131 4.708876 5.897310 34 H 4.702448 2.635687 1.919557 2.480673 3.010679 35 H 4.635090 2.753794 2.157521 1.089632 2.153933 36 H 7.919307 5.584683 5.822188 4.936930 5.688742 37 H 8.706252 6.488303 6.815135 6.306692 7.009523 38 H 10.310792 8.253307 8.534861 8.253694 8.805586 39 H 9.002524 7.132186 6.871172 7.025580 7.144467 40 H 7.110903 4.981096 4.553583 4.566514 4.737010 41 H 4.528540 3.894212 2.722211 3.780572 3.654791 42 H 5.437339 6.153092 5.413544 6.115784 6.037552 43 H 4.438191 5.042315 4.676272 5.095197 5.453680 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182667 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140473 3.761185 2.479055 3.709261 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828303 7.188270 6.530939 10.535845 7.363989 28 C 6.071712 8.467167 7.875496 11.878826 8.740175 29 C 6.522820 8.911507 8.508114 12.900158 9.518454 30 C 5.828942 8.134683 7.910538 12.683252 9.047372 31 C 4.499867 6.781643 6.560178 11.427218 7.714893 32 H 7.058355 8.499348 7.730625 10.101943 8.036094 33 H 5.474572 7.183822 7.018306 11.441238 8.011366 34 H 2.471885 4.215842 3.205206 7.089147 3.804144 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667712 3.397195 40 H 3.756134 4.032374 2.676903 4.580454 2.144324 41 H 4.848316 7.103295 6.269615 9.803104 6.921680 42 H 7.580029 9.971269 9.580132 13.922533 10.586926 43 H 6.474262 8.684000 8.601408 13.555839 9.809053 44 H 3.044833 4.662685 4.599770 9.536059 5.744253 45 H 2.631276 3.929380 3.454795 7.854757 4.314307 46 H 2.745179 4.782774 4.140800 8.473212 5.014656 47 H 2.699150 4.526647 4.395811 9.381807 5.560740 48 H 3.427842 5.713703 5.375103 10.150657 6.475180 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015676 9.054214 9.000452 7.886270 6.675571 27 C 8.707195 9.619738 9.370681 8.140695 7.048273 28 C 10.084169 11.001242 10.734293 9.485973 8.414383 29 C 10.820553 11.834399 11.695286 10.506545 9.357648 30 C 10.279457 11.387150 11.408390 10.317629 9.086626 31 C 8.923402 10.050459 10.127073 9.085930 7.826824 32 H 8.961983 9.525608 9.241076 8.344324 7.703710 33 H 8.978485 10.028899 10.215422 9.381247 8.253474 34 H 5.150190 6.028438 5.845085 4.704528 3.519377 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287240 9.088098 8.706868 7.420462 6.425485 42 H 11.895135 12.900327 12.735462 11.527314 10.398112 43 H 10.990086 12.147999 12.254042 11.213265 9.952422 44 H 6.707662 7.877597 8.207130 7.446380 6.198524 45 H 5.309635 6.355457 6.568333 5.797386 4.631558 46 H 6.363199 7.338808 7.212723 6.061516 4.841821 47 H 6.749455 7.894712 8.044369 7.084354 5.783806 48 H 7.780929 8.868502 8.852826 7.736644 6.467097 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140950 5.140109 5.716535 6.264116 6.259519 33 H 3.391211 4.303527 4.732788 4.444662 3.555381 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235027 8.256940 9.529092 9.938332 9.113069 37 H 8.325904 9.154328 10.513641 11.135357 10.472036 38 H 10.034670 10.647023 12.029426 12.830503 12.335106 39 H 8.102663 8.174854 9.471866 10.586609 10.537726 40 H 5.847112 6.099539 7.447744 8.446296 8.271493 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324400 47 H 3.996065 4.611342 5.522888 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720920 0.000000 33 H 2.930145 4.152623 0.000000 34 H 4.416303 5.385350 5.244199 0.000000 35 H 2.803854 7.005382 4.399699 3.489750 0.000000 36 H 7.763250 9.346546 8.018283 5.252159 5.199632 37 H 9.097921 9.409912 9.050674 5.697538 6.828508 38 H 10.983884 10.346179 10.833154 7.058328 8.936544 39 H 9.378736 8.349610 9.753924 4.965060 8.038298 40 H 7.068441 7.169773 7.725663 2.692921 5.585119 41 H 3.358287 5.065721 5.002540 3.154103 4.414042 42 H 3.376724 6.948071 5.218391 6.904250 5.946839 43 H 2.129348 6.938510 3.783357 6.532513 4.530009 44 H 2.971430 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705984 2.394659 3.255363 46 H 4.353230 7.438345 6.390444 2.554059 3.054014 47 H 4.500980 8.580168 6.691436 3.838817 2.508830 48 H 3.199624 7.596604 5.773589 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264138 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768317 4.285667 4.942264 2.466165 0.000000 41 H 8.176549 8.845191 10.139087 7.350626 5.424778 42 H 10.993528 12.213376 13.901200 11.568681 9.467828 43 H 9.609602 11.098062 13.062258 11.487139 9.183546 44 H 5.522796 6.718531 8.684807 7.984352 5.778385 45 H 4.826113 5.501556 7.205783 6.319662 4.273412 46 H 5.800382 6.802816 8.359031 6.286905 3.970197 47 H 5.429801 6.937248 8.818641 7.498711 5.131848 48 H 6.718278 8.072714 9.857309 7.990362 5.624809 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372014 6.437115 6.187963 4.651479 4.331314 47 H 4.720722 6.816600 6.074781 4.767090 4.906080 48 H 3.316141 5.104181 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972998982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574492848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000003 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2576 2511. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3462 23. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000045 0.000005424 0.000002077 2 9 0.000002751 0.000004154 0.000001961 3 9 -0.000002568 -0.000002202 -0.000001143 4 8 -0.000000999 -0.000001255 -0.000000592 5 7 0.000004442 -0.000001299 0.000000207 6 7 0.000004495 -0.000003535 -0.000000706 7 7 0.000007131 -0.000003014 -0.000000085 8 7 -0.000001368 0.000001117 0.000000382 9 7 -0.000003528 -0.000007256 -0.000003173 10 6 0.000005897 -0.000004404 -0.000001009 11 6 0.000006247 -0.000000750 0.000000373 12 6 0.000003021 0.000000517 0.000000603 13 6 0.000000290 0.000000765 0.000000358 14 6 -0.000001055 0.000003056 0.000000972 15 6 -0.000003849 0.000003259 0.000000721 16 6 -0.000000894 0.000003020 0.000001032 17 6 -0.000000203 0.000003792 0.000001409 18 6 -0.000001092 0.000001606 0.000000416 19 6 -0.000003194 -0.000005698 -0.000002633 20 6 -0.000001625 -0.000000268 -0.000000346 21 6 -0.000000879 -0.000000106 -0.000000188 22 6 -0.000001387 -0.000001892 -0.000000885 23 6 -0.000002615 -0.000003905 -0.000001778 24 6 -0.000003337 -0.000004094 -0.000002005 25 6 -0.000002859 -0.000002285 -0.000001242 26 6 0.000000145 0.000000868 0.000000396 27 6 -0.000001110 -0.000000775 -0.000000496 28 6 -0.000001249 -0.000000574 -0.000000473 29 6 0.000000005 0.000001055 0.000000456 30 6 0.000001396 0.000002681 0.000001171 31 6 0.000001437 0.000002593 0.000001076 32 1 0.000006257 -0.000006404 -0.000001571 33 1 0.000006520 0.000000872 0.000001179 34 1 -0.000001279 -0.000001127 -0.000000599 35 1 -0.000000107 0.000004578 0.000001708 36 1 0.000000081 0.000004573 0.000001717 37 1 0.000000096 0.000001419 0.000000543 38 1 -0.000000829 -0.000001737 -0.000000776 39 1 -0.000004282 -0.000005644 -0.000002696 40 1 -0.000003390 -0.000002446 -0.000001360 41 1 -0.000002138 -0.000002117 -0.000001062 42 1 -0.000000092 0.000001111 0.000000434 43 1 0.000002377 0.000004055 0.000001854 44 1 0.000003868 0.000002259 0.000001365 45 1 0.000002982 0.000000048 0.000000417 46 1 -0.000004795 0.000001712 0.000000022 47 1 -0.000004753 0.000004854 0.000001212 48 1 -0.000004007 0.000003400 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007256 RMS 0.000002681 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 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -2.27D-12 DEPred=-1.94D-11 R= 1.17D-01 Trust test= 1.17D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.22466306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 -0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 -0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24163 -0.00000 0.00000 0.00001 0.00001 1.24163 D6 -0.85336 0.00000 0.00000 0.00001 0.00001 -0.85335 D7 -2.93646 -0.00000 0.00000 0.00001 0.00001 -2.93645 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 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D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.908975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102890 6.706428 2 9 0 -1.699285 11.030185 3.033306 3 9 0 2.320448 9.171562 -0.074978 4 8 0 1.177587 8.315616 4.491152 5 7 0 1.079823 11.286295 4.981163 6 7 0 2.364985 11.070299 5.328401 7 7 0 2.159979 13.023993 4.212446 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576362 4.014573 12.029170 10 6 0 2.968584 12.139615 4.846988 11 6 0 0.978605 12.447411 4.314595 12 6 0 0.046874 10.313651 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261708 7.089063 3.486862 16 6 0 -1.427503 7.895022 5.824002 17 6 0 -2.170437 7.374859 8.072039 18 6 0 -0.877056 7.027934 7.795432 19 6 0 2.820367 4.524932 11.313509 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208768 6.272158 10.078873 22 6 0 0.686832 5.661147 10.934427 23 6 0 1.889664 5.153217 10.432859 24 6 0 2.180742 5.263794 9.070527 25 6 0 1.275241 5.874543 8.223242 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221026 9.172607 1.994436 28 6 0 1.316983 9.629085 0.693066 29 6 0 0.422671 10.534030 0.153052 30 6 0 -0.605855 11.000341 0.960007 31 6 0 -0.699053 10.542214 2.258818 32 1 0 4.029054 12.289119 4.964842 33 1 0 0.039477 12.822852 3.943726 34 1 0 0.993770 7.855478 5.327944 35 1 0 -2.085064 8.974365 4.124943 36 1 0 -2.727310 7.232108 8.981717 37 1 0 -1.126467 6.675089 10.482846 38 1 0 0.465416 5.580140 11.988536 39 1 0 3.109649 4.870326 8.684116 40 1 0 1.494057 5.954958 7.169056 41 1 0 1.937974 8.466349 2.381138 42 1 0 0.532959 10.865628 -0.868450 43 1 0 -1.330835 11.713237 0.596387 44 1 0 -0.907607 10.831388 5.208778 45 1 0 0.198752 9.920694 6.242959 46 1 0 -0.410905 6.452188 3.721441 47 1 0 -2.176928 6.517083 3.627400 48 1 0 -1.196965 7.386876 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382285 3.403408 5.619235 3.012408 0.000000 6 N 6.200822 4.667694 5.727451 3.114351 1.348655 7 N 7.487672 4.501063 5.766193 4.817840 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523124 9 N 9.328489 12.568883 13.216741 9.004155 10.430007 10 C 7.363527 5.129258 5.784044 4.237601 2.076915 11 C 6.297476 3.289579 5.639156 4.140350 1.342665 12 C 3.966705 2.904189 5.893055 2.414998 1.442322 13 C 3.993438 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753057 3.991194 5.464005 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300907 17 C 1.711941 6.242773 9.474707 4.991697 5.951221 18 C 2.538429 6.274705 8.761423 4.098530 5.466546 19 C 8.171746 11.458942 12.310107 7.975749 9.425717 20 C 3.975516 7.546842 9.489555 4.772253 6.241997 21 C 4.688369 8.631366 10.858369 6.109037 7.265583 22 C 6.059778 9.846209 11.670421 6.985903 8.199884 23 C 6.749153 10.108051 11.258211 6.768434 8.245695 24 C 6.283957 9.206189 9.946378 5.593801 7.362434 25 C 4.971843 7.897080 8.990175 4.460590 6.311602 26 C 5.203819 2.363852 3.615359 2.349414 2.870372 27 C 6.352173 3.613595 2.343332 2.640059 3.661715 28 C 7.502885 4.066654 1.343935 4.021204 4.603299 29 C 7.740382 3.611749 2.347312 4.930554 4.930355 30 C 6.833071 2.344152 3.602620 4.780941 4.369551 31 C 5.530500 1.355880 4.054957 3.669173 3.336048 32 H 8.282703 6.174919 6.167518 4.913652 3.115106 33 H 6.210105 2.658159 5.889373 4.680827 2.125935 34 H 4.140271 4.753596 5.716968 0.972490 3.449372 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132027 10.548226 6.048751 6.850922 37 H 4.410669 8.648158 11.383376 6.625737 7.509957 38 H 6.753321 10.704441 12.722729 8.012539 9.057648 39 H 7.106748 9.643722 9.790057 5.760541 7.680932 40 H 4.914955 7.284215 7.969034 3.583857 5.777683 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890161 43 H 7.268916 2.557516 4.499190 5.745016 5.021933 44 H 3.696890 2.323565 6.410416 3.345464 2.051494 45 H 3.624441 3.890423 6.706648 2.569673 2.057495 46 H 4.224061 4.805363 5.409998 2.566734 5.213229 47 H 3.538582 4.577028 6.401583 3.903020 5.931652 48 H 4.648405 3.725025 4.678876 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849091 6.687459 0.000000 9 N 9.805661 12.011534 7.606902 0.000000 10 C 1.318912 1.355953 6.150977 10.861374 0.000000 11 C 2.201429 1.318532 5.760406 11.720741 2.082834 12 C 2.440057 3.587216 3.289161 9.910668 3.467768 13 C 3.199085 4.419369 2.954256 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715316 15 C 5.691609 6.888963 3.133182 10.287392 6.727064 16 C 4.971013 6.463241 1.301480 8.865701 6.188434 17 C 6.461724 8.097016 2.300805 7.744424 7.714492 18 C 5.739145 7.616698 1.376340 6.843815 7.043547 19 C 8.880919 11.094830 6.465147 1.159381 9.991059 20 C 6.218562 8.288062 2.455723 5.377841 7.513914 21 C 7.225881 9.252741 3.729501 4.819497 8.479107 22 C 7.968855 10.078030 4.867716 3.501293 9.177901 23 C 7.829002 10.035722 5.070848 2.586439 9.009760 24 C 6.910351 9.155439 4.228681 3.501696 8.107767 25 C 6.046778 8.245233 2.849258 4.820761 7.315574 26 C 3.623613 4.165872 4.410382 11.311540 4.260290 27 C 4.003149 4.542508 5.168119 11.526005 4.471482 28 C 4.966059 4.962064 6.510770 12.850477 5.126950 29 C 5.553774 5.069205 7.179010 13.910113 5.576075 30 C 5.283338 4.724761 6.658581 13.741115 5.402146 31 C 4.369158 4.260276 5.336465 12.503961 4.764649 32 H 2.094474 2.144663 6.881637 10.889342 1.077422 33 H 3.224400 2.146904 6.089153 12.468750 3.140440 34 H 3.495040 5.414603 1.963202 8.144246 4.741839 35 H 5.064010 5.867498 3.314919 10.914581 6.006623 36 H 7.349142 8.954187 3.340512 7.705569 8.580374 37 H 7.620788 9.509323 4.075694 5.620148 8.854004 38 H 8.837850 10.897250 5.825662 3.482906 10.014703 39 H 7.089077 9.347727 4.861877 3.484181 8.221072 40 H 5.505746 7.691310 2.492031 5.632210 6.768768 41 H 3.955914 4.916818 4.920312 10.751146 4.542627 42 H 6.465229 5.755106 8.247495 14.918038 6.342046 43 H 6.038577 5.194204 7.413560 14.630739 6.060892 44 H 3.283481 3.900036 3.763852 10.634504 4.106971 45 H 2.617360 4.195219 2.695287 8.931447 3.813701 46 H 5.622707 7.073836 2.924806 9.531979 6.710785 47 H 6.652380 7.841615 3.442803 10.485830 7.718586 48 H 5.881080 6.795666 4.132933 11.228232 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054476 4.644397 4.772414 3.903911 4.683088 18 C 6.703017 4.263464 4.238713 3.656581 4.326138 19 C 10.730451 8.836439 8.881915 8.881634 9.192090 20 C 7.544264 5.242706 5.250234 4.912799 5.438259 21 C 8.530564 6.309407 6.508916 6.131031 6.725372 22 C 9.484761 7.380775 7.568025 7.321329 7.829558 23 C 9.563914 7.548925 7.585639 7.508452 7.869277 24 C 8.698757 6.687552 6.542284 6.558380 6.808772 25 C 7.652980 5.487363 5.288078 5.200206 5.508581 26 C 3.288775 2.527655 1.516856 2.516161 3.004353 27 C 4.020727 3.635618 2.525752 3.555135 3.568257 28 C 4.601405 4.770870 3.793463 4.696252 4.572379 29 C 4.613949 5.106093 4.334196 5.072473 5.081261 30 C 3.982184 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119503 6.636150 7.564203 33 H 1.077247 2.824506 3.701119 4.708872 5.897299 34 H 4.702442 2.635691 1.919558 2.480671 3.010674 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919294 5.584667 5.822181 4.936931 5.688750 37 H 8.706225 6.488280 6.815120 6.306688 7.009526 38 H 10.310778 8.253298 8.534852 8.253690 8.805582 39 H 9.002571 7.132229 6.871189 7.025578 7.144439 40 H 7.110949 4.981141 4.553605 4.566512 4.736981 41 H 4.528521 3.894212 2.722211 3.780573 3.654792 42 H 5.437333 6.153093 5.413544 6.115784 6.037551 43 H 4.438197 5.042316 4.676273 5.095197 5.453678 44 H 2.639866 1.086321 2.183123 2.664023 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212737 46 H 6.182659 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818005 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188266 6.530936 10.535839 7.363984 28 C 6.071711 8.467164 7.875493 11.878819 8.740170 29 C 6.522820 8.911505 8.508112 12.900155 9.518451 30 C 5.828942 8.134681 7.910537 12.683254 9.047373 31 C 4.499867 6.781640 6.560178 11.427223 7.714895 32 H 7.058347 8.499312 7.730603 10.101935 8.036075 33 H 5.474575 7.183823 7.018315 11.441264 8.011381 34 H 2.471882 4.215834 3.205201 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803094 6.921673 42 H 7.580029 9.971267 9.580130 13.922528 10.586924 43 H 6.474262 8.683998 8.601408 13.555844 9.809055 44 H 3.044837 4.662680 4.599779 9.536085 5.744269 45 H 2.631269 3.929359 3.454793 7.854781 4.314316 46 H 2.745178 4.782779 4.140795 8.473189 5.014643 47 H 2.699151 4.526658 4.395808 9.381785 5.560729 48 H 3.427843 5.713709 5.375099 10.150639 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054207 9.000452 7.886277 6.675578 27 C 8.707184 9.619727 9.370675 8.140696 7.048275 28 C 10.084158 11.001231 10.734287 9.485973 8.414384 29 C 10.820545 11.834391 11.695283 10.506548 9.357652 30 C 10.279452 11.387146 11.408392 10.317637 9.086633 31 C 8.923397 10.050457 10.127077 9.085940 7.826834 32 H 8.961935 9.525566 9.241065 8.344345 7.703729 33 H 8.978488 10.028907 10.215446 9.381282 8.253506 34 H 5.150178 6.028428 5.845083 4.704535 3.519385 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088084 8.706859 7.420459 6.425484 42 H 11.895126 12.900318 12.735457 11.527315 10.398114 43 H 10.990083 12.147997 12.254046 11.213275 9.952431 44 H 6.707666 7.877606 8.207153 7.446415 6.198558 45 H 5.309626 6.355457 6.568354 5.797425 4.631596 46 H 6.363192 7.338797 7.212702 6.061488 4.841794 47 H 6.749455 7.894706 8.044350 7.084324 5.783778 48 H 7.780925 8.868493 8.852810 7.736623 6.467077 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140971 5.140134 5.716571 6.264156 6.259556 33 H 3.391188 4.303495 4.732753 4.444631 3.555359 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256936 9.529088 9.938329 9.113066 37 H 8.325890 9.154312 10.513625 11.135344 10.472025 38 H 10.034660 10.647009 12.029412 12.830492 12.335098 39 H 8.102676 8.174860 9.471870 10.586616 10.537738 40 H 5.847128 6.099549 7.447751 8.446305 8.271506 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236261 4.262823 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360045 3.611983 4.716918 5.485406 5.324398 47 H 3.996065 4.611342 5.522887 5.913111 5.448198 48 H 2.664159 3.039034 3.795496 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720947 0.000000 33 H 2.930127 4.152623 0.000000 34 H 4.416303 5.385347 5.244191 0.000000 35 H 2.803854 7.005389 4.399700 3.489749 0.000000 36 H 7.763246 9.346502 8.018284 5.252150 5.199634 37 H 9.097910 9.409841 9.050663 5.697520 6.828507 38 H 10.983878 10.346120 10.833156 7.058314 8.936544 39 H 9.378751 8.349658 9.753970 4.965075 8.038299 40 H 7.068457 7.169823 7.725705 2.692945 5.585119 41 H 3.358287 5.065739 5.002508 3.154101 4.414043 42 H 3.376724 6.948115 5.218361 6.904249 5.946839 43 H 2.129348 6.938548 3.783342 6.532513 4.530009 44 H 2.971427 5.153165 2.542293 3.533479 2.451456 45 H 4.131068 4.681264 3.705990 2.394665 3.255357 46 H 4.353229 7.438349 6.390431 2.554053 3.054014 47 H 4.500979 8.580173 6.691430 3.838813 2.508830 48 H 3.199623 7.596618 5.773574 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264146 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845173 10.139069 7.350629 5.424786 42 H 10.993526 12.213363 13.901188 11.568686 9.467835 43 H 9.609600 11.098052 13.062253 11.487153 9.183560 44 H 5.522789 6.718520 8.684809 7.984396 5.778429 45 H 4.826088 5.501527 7.205773 6.319714 4.273468 46 H 5.800389 6.802816 8.359023 6.286870 3.970160 47 H 5.429815 6.937259 8.818641 7.498672 5.131807 48 H 6.718286 8.072715 9.857304 7.990335 5.624783 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478133 7.181695 6.118548 1.767180 0.000000 46 H 3.372015 6.437114 6.187961 4.651481 4.331312 47 H 4.720723 6.816598 6.074778 4.767091 4.906075 48 H 3.316142 5.104179 4.705440 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972251814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573745706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000005 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1363 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000120 0.000005405 0.000002044 2 9 0.000002830 0.000004144 0.000001902 3 9 -0.000002519 -0.000002219 -0.000001197 4 8 -0.000001046 -0.000001252 -0.000000642 5 7 0.000004680 -0.000001091 0.000000020 6 7 0.000004352 -0.000003550 -0.000000749 7 7 0.000007005 -0.000002899 -0.000000250 8 7 -0.000001441 0.000001262 0.000000195 9 7 -0.000003607 -0.000007202 -0.000003228 10 6 0.000005993 -0.000004589 -0.000000853 11 6 0.000006058 -0.000000859 0.000000632 12 6 0.000003006 0.000000548 0.000000605 13 6 0.000000252 0.000000696 0.000000275 14 6 -0.000001109 0.000003040 0.000001037 15 6 -0.000003829 0.000003288 0.000000743 16 6 -0.000000807 0.000002996 0.000001014 17 6 -0.000000375 0.000003797 0.000001390 18 6 -0.000001039 0.000001593 0.000000463 19 6 -0.000003062 -0.000005774 -0.000002534 20 6 -0.000001577 -0.000000308 -0.000000284 21 6 -0.000000912 -0.000000116 -0.000000151 22 6 -0.000001408 -0.000001894 -0.000000909 23 6 -0.000002630 -0.000003885 -0.000001857 24 6 -0.000003310 -0.000004087 -0.000001963 25 6 -0.000002808 -0.000002293 -0.000001245 26 6 0.000000221 0.000000867 0.000000325 27 6 -0.000001195 -0.000000742 -0.000000406 28 6 -0.000001196 -0.000000682 -0.000000300 29 6 -0.000000004 0.000001107 0.000000363 30 6 0.000001334 0.000002723 0.000001212 31 6 0.000001388 0.000002552 0.000001227 32 1 0.000006337 -0.000006377 -0.000001599 33 1 0.000006584 0.000000854 0.000001212 34 1 -0.000001250 -0.000001139 -0.000000571 35 1 -0.000000088 0.000004564 0.000001722 36 1 0.000000058 0.000004574 0.000001754 37 1 0.000000087 0.000001388 0.000000542 38 1 -0.000000843 -0.000001755 -0.000000757 39 1 -0.000004288 -0.000005619 -0.000002692 40 1 -0.000003377 -0.000002427 -0.000001373 41 1 -0.000002166 -0.000002099 -0.000001102 42 1 -0.000000091 0.000001129 0.000000386 43 1 0.000002381 0.000004061 0.000001847 44 1 0.000003883 0.000002239 0.000001351 45 1 0.000002977 0.000000082 0.000000431 46 1 -0.000004804 0.000001712 0.000000014 47 1 -0.000004752 0.000004839 0.000001200 48 1 -0.000004015 0.000003400 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007202 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000030 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 2.91D-11 DEPred=-6.91D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.84542083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 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 0.000163 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.225949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902447 8.102861 6.706417 2 9 0 -1.699270 11.030199 3.033325 3 9 0 2.320431 9.171559 -0.074991 4 8 0 1.177584 8.315593 4.491139 5 7 0 1.079841 11.286281 4.981157 6 7 0 2.365012 11.070271 5.328353 7 7 0 2.159984 13.023989 4.212444 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576366 4.014615 12.029194 10 6 0 2.968603 12.139593 4.846943 11 6 0 0.978610 12.447412 4.314617 12 6 0 0.046894 10.313637 5.240530 13 6 0 0.063549 9.133600 4.239015 14 6 0 -1.257827 8.318817 4.395546 15 6 0 -1.261726 7.089070 3.486856 16 6 0 -1.427505 7.895018 5.824001 17 6 0 -2.170450 7.374830 8.072028 18 6 0 -0.877062 7.027924 7.795429 19 6 0 2.820370 4.524964 11.313528 20 6 0 0.069203 6.385526 8.712605 21 6 0 -0.208794 6.272124 10.078869 22 6 0 0.686809 5.661124 10.934427 23 6 0 1.889665 5.153238 10.432872 24 6 0 2.180764 5.263847 9.070547 25 6 0 1.275260 5.874585 8.223257 26 6 0 0.192238 9.629926 2.811446 27 6 0 1.221019 9.172600 1.994429 28 6 0 1.316974 9.629086 0.693062 29 6 0 0.422669 10.534044 0.153058 30 6 0 -0.605849 11.000359 0.960020 31 6 0 -0.699046 10.542224 2.258829 32 1 0 4.029078 12.289088 4.964768 33 1 0 0.039473 12.822865 3.943783 34 1 0 0.993770 7.855461 5.327935 35 1 0 -2.085063 8.974376 4.124950 36 1 0 -2.727328 7.232069 8.981701 37 1 0 -1.126511 6.675020 10.482832 38 1 0 0.465376 5.580092 11.988531 39 1 0 3.109689 4.870412 8.684146 40 1 0 1.494094 5.955024 7.169076 41 1 0 1.937962 8.466333 2.381122 42 1 0 0.532955 10.865647 -0.868443 43 1 0 -1.330824 11.713265 0.596409 44 1 0 -0.907586 10.831376 5.208797 45 1 0 0.198784 9.920675 6.242960 46 1 0 -0.410928 6.452186 3.721427 47 1 0 -2.176951 6.517097 3.627395 48 1 0 -1.196986 7.386888 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647511 4.215518 4.784173 0.000000 5 N 5.382314 3.403393 5.619229 3.012417 0.000000 6 N 6.200863 4.667670 5.727409 3.114348 1.348655 7 N 7.487697 4.501040 5.766199 4.817859 2.185693 8 N 2.551119 5.225409 7.391482 2.794644 4.523118 9 N 9.328490 12.568867 13.216759 9.004157 10.429985 10 C 7.363564 5.129230 5.784011 4.237608 2.076915 11 C 6.297494 3.289565 5.639180 4.140371 1.342665 12 C 3.966732 2.904188 5.893053 2.415000 1.442322 13 C 3.993449 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753040 3.991195 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242777 9.474711 4.991706 5.951246 18 C 2.538429 6.274701 8.761429 4.098536 5.466553 19 C 8.171747 11.458926 12.310123 7.975751 9.425698 20 C 3.975516 7.546834 9.489565 4.772257 6.241994 21 C 4.688368 8.631366 10.858386 6.109053 7.265605 22 C 6.059777 9.846205 11.670439 6.985917 8.199896 23 C 6.749154 10.108038 11.258225 6.768437 8.245680 24 C 6.283959 9.206168 9.946385 5.593792 7.362395 25 C 4.971845 7.897061 8.990179 4.460579 6.311565 26 C 5.203826 2.363852 3.615359 2.349413 2.870366 27 C 6.352177 3.613594 2.343332 2.640059 3.661710 28 C 7.502887 4.066654 1.343935 4.021204 4.603291 29 C 7.740385 3.611749 2.347312 4.930554 4.930343 30 C 6.833076 2.344152 3.602621 4.780941 4.369536 31 C 5.530507 1.355880 4.054957 3.669173 3.336035 32 H 8.282745 6.174888 6.167465 4.913655 3.115106 33 H 6.210111 2.658159 5.889427 4.680854 2.125935 34 H 4.140281 4.753595 5.716970 0.972490 3.449375 35 H 2.844579 2.359426 6.089890 3.348575 4.011810 36 H 2.442511 7.132032 10.548230 6.048761 6.850951 37 H 4.410667 8.648167 11.383398 6.625762 7.510003 38 H 6.753319 10.704442 12.722752 8.012559 9.057674 39 H 7.106751 9.643694 9.790059 5.760522 7.680871 40 H 4.914959 7.284189 7.969030 3.583827 5.777620 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890148 43 H 7.268921 2.557516 4.499190 5.745015 5.021916 44 H 3.696908 2.323569 6.410421 3.345464 2.051493 45 H 3.624482 3.890425 6.706643 2.569672 2.057496 46 H 4.224045 4.805363 5.410000 2.566732 5.213232 47 H 3.538555 4.577029 6.401584 3.903018 5.931652 48 H 4.648390 3.725026 4.678877 3.271170 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849095 6.687455 0.000000 9 N 9.805658 12.011516 7.606904 0.000000 10 C 1.318912 1.355953 6.150980 10.861371 0.000000 11 C 2.201430 1.318532 5.760397 11.720713 2.082834 12 C 2.440058 3.587216 3.289148 9.910641 3.467768 13 C 3.199075 4.419374 2.954252 9.961465 4.224323 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691600 6.888966 3.133195 10.287417 6.727058 16 C 4.971024 6.463245 1.301480 8.865702 6.188443 17 C 6.461768 8.097038 2.300805 7.744424 7.714532 18 C 5.739170 7.616706 1.376340 6.843816 7.043569 19 C 8.880918 11.094815 6.465149 1.159381 9.991059 20 C 6.218580 8.288063 2.455724 5.377842 7.513930 21 C 7.225931 9.252768 3.729503 4.819497 8.479156 22 C 7.968896 10.078049 4.867718 3.501292 9.177942 23 C 7.829007 10.035712 5.070850 2.586439 9.009765 24 C 6.910320 9.155402 4.228682 3.501697 8.107737 25 C 6.046749 8.245200 2.849258 4.820761 7.315547 26 C 3.623584 4.165871 4.410380 11.311539 4.260268 27 C 4.003114 4.542515 5.168121 11.526013 4.471458 28 C 4.966017 4.962065 6.510772 12.850487 5.126915 29 C 5.553730 5.069192 7.179011 13.910117 5.576032 30 C 5.283298 4.724741 6.658579 13.741112 5.402105 31 C 4.369126 4.260260 5.336461 12.503953 4.764616 32 H 2.094475 2.144663 6.881645 10.889351 1.077422 33 H 3.224400 2.146904 6.089138 12.468711 3.140440 34 H 3.495040 5.414615 1.963203 8.144248 4.741846 35 H 5.064003 5.867490 3.314918 10.914581 6.006614 36 H 7.349196 8.954215 3.340512 7.705569 8.580423 37 H 7.620867 9.509375 4.075697 5.620147 8.854082 38 H 8.837910 10.897285 5.825664 3.482905 10.014763 39 H 7.089015 9.347666 4.861877 3.484182 8.221011 40 H 5.505679 7.691251 2.492031 5.632210 6.768705 41 H 3.955886 4.916835 4.920317 10.751160 4.542614 42 H 6.465183 5.755092 8.247497 14.918044 6.342000 43 H 6.038538 5.194175 7.413557 14.630731 6.060848 44 H 3.283483 3.900032 3.763830 10.634466 4.106971 45 H 2.617369 4.195218 2.695273 8.931412 3.813707 46 H 5.622701 7.073845 2.924823 9.532012 6.710784 47 H 6.652374 7.841616 3.442818 10.485862 7.718581 48 H 5.881062 6.795666 4.132944 11.228258 6.762004 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438662 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866526 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054488 4.644413 4.772422 3.903910 4.683080 18 C 6.703016 4.263462 4.238715 3.656583 4.326143 19 C 10.730425 8.836413 8.881910 8.881638 9.192113 20 C 7.544255 5.242695 5.250233 4.912802 5.438272 21 C 8.530575 6.309415 6.508925 6.131035 6.725377 22 C 9.484764 7.380774 7.568031 7.321333 7.829568 23 C 9.563893 7.548903 7.585634 7.508456 7.869298 24 C 8.698715 6.687511 6.542269 6.558383 6.808802 25 C 7.652942 5.487323 5.288062 5.200209 5.508608 26 C 3.288789 2.527654 1.516856 2.516161 3.004354 27 C 4.020749 3.635617 2.525752 3.555135 3.568258 28 C 4.601425 4.770868 3.793463 4.696253 4.572380 29 C 4.613959 5.106091 4.334196 5.072474 5.081264 30 C 3.982184 4.384111 3.832061 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119496 6.636145 7.564194 33 H 1.077247 2.824506 3.701137 4.708877 5.897314 34 H 4.702452 2.635686 1.919557 2.480673 3.010680 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919309 5.584687 5.822190 4.936930 5.688740 37 H 8.706258 6.488308 6.815139 6.306693 7.009523 38 H 10.310793 8.253307 8.534863 8.253694 8.805588 39 H 9.002511 7.132173 6.871166 7.025581 7.144476 40 H 7.110890 4.981082 4.553577 4.566515 4.737019 41 H 4.528548 3.894212 2.722211 3.780572 3.654792 42 H 5.437343 6.153091 5.413544 6.115785 6.037553 43 H 4.438189 5.042314 4.676272 5.095198 5.453681 44 H 2.639860 1.086321 2.183122 2.664019 4.134653 45 H 3.272772 1.087361 2.157213 2.846156 4.212741 46 H 6.182671 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818013 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723102 10.259294 6.735350 27 C 4.828304 7.188272 6.530941 10.535846 7.363990 28 C 6.071712 8.467168 7.875497 11.878828 8.740176 29 C 6.522821 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683250 9.047372 31 C 4.499867 6.781644 6.560178 11.427216 7.714892 32 H 7.058359 8.499361 7.730633 10.101948 8.036102 33 H 5.474570 7.183818 7.018301 11.441228 8.011359 34 H 2.471886 4.215844 3.205208 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103297 6.269617 9.803107 6.921682 42 H 7.580030 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684000 8.601407 13.555837 9.809052 44 H 3.044830 4.662685 4.599766 9.536049 5.744247 45 H 2.631279 3.929387 3.454795 7.854749 4.314303 46 H 2.745179 4.782773 4.140803 8.473220 5.014660 47 H 2.699150 4.526645 4.395812 9.381815 5.560744 48 H 3.427842 5.713702 5.375104 10.150664 6.475183 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054215 9.000451 7.886268 6.675568 27 C 8.707198 9.619741 9.370682 8.140695 7.048272 28 C 10.084172 11.001245 10.734295 9.485974 8.414383 29 C 10.820555 11.834401 11.695286 10.506545 9.357648 30 C 10.279458 11.387150 11.408389 10.317627 9.086624 31 C 8.923403 10.050459 10.127071 9.085927 7.826821 32 H 8.961999 9.525624 9.241083 8.344321 7.703708 33 H 8.978481 10.028893 10.215413 9.381236 8.253463 34 H 5.150193 6.028440 5.845085 4.704525 3.519374 35 H 6.802330 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235250 5.267263 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287244 9.088103 8.706871 7.420463 6.425485 42 H 11.895137 12.900329 12.735463 11.527314 10.398111 43 H 10.990087 12.147999 12.254040 11.213262 9.952420 44 H 6.707659 7.877591 8.207121 7.446368 6.198513 45 H 5.309636 6.355455 6.568326 5.797373 4.631546 46 H 6.363202 7.338813 7.212730 6.061526 4.841830 47 H 6.749457 7.894715 8.044376 7.084364 5.783816 48 H 7.780931 8.868505 8.852832 7.736652 6.467103 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140942 5.140098 5.716519 6.264098 6.259503 33 H 3.391222 4.303541 4.732803 4.444676 3.555392 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235028 8.256942 9.529093 9.938333 9.113070 37 H 8.325907 9.154332 10.513645 11.135361 10.472038 38 H 10.034672 10.647027 12.029430 12.830506 12.335107 39 H 8.102659 8.174852 9.471865 10.586607 10.537722 40 H 5.847108 6.099536 7.447742 8.446294 8.271490 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175522 5.236266 4.262828 45 H 3.443815 4.433351 5.668928 6.124806 5.451844 46 H 3.360046 3.611984 4.716920 5.485409 5.324401 47 H 3.996065 4.611342 5.522889 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720908 0.000000 33 H 2.930154 4.152623 0.000000 34 H 4.416303 5.385353 5.244203 0.000000 35 H 2.803854 7.005378 4.399698 3.489750 0.000000 36 H 7.763251 9.346562 8.018280 5.252161 5.199632 37 H 9.097924 9.409936 9.050673 5.697543 6.828508 38 H 10.983885 10.346200 10.833149 7.058331 8.936544 39 H 9.378731 8.349599 9.753911 4.965056 8.038298 40 H 7.068436 7.169762 7.725650 2.692914 5.585119 41 H 3.358287 5.065714 5.002554 3.154104 4.414042 42 H 3.376724 6.948051 5.218405 6.904251 5.946840 43 H 2.129348 6.938493 3.783364 6.532513 4.530010 44 H 2.971432 5.153166 2.542284 3.533471 2.451454 45 H 4.131067 4.681272 3.705982 2.394657 3.255365 46 H 4.353231 7.438345 6.390450 2.554061 3.054014 47 H 4.500981 8.580166 6.691439 3.838819 2.508829 48 H 3.199625 7.596598 5.773596 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176551 8.845197 10.139092 7.350625 5.424776 42 H 10.993529 12.213380 13.901203 11.568680 9.467826 43 H 9.609603 11.098064 13.062258 11.487135 9.183542 44 H 5.522797 6.718532 8.684803 7.984337 5.778371 45 H 4.826120 5.501563 7.205784 6.319645 4.273395 46 H 5.800380 6.802816 8.359034 6.286917 3.970209 47 H 5.429797 6.937246 8.818643 7.498724 5.131861 48 H 6.718276 8.072713 9.857311 7.990371 5.624817 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245733 4.714974 0.000000 45 H 4.478129 7.181692 6.118547 1.767179 0.000000 46 H 3.372015 6.437117 6.187964 4.651478 4.331315 47 H 4.720723 6.816601 6.074781 4.767088 4.906082 48 H 3.316141 5.104182 4.705443 4.427652 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973233752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574727611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000009 -0.000013 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3485 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1212 314. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 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 0.000000104 0.000005405 0.000002065 2 9 0.000002799 0.000004118 0.000001943 3 9 -0.000002502 -0.000002227 -0.000001198 4 8 -0.000000986 -0.000001257 -0.000000568 5 7 0.000004271 -0.000001329 0.000000274 6 7 0.000004298 -0.000003548 -0.000000765 7 7 0.000007238 -0.000002958 -0.000000109 8 7 -0.000001378 0.000001103 0.000000319 9 7 -0.000003575 -0.000007226 -0.000003239 10 6 0.000005986 -0.000004245 -0.000000999 11 6 0.000006275 -0.000001040 0.000000376 12 6 0.000003072 0.000000611 0.000000604 13 6 0.000000245 0.000000924 0.000000286 14 6 -0.000001007 0.000003083 0.000000994 15 6 -0.000003862 0.000003244 0.000000705 16 6 -0.000000989 0.000003074 0.000000971 17 6 -0.000000138 0.000003810 0.000001416 18 6 -0.000001141 0.000001549 0.000000570 19 6 -0.000002916 -0.000005901 -0.000002335 20 6 -0.000001639 -0.000000255 -0.000000349 21 6 -0.000000847 -0.000000096 -0.000000255 22 6 -0.000001584 -0.000001780 -0.000000831 23 6 -0.000002745 -0.000003821 -0.000001845 24 6 -0.000003322 -0.000004078 -0.000002243 25 6 -0.000002932 -0.000002262 -0.000001246 26 6 0.000000064 0.000000930 0.000000334 27 6 -0.000001239 -0.000000735 -0.000000342 28 6 -0.000001268 -0.000000556 -0.000000495 29 6 -0.000000018 0.000001084 0.000000423 30 6 0.000001342 0.000002656 0.000001318 31 6 0.000001596 0.000002450 0.000001098 32 1 0.000006259 -0.000006399 -0.000001556 33 1 0.000006549 0.000000887 0.000001166 34 1 -0.000001265 -0.000001135 -0.000000615 35 1 -0.000000084 0.000004544 0.000001725 36 1 0.000000094 0.000004575 0.000001713 37 1 0.000000118 0.000001429 0.000000552 38 1 -0.000000799 -0.000001739 -0.000000755 39 1 -0.000004242 -0.000005687 -0.000002691 40 1 -0.000003382 -0.000002470 -0.000001356 41 1 -0.000002111 -0.000002123 -0.000001066 42 1 -0.000000081 0.000001109 0.000000419 43 1 0.000002372 0.000004059 0.000001834 44 1 0.000003944 0.000002239 0.000001386 45 1 0.000002977 0.000000040 0.000000375 46 1 -0.000004804 0.000001716 0.000000013 47 1 -0.000004746 0.000004849 0.000001210 48 1 -0.000004003 0.000003381 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007238 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000067 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -3.41D-11 DEPred=-1.23D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-9.35264832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30752 0.69248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 0.00000 2.56224 R4 2.53967 0.00000 -0.00000 0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 -0.00000 0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 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-0.00000 0.00000 0.00000 -3.14062 D97 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D98 -3.13371 0.00000 0.00000 -0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 -0.00000 0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 -0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 -0.00000 0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 -0.00000 0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 -0.00000 0.00000 -0.00000 0.00439 D116 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12256 0.00000 -0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01619 0.00000 -0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.250275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902438 8.102881 6.706425 2 9 0 -1.699280 11.030189 3.033312 3 9 0 2.320443 9.171562 -0.074982 4 8 0 1.177586 8.315609 4.491148 5 7 0 1.079829 11.286291 4.981161 6 7 0 2.364994 11.070290 5.328387 7 7 0 2.159981 13.023992 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576363 4.014586 12.029177 10 6 0 2.968590 12.139609 4.846974 11 6 0 0.978607 12.447412 4.314602 12 6 0 0.046880 10.313646 5.240528 13 6 0 0.063547 9.133607 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261714 7.089065 3.486860 16 6 0 -1.427503 7.895021 5.824002 17 6 0 -2.170441 7.374850 8.072035 18 6 0 -0.877057 7.027931 7.795431 19 6 0 2.820368 4.524942 11.313515 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208776 6.272148 10.078872 22 6 0 0.686825 5.661140 10.934427 23 6 0 1.889664 5.153224 10.432863 24 6 0 2.180749 5.263810 9.070533 25 6 0 1.275246 5.874556 8.223246 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221024 9.172605 1.994434 28 6 0 1.316980 9.629085 0.693065 29 6 0 0.422671 10.534034 0.153054 30 6 0 -0.605853 11.000347 0.960011 31 6 0 -0.699051 10.542217 2.258822 32 1 0 4.029061 12.289110 4.964820 33 1 0 0.039476 12.822856 3.943744 34 1 0 0.993770 7.855473 5.327942 35 1 0 -2.085064 8.974369 4.124945 36 1 0 -2.727316 7.232096 8.981712 37 1 0 -1.126480 6.675068 10.482842 38 1 0 0.465404 5.580126 11.988534 39 1 0 3.109661 4.870352 8.684125 40 1 0 1.494068 5.954978 7.169062 41 1 0 1.937970 8.466344 2.381133 42 1 0 0.532958 10.865634 -0.868448 43 1 0 -1.330832 11.713245 0.596394 44 1 0 -0.907600 10.831384 5.208784 45 1 0 0.198762 9.920688 6.242959 46 1 0 -0.410912 6.452188 3.721437 47 1 0 -2.176935 6.517087 3.627398 48 1 0 -1.196972 7.386880 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848555 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647505 4.215518 4.784174 0.000000 5 N 5.382294 3.403403 5.619234 3.012411 0.000000 6 N 6.200834 4.667687 5.727438 3.114350 1.348655 7 N 7.487680 4.501056 5.766195 4.817846 2.185693 8 N 2.551119 5.225414 7.391479 2.794644 4.523122 9 N 9.328490 12.568878 13.216747 9.004156 10.430000 10 C 7.363539 5.129249 5.784034 4.237603 2.076915 11 C 6.297481 3.289575 5.639163 4.140357 1.342665 12 C 3.966714 2.904189 5.893054 2.414999 1.442322 13 C 3.993441 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753052 3.991194 5.464005 2.909156 5.033137 16 C 1.731274 4.206078 7.104552 2.956330 4.300908 17 C 1.711941 6.242774 9.474708 4.991700 5.951229 18 C 2.538429 6.274703 8.761425 4.098532 5.466548 19 C 8.171747 11.458937 12.310112 7.975750 9.425711 20 C 3.975516 7.546839 9.489558 4.772254 6.241996 21 C 4.688369 8.631366 10.858375 6.109042 7.265590 22 C 6.059778 9.846208 11.670426 6.985907 8.199887 23 C 6.749153 10.108047 11.258215 6.768435 8.245690 24 C 6.283957 9.206182 9.946380 5.593798 7.362422 25 C 4.971844 7.897074 8.990176 4.460587 6.311591 26 C 5.203821 2.363852 3.615359 2.349413 2.870370 27 C 6.352174 3.613594 2.343332 2.640059 3.661713 28 C 7.502885 4.066654 1.343935 4.021204 4.603297 29 C 7.740383 3.611749 2.347312 4.930554 4.930351 30 C 6.833073 2.344152 3.602621 4.780941 4.369546 31 C 5.530502 1.355880 4.054957 3.669173 3.336044 32 H 8.282716 6.174909 6.167502 4.913653 3.115106 33 H 6.210107 2.658159 5.889390 4.680835 2.125935 34 H 4.140274 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132029 10.548227 6.048754 6.850931 37 H 4.410669 8.648160 11.383383 6.625745 7.509971 38 H 6.753321 10.704441 12.722736 8.012545 9.057655 39 H 7.106749 9.643713 9.790058 5.760536 7.680914 40 H 4.914956 7.284207 7.969033 3.583848 5.777664 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890157 43 H 7.268917 2.557516 4.499190 5.745015 5.021928 44 H 3.696895 2.323566 6.410418 3.345464 2.051494 45 H 3.624454 3.890424 6.706646 2.569673 2.057495 46 H 4.224056 4.805363 5.409999 2.566733 5.213230 47 H 3.538573 4.577028 6.401583 3.903019 5.931652 48 H 4.648400 3.725025 4.678877 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687458 0.000000 9 N 9.805660 12.011528 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861373 0.000000 11 C 2.201429 1.318532 5.760403 11.720732 2.082834 12 C 2.440057 3.587216 3.289157 9.910660 3.467768 13 C 3.199082 4.419370 2.954255 9.961469 4.224327 14 C 4.643880 5.818385 2.463369 10.008402 5.715315 15 C 5.691606 6.888964 3.133186 10.287400 6.727063 16 C 4.971016 6.463242 1.301480 8.865701 6.188437 17 C 6.461737 8.097023 2.300805 7.744424 7.714504 18 C 5.739152 7.616701 1.376340 6.843816 7.043554 19 C 8.880919 11.094825 6.465148 1.159381 9.991059 20 C 6.218567 8.288062 2.455724 5.377841 7.513919 21 C 7.225896 9.252749 3.729502 4.819497 8.479122 22 C 7.968867 10.078036 4.867716 3.501293 9.177913 23 C 7.829004 10.035719 5.070849 2.586439 9.009762 24 C 6.910341 9.155428 4.228682 3.501696 8.107758 25 C 6.046769 8.245223 2.849258 4.820761 7.315566 26 C 3.623604 4.165872 4.410381 11.311540 4.260283 27 C 4.003138 4.542510 5.168119 11.526008 4.471475 28 C 4.966046 4.962065 6.510770 12.850481 5.126939 29 C 5.553761 5.069201 7.179011 13.910114 5.576062 30 C 5.283326 4.724755 6.658580 13.741114 5.402134 31 C 4.369148 4.260272 5.336464 12.503958 4.764639 32 H 2.094474 2.144663 6.881639 10.889344 1.077422 33 H 3.224400 2.146904 6.089148 12.468738 3.140440 34 H 3.495040 5.414607 1.963202 8.144247 4.741842 35 H 5.064008 5.867496 3.314919 10.914582 6.006621 36 H 7.349159 8.954196 3.340512 7.705569 8.580389 37 H 7.620812 9.509338 4.075695 5.620148 8.854028 38 H 8.837868 10.897260 5.825662 3.482906 10.014721 39 H 7.089058 9.347708 4.861877 3.484181 8.221054 40 H 5.505726 7.691292 2.492031 5.632210 6.768749 41 H 3.955906 4.916823 4.920314 10.751151 4.542623 42 H 6.465215 5.755102 8.247496 14.918040 6.342032 43 H 6.038565 5.194195 7.413559 14.630737 6.060879 44 H 3.283482 3.900035 3.763845 10.634492 4.106971 45 H 2.617363 4.195218 2.695283 8.931436 3.813703 46 H 5.622705 7.073839 2.924811 9.531989 6.710785 47 H 6.652379 7.841615 3.442808 10.485840 7.718585 48 H 5.881075 6.795666 4.132936 11.228240 6.762013 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054480 4.644402 4.772417 3.903910 4.683086 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730443 8.836431 8.881914 8.881635 9.192097 20 C 7.544261 5.242703 5.250234 4.912800 5.438263 21 C 8.530567 6.309409 6.508919 6.131032 6.725374 22 C 9.484762 7.380775 7.568027 7.321330 7.829561 23 C 9.563907 7.548918 7.585637 7.508453 7.869284 24 C 8.698744 6.687539 6.542280 6.558381 6.808781 25 C 7.652969 5.487351 5.288073 5.200207 5.508589 26 C 3.288780 2.527655 1.516856 2.516161 3.004353 27 C 4.020734 3.635617 2.525752 3.555135 3.568257 28 C 4.601412 4.770869 3.793463 4.696252 4.572379 29 C 4.613952 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119501 6.636149 7.564201 33 H 1.077247 2.824506 3.701124 4.708873 5.897304 34 H 4.702445 2.635689 1.919557 2.480672 3.010676 35 H 4.635092 2.753793 2.157521 1.089632 2.153933 36 H 7.919299 5.584673 5.822184 4.936931 5.688747 37 H 8.706235 6.488288 6.815125 6.306690 7.009525 38 H 10.310782 8.253301 8.534855 8.253692 8.805584 39 H 9.002553 7.132212 6.871182 7.025579 7.144450 40 H 7.110931 4.981123 4.553597 4.566513 4.736993 41 H 4.528529 3.894212 2.722211 3.780573 3.654792 42 H 5.437337 6.153093 5.413544 6.115784 6.037552 43 H 4.438195 5.042316 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846151 4.212738 46 H 6.182663 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818008 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192045 5.723101 10.259295 6.735349 27 C 4.828303 7.188268 6.530937 10.535841 7.363986 28 C 6.071711 8.467165 7.875494 11.878822 8.740172 29 C 6.522820 8.911506 8.508112 12.900156 9.518452 30 C 5.828942 8.134682 7.910537 12.683253 9.047373 31 C 4.499866 6.781641 6.560178 11.427221 7.714894 32 H 7.058350 8.499327 7.730612 10.101939 8.036083 33 H 5.474574 7.183821 7.018310 11.441253 8.011374 34 H 2.471883 4.215837 3.205203 7.089146 3.804142 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580455 2.144324 41 H 4.848316 7.103293 6.269612 9.803098 6.921676 42 H 7.580029 9.971268 9.580131 13.922530 10.586925 43 H 6.474262 8.683998 8.601408 13.555842 9.809054 44 H 3.044835 4.662682 4.599775 9.536074 5.744262 45 H 2.631272 3.929367 3.454794 7.854771 4.314312 46 H 2.745178 4.782777 4.140797 8.473199 5.014649 47 H 2.699151 4.526654 4.395809 9.381795 5.560734 48 H 3.427843 5.713707 5.375101 10.150647 6.475175 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015671 9.054210 9.000452 7.886275 6.675575 27 C 8.707188 9.619732 9.370677 8.140696 7.048274 28 C 10.084162 11.001235 10.734289 9.485973 8.414384 29 C 10.820548 11.834394 11.695284 10.506547 9.357651 30 C 10.279453 11.387147 11.408391 10.317634 9.086630 31 C 8.923399 10.050457 10.127075 9.085936 7.826830 32 H 8.961954 9.525583 9.241071 8.344338 7.703722 33 H 8.978486 10.028902 10.215436 9.381268 8.253493 34 H 5.150182 6.028432 5.845083 4.704532 3.519382 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910035 4.235252 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287231 9.088090 8.706863 7.420461 6.425485 42 H 11.895129 12.900322 12.735459 11.527315 10.398113 43 H 10.990084 12.147998 12.254044 11.213271 9.952428 44 H 6.707663 7.877601 8.207143 7.446401 6.198544 45 H 5.309629 6.355456 6.568345 5.797409 4.631581 46 H 6.363196 7.338802 7.212711 6.061499 4.841805 47 H 6.749456 7.894709 8.044358 7.084336 5.783789 48 H 7.780927 8.868497 8.852817 7.736632 6.467085 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140962 5.140123 5.716555 6.264139 6.259540 33 H 3.391198 4.303510 4.732769 4.444645 3.555369 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235024 8.256937 9.529090 9.938330 9.113067 37 H 8.325895 9.154318 10.513631 11.135349 10.472029 38 H 10.034663 10.647014 12.029417 12.830496 12.335101 39 H 8.102671 8.174858 9.471868 10.586614 10.537733 40 H 5.847122 6.099546 7.447749 8.446302 8.271501 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720936 0.000000 33 H 2.930136 4.152623 0.000000 34 H 4.416303 5.385349 5.244194 0.000000 35 H 2.803854 7.005386 4.399700 3.489749 0.000000 36 H 7.763247 9.346520 8.018282 5.252154 5.199633 37 H 9.097914 9.409869 9.050666 5.697527 6.828508 38 H 10.983880 10.346144 10.833153 7.058319 8.936544 39 H 9.378745 8.349641 9.753952 4.965069 8.038299 40 H 7.068451 7.169805 7.725689 2.692936 5.585119 41 H 3.358287 5.065732 5.002522 3.154102 4.414043 42 H 3.376724 6.948096 5.218375 6.904250 5.946840 43 H 2.129348 6.938532 3.783349 6.532513 4.530009 44 H 2.971428 5.153165 2.542290 3.533476 2.451456 45 H 4.131067 4.681267 3.705987 2.394663 3.255360 46 H 4.353230 7.438348 6.390437 2.554056 3.054014 47 H 4.500980 8.580171 6.691433 3.838815 2.508830 48 H 3.199623 7.596612 5.773581 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264143 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768314 4.285667 4.942264 2.466165 0.000000 41 H 8.176546 8.845180 10.139076 7.350628 5.424783 42 H 10.993527 12.213368 13.901193 11.568685 9.467832 43 H 9.609600 11.098056 13.062254 11.487148 9.183554 44 H 5.522791 6.718523 8.684807 7.984378 5.778411 45 H 4.826098 5.501538 7.205776 6.319693 4.273446 46 H 5.800386 6.802816 8.359027 6.286884 3.970175 47 H 5.429809 6.937256 8.818642 7.498688 5.131824 48 H 6.718283 8.072715 9.857306 7.990346 5.624793 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187962 4.651480 4.331313 47 H 4.720723 6.816599 6.074779 4.767090 4.906077 48 H 3.316142 5.104180 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972479247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573973134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000006 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2349 2178. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000048 0.000005412 0.000002058 2 9 0.000002767 0.000004160 0.000001958 3 9 -0.000002597 -0.000002189 -0.000001133 4 8 -0.000000997 -0.000001264 -0.000000615 5 7 0.000004642 -0.000001185 0.000000145 6 7 0.000004481 -0.000003538 -0.000000774 7 7 0.000007034 -0.000002885 -0.000000162 8 7 -0.000001416 0.000001197 0.000000285 9 7 -0.000003588 -0.000007209 -0.000003225 10 6 0.000005916 -0.000004622 -0.000000882 11 6 0.000006113 -0.000000777 0.000000439 12 6 0.000002958 0.000000538 0.000000618 13 6 0.000000276 0.000000683 0.000000386 14 6 -0.000001079 0.000003041 0.000001016 15 6 -0.000003831 0.000003268 0.000000738 16 6 -0.000000809 0.000002988 0.000001095 17 6 -0.000000315 0.000003803 0.000001395 18 6 -0.000001041 0.000001614 0.000000366 19 6 -0.000003107 -0.000005761 -0.000002546 20 6 -0.000001579 -0.000000300 -0.000000312 21 6 -0.000000910 -0.000000116 -0.000000159 22 6 -0.000001398 -0.000001898 -0.000000894 23 6 -0.000002617 -0.000003882 -0.000001866 24 6 -0.000003342 -0.000004071 -0.000001980 25 6 -0.000002803 -0.000002301 -0.000001234 26 6 0.000000256 0.000000811 0.000000383 27 6 -0.000001089 -0.000000780 -0.000000533 28 6 -0.000001215 -0.000000635 -0.000000392 29 6 0.000000035 0.000001050 0.000000421 30 6 0.000001398 0.000002718 0.000001107 31 6 0.000001317 0.000002654 0.000001155 32 1 0.000006300 -0.000006384 -0.000001597 33 1 0.000006549 0.000000875 0.000001200 34 1 -0.000001278 -0.000001114 -0.000000602 35 1 -0.000000111 0.000004590 0.000001703 36 1 0.000000063 0.000004569 0.000001745 37 1 0.000000083 0.000001393 0.000000544 38 1 -0.000000841 -0.000001758 -0.000000759 39 1 -0.000004283 -0.000005619 -0.000002687 40 1 -0.000003382 -0.000002428 -0.000001357 41 1 -0.000002170 -0.000002099 -0.000001078 42 1 -0.000000096 0.000001120 0.000000424 43 1 0.000002376 0.000004061 0.000001859 44 1 0.000003865 0.000002254 0.000001355 45 1 0.000002982 0.000000047 0.000000427 46 1 -0.000004802 0.000001719 0.000000018 47 1 -0.000004753 0.000004848 0.000001207 48 1 -0.000004010 0.000003402 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007209 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000029 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -2.46D-11 DEPred=-3.25D-11 R= 7.56D-01 Trust test= 7.56D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.56910588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72158 0.27842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 0.00000 -0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 -0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 -0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 -0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 -0.00000 0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 0.00000 1.89598 A20 1.89853 -0.00000 -0.00000 0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 -0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86726 0.00000 -0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 -0.00000 0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 -0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 -0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 0.00000 1.89708 A38 1.89417 0.00000 -0.00000 0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 0.00000 0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 -0.00000 0.00000 2.14659 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 -0.00000 0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 0.00000 -0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 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2.06848 A73 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 -0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 0.00000 2.09980 A77 2.12069 -0.00000 -0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 -0.00000 0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 -0.00000 0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D2 3.13298 -0.00000 -0.00000 -0.00000 -0.00000 3.13298 D3 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D4 -3.12076 0.00000 -0.00000 -0.00000 -0.00000 -3.12076 D5 1.24163 0.00000 -0.00000 0.00000 -0.00000 1.24163 D6 -0.85335 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.960692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102875 6.706423 2 9 0 -1.699278 11.030193 3.033315 3 9 0 2.320439 9.171560 -0.074985 4 8 0 1.177585 8.315605 4.491145 5 7 0 1.079833 11.286288 4.981160 6 7 0 2.364999 11.070285 5.328378 7 7 0 2.159983 13.023990 4.212445 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576364 4.014594 12.029182 10 6 0 2.968594 12.139604 4.846966 11 6 0 0.978608 12.447411 4.314605 12 6 0 0.046884 10.313644 5.240528 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261717 7.089067 3.486859 16 6 0 -1.427504 7.895020 5.824002 17 6 0 -2.170443 7.374844 8.072033 18 6 0 -0.877059 7.027929 7.795431 19 6 0 2.820369 4.524948 11.313519 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208782 6.272140 10.078871 22 6 0 0.686820 5.661134 10.934427 23 6 0 1.889665 5.153228 10.432865 24 6 0 2.180754 5.263822 9.070537 25 6 0 1.275251 5.874566 8.223249 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172604 1.994432 28 6 0 1.316978 9.629085 0.693064 29 6 0 0.422670 10.534037 0.153055 30 6 0 -0.605853 11.000350 0.960013 31 6 0 -0.699050 10.542219 2.258824 32 1 0 4.029066 12.289103 4.964806 33 1 0 0.039476 12.822858 3.943753 34 1 0 0.993770 7.855470 5.327940 35 1 0 -2.085064 8.974371 4.124947 36 1 0 -2.727320 7.232088 8.981709 37 1 0 -1.126490 6.675052 10.482839 38 1 0 0.465395 5.580114 11.988533 39 1 0 3.109670 4.870371 8.684131 40 1 0 1.494077 5.954994 7.169067 41 1 0 1.937967 8.466341 2.381130 42 1 0 0.532957 10.865637 -0.868447 43 1 0 -1.330830 11.713251 0.596398 44 1 0 -0.907596 10.831383 5.208787 45 1 0 0.198768 9.920685 6.242959 46 1 0 -0.410917 6.452187 3.721434 47 1 0 -2.176940 6.517090 3.627398 48 1 0 -1.196976 7.386882 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382300 3.403401 5.619233 3.012413 0.000000 6 N 6.200843 4.667683 5.727431 3.114349 1.348655 7 N 7.487685 4.501052 5.766196 4.817849 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523121 9 N 9.328490 12.568876 13.216751 9.004156 10.429996 10 C 7.363546 5.129245 5.784028 4.237604 2.076915 11 C 6.297486 3.289572 5.639167 4.140360 1.342665 12 C 3.966719 2.904188 5.893054 2.414999 1.442322 13 C 3.993443 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753049 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956330 4.300909 17 C 1.711941 6.242775 9.474709 4.991701 5.951234 18 C 2.538429 6.274703 8.761426 4.098533 5.466550 19 C 8.171747 11.458935 12.310116 7.975751 9.425707 20 C 3.975516 7.546838 9.489560 4.772255 6.241996 21 C 4.688368 8.631367 10.858378 6.109046 7.265595 22 C 6.059778 9.846208 11.670430 6.985910 8.199891 23 C 6.749153 10.108045 11.258218 6.768436 8.245687 24 C 6.283958 9.206178 9.946381 5.593796 7.362414 25 C 4.971844 7.897071 8.990177 4.460584 6.311583 26 C 5.203822 2.363852 3.615359 2.349414 2.870369 27 C 6.352175 3.613595 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740383 3.611749 2.347312 4.930554 4.930349 30 C 6.833074 2.344152 3.602621 4.780941 4.369544 31 C 5.530504 1.355880 4.054957 3.669173 3.336042 32 H 8.282725 6.174904 6.167493 4.913653 3.115106 33 H 6.210109 2.658159 5.889399 4.680840 2.125935 34 H 4.140276 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132030 10.548228 6.048756 6.850937 37 H 4.410668 8.648163 11.383387 6.625750 7.509982 38 H 6.753320 10.704443 12.722741 8.012549 9.057662 39 H 7.106750 9.643708 9.790057 5.760531 7.680900 40 H 4.914957 7.284202 7.969031 3.583841 5.777650 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268919 2.557516 4.499190 5.745015 5.021925 44 H 3.696900 2.323567 6.410418 3.345464 2.051494 45 H 3.624462 3.890424 6.706645 2.569673 2.057495 46 H 4.224053 4.805363 5.409999 2.566733 5.213231 47 H 3.538568 4.577029 6.401583 3.903019 5.931652 48 H 4.648397 3.725026 4.678877 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687457 0.000000 9 N 9.805659 12.011525 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861371 0.000000 11 C 2.201430 1.318532 5.760401 11.720727 2.082834 12 C 2.440057 3.587216 3.289155 9.910655 3.467768 13 C 3.199080 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691605 6.888964 3.133189 10.287405 6.727061 16 C 4.971018 6.463243 1.301480 8.865702 6.188438 17 C 6.461746 8.097028 2.300805 7.744424 7.714512 18 C 5.739157 7.616702 1.376340 6.843816 7.043558 19 C 8.880918 11.094822 6.465148 1.159381 9.991059 20 C 6.218570 8.288063 2.455724 5.377842 7.513922 21 C 7.225906 9.252755 3.729502 4.819497 8.479132 22 C 7.968876 10.078040 4.867717 3.501293 9.177922 23 C 7.829004 10.035717 5.070849 2.586439 9.009762 24 C 6.910334 9.155419 4.228682 3.501697 8.107751 25 C 6.046762 8.245215 2.849258 4.820761 7.315559 26 C 3.623599 4.165872 4.410381 11.311540 4.260279 27 C 4.003133 4.542511 5.168120 11.526010 4.471470 28 C 4.966039 4.962064 6.510771 12.850483 5.126933 29 C 5.553753 5.069199 7.179011 13.910115 5.576054 30 C 5.283319 4.724751 6.658580 13.741114 5.402126 31 C 4.369143 4.260269 5.336463 12.503957 4.764633 32 H 2.094474 2.144663 6.881640 10.889345 1.077422 33 H 3.224400 2.146904 6.089146 12.468731 3.140440 34 H 3.495040 5.414608 1.963202 8.144247 4.741842 35 H 5.064006 5.867495 3.314918 10.914582 6.006619 36 H 7.349169 8.954202 3.340512 7.705569 8.580399 37 H 7.620829 9.509351 4.075696 5.620148 8.854044 38 H 8.837881 10.897269 5.825663 3.482906 10.014734 39 H 7.089044 9.347694 4.861877 3.484182 8.221039 40 H 5.505710 7.691278 2.492031 5.632210 6.768734 41 H 3.955901 4.916826 4.920314 10.751154 4.542621 42 H 6.465207 5.755099 8.247496 14.918041 6.342024 43 H 6.038559 5.194190 7.413558 14.630736 6.060871 44 H 3.283482 3.900034 3.763842 10.634486 4.106971 45 H 2.617364 4.195219 2.695280 8.931430 3.813704 46 H 5.622704 7.073840 2.924815 9.531996 6.710784 47 H 6.652377 7.841615 3.442811 10.485846 7.718583 48 H 5.881072 6.795666 4.132938 11.228246 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438657 1.547836 0.000000 14 C 4.696113 2.528952 1.560259 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054483 4.644406 4.772418 3.903910 4.683084 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730438 8.836427 8.881913 8.881636 9.192102 20 C 7.544260 5.242701 5.250234 4.912801 5.438265 21 C 8.530571 6.309412 6.508921 6.131033 6.725375 22 C 9.484764 7.380775 7.568028 7.321331 7.829563 23 C 9.563904 7.548914 7.585637 7.508454 7.869288 24 C 8.698735 6.687531 6.542276 6.558381 6.808787 25 C 7.652960 5.487342 5.288070 5.200207 5.508595 26 C 3.288782 2.527655 1.516856 2.516161 3.004353 27 C 4.020737 3.635617 2.525752 3.555135 3.568257 28 C 4.601415 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072474 5.081262 30 C 3.982183 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701127 4.708874 5.897306 34 H 4.702446 2.635688 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919303 5.584677 5.822185 4.936931 5.688745 37 H 8.706244 6.488295 6.815130 6.306691 7.009524 38 H 10.310787 8.253304 8.534858 8.253693 8.805584 39 H 9.002540 7.132200 6.871177 7.025579 7.144458 40 H 7.110918 4.981110 4.553590 4.566513 4.737001 41 H 4.528534 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037552 43 H 4.438193 5.042315 4.676273 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192046 5.723102 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071712 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134683 7.910538 12.683253 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714894 32 H 7.058352 8.499336 7.730618 10.101941 8.036088 33 H 5.474573 7.183822 7.018309 11.441247 8.011371 34 H 2.471884 4.215839 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718737 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269613 9.803101 6.921678 42 H 7.580029 9.971268 9.580132 13.922532 10.586925 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044834 4.662683 4.599773 9.536068 5.744258 45 H 2.631274 3.929373 3.454794 7.854765 4.314310 46 H 2.745179 4.782776 4.140799 8.473205 5.014652 47 H 2.699151 4.526651 4.395810 9.381800 5.560737 48 H 3.427843 5.713705 5.375101 10.150652 6.475177 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015673 9.054212 9.000452 7.886272 6.675573 27 C 8.707191 9.619735 9.370679 8.140695 7.048273 28 C 10.084166 11.001238 10.734291 9.485973 8.414383 29 C 10.820551 11.834396 11.695285 10.506546 9.357649 30 C 10.279455 11.387148 11.408390 10.317631 9.086628 31 C 8.923400 10.050458 10.127074 9.085933 7.826827 32 H 8.961967 9.525595 9.241073 8.344331 7.703716 33 H 8.978486 10.028901 10.215430 9.381258 8.253484 34 H 5.150185 6.028435 5.845084 4.704530 3.519379 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287235 9.088094 8.706865 7.420461 6.425485 42 H 11.895132 12.900324 12.735460 11.527314 10.398112 43 H 10.990085 12.147999 12.254044 11.213268 9.952425 44 H 6.707663 7.877600 8.207137 7.446391 6.198535 45 H 5.309632 6.355457 6.568340 5.797399 4.631570 46 H 6.363197 7.338805 7.212717 6.061507 4.841812 47 H 6.749455 7.894710 8.044363 7.084344 5.783797 48 H 7.780928 8.868499 8.852821 7.736637 6.467090 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140957 5.140117 5.716546 6.264129 6.259531 33 H 3.391204 4.303517 4.732777 4.444652 3.555374 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113068 37 H 8.325899 9.154323 10.513636 11.135353 10.472032 38 H 10.034667 10.647019 12.029422 12.830500 12.335103 39 H 8.102668 8.174856 9.471867 10.586611 10.537730 40 H 5.847117 6.099542 7.447746 8.446299 8.271497 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451845 46 H 3.360045 3.611983 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913112 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720929 0.000000 33 H 2.930140 4.152623 0.000000 34 H 4.416303 5.385350 5.244196 0.000000 35 H 2.803854 7.005384 4.399699 3.489749 0.000000 36 H 7.763249 9.346532 8.018283 5.252156 5.199633 37 H 9.097918 9.409889 9.050670 5.697532 6.828508 38 H 10.983882 10.346160 10.833155 7.058323 8.936544 39 H 9.378741 8.349626 9.753939 4.965065 8.038298 40 H 7.068446 7.169790 7.725676 2.692929 5.585119 41 H 3.358287 5.065727 5.002530 3.154102 4.414043 42 H 3.376724 6.948085 5.218381 6.904250 5.946840 43 H 2.129348 6.938522 3.783352 6.532513 4.530010 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353230 7.438347 6.390440 2.554057 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199624 7.596608 5.773584 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845185 10.139081 7.350627 5.424781 42 H 10.993528 12.213372 13.901196 11.568683 9.467830 43 H 9.609601 11.098059 13.062256 11.487144 9.183550 44 H 5.522794 6.718528 8.684808 7.984366 5.778399 45 H 4.826105 5.501547 7.205780 6.319679 4.273430 46 H 5.800384 6.802816 8.359028 6.286894 3.970185 47 H 5.429805 6.937252 8.818641 7.498699 5.131835 48 H 6.718281 8.072714 9.857307 7.990354 5.624800 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187962 4.651479 4.331314 47 H 4.720723 6.816599 6.074780 4.767090 4.906078 48 H 3.316141 5.104181 4.705442 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972459491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573953371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3091 1659. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000115 0.000005406 0.000002057 2 9 0.000002806 0.000004138 0.000001930 3 9 -0.000002541 -0.000002209 -0.000001174 4 8 -0.000001014 -0.000001251 -0.000000604 5 7 0.000004540 -0.000001181 0.000000141 6 7 0.000004387 -0.000003538 -0.000000758 7 7 0.000007068 -0.000002932 -0.000000191 8 7 -0.000001407 0.000001192 0.000000229 9 7 -0.000003533 -0.000007254 -0.000003177 10 6 0.000005968 -0.000004495 -0.000000889 11 6 0.000006150 -0.000000876 0.000000481 12 6 0.000003011 0.000000563 0.000000605 13 6 0.000000257 0.000000756 0.000000305 14 6 -0.000001074 0.000003050 0.000001016 15 6 -0.000003839 0.000003271 0.000000732 16 6 -0.000000883 0.000003022 0.000001010 17 6 -0.000000315 0.000003818 0.000001408 18 6 -0.000001088 0.000001593 0.000000463 19 6 -0.000003305 -0.000005622 -0.000002732 20 6 -0.000001590 -0.000000294 -0.000000306 21 6 -0.000000879 -0.000000122 -0.000000118 22 6 -0.000001290 -0.000001932 -0.000000929 23 6 -0.000002574 -0.000003923 -0.000001779 24 6 -0.000003349 -0.000004111 -0.000001869 25 6 -0.000002783 -0.000002323 -0.000001236 26 6 0.000000186 0.000000868 0.000000339 27 6 -0.000001177 -0.000000749 -0.000000423 28 6 -0.000001210 -0.000000638 -0.000000391 29 6 -0.000000002 0.000001086 0.000000402 30 6 0.000001352 0.000002701 0.000001212 31 6 0.000001423 0.000002551 0.000001166 32 1 0.000006303 -0.000006383 -0.000001582 33 1 0.000006566 0.000000865 0.000001194 34 1 -0.000001256 -0.000001136 -0.000000592 35 1 -0.000000091 0.000004565 0.000001717 36 1 0.000000073 0.000004571 0.000001744 37 1 0.000000086 0.000001420 0.000000542 38 1 -0.000000838 -0.000001732 -0.000000788 39 1 -0.000004308 -0.000005629 -0.000002699 40 1 -0.000003390 -0.000002439 -0.000001383 41 1 -0.000002151 -0.000002103 -0.000001080 42 1 -0.000000089 0.000001121 0.000000404 43 1 0.000002376 0.000004058 0.000001848 44 1 0.000003894 0.000002245 0.000001362 45 1 0.000002981 0.000000058 0.000000416 46 1 -0.000004803 0.000001714 0.000000015 47 1 -0.000004750 0.000004846 0.000001205 48 1 -0.000004009 0.000003395 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007254 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000022 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 2.86D-11 DEPred=-3.96D-12 R=-7.23D+00 Trust test=-7.23D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.03358218D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 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 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.517308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102891 6.706429 2 9 0 -1.699285 11.030185 3.033306 3 9 0 2.320450 9.171563 -0.074977 4 8 0 1.177587 8.315616 4.491152 5 7 0 1.079823 11.286296 4.981162 6 7 0 2.364985 11.070300 5.328399 7 7 0 2.159977 13.023995 4.212447 8 7 0 -0.480229 7.326216 6.511738 9 7 0 3.576361 4.014572 12.029170 10 6 0 2.968583 12.139617 4.846986 11 6 0 0.978603 12.447412 4.314596 12 6 0 0.046874 10.313650 5.240526 13 6 0 0.063546 9.133609 4.239017 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261708 7.089063 3.486862 16 6 0 -1.427503 7.895022 5.824002 17 6 0 -2.170436 7.374860 8.072039 18 6 0 -0.877055 7.027934 7.795432 19 6 0 2.820367 4.524931 11.313509 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208767 6.272160 10.078874 22 6 0 0.686833 5.661149 10.934427 23 6 0 1.889664 5.153217 10.432859 24 6 0 2.180741 5.263791 9.070526 25 6 0 1.275240 5.874541 8.223241 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221027 9.172607 1.994436 28 6 0 1.316984 9.629085 0.693067 29 6 0 0.422672 10.534030 0.153053 30 6 0 -0.605854 11.000341 0.960007 31 6 0 -0.699053 10.542214 2.258818 32 1 0 4.029053 12.289121 4.964840 33 1 0 0.039474 12.822852 3.943728 34 1 0 0.993771 7.855478 5.327944 35 1 0 -2.085064 8.974365 4.124942 36 1 0 -2.727310 7.232110 8.981717 37 1 0 -1.126465 6.675093 10.482847 38 1 0 0.465418 5.580144 11.988537 39 1 0 3.109647 4.870321 8.684115 40 1 0 1.494055 5.954954 7.169055 41 1 0 1.937975 8.466349 2.381138 42 1 0 0.532961 10.865629 -0.868450 43 1 0 -1.330834 11.713237 0.596387 44 1 0 -0.907607 10.831387 5.208778 45 1 0 0.198753 9.920693 6.242959 46 1 0 -0.410905 6.452188 3.721441 47 1 0 -2.176928 6.517082 3.627400 48 1 0 -1.196965 7.386876 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382284 3.403407 5.619235 3.012409 0.000000 6 N 6.200821 4.667693 5.727448 3.114351 1.348655 7 N 7.487671 4.501061 5.766193 4.817842 2.185693 8 N 2.551119 5.225416 7.391477 2.794644 4.523125 9 N 9.328489 12.568883 13.216741 9.004155 10.430008 10 C 7.363527 5.129256 5.784042 4.237602 2.076915 11 C 6.297474 3.289578 5.639157 4.140352 1.342665 12 C 3.966704 2.904189 5.893054 2.414999 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753058 3.991194 5.464006 2.909157 5.033137 16 C 1.731274 4.206078 7.104552 2.956329 4.300907 17 C 1.711941 6.242773 9.474707 4.991697 5.951221 18 C 2.538429 6.274704 8.761423 4.098530 5.466546 19 C 8.171746 11.458941 12.310107 7.975749 9.425718 20 C 3.975516 7.546842 9.489555 4.772253 6.241997 21 C 4.688369 8.631365 10.858369 6.109036 7.265582 22 C 6.059779 9.846209 11.670420 6.985902 8.199883 23 C 6.749153 10.108051 11.258211 6.768434 8.245695 24 C 6.283957 9.206189 9.946378 5.593802 7.362437 25 C 4.971843 7.897081 8.990175 4.460591 6.311605 26 C 5.203818 2.363852 3.615359 2.349414 2.870372 27 C 6.352173 3.613595 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740382 3.611749 2.347312 4.930554 4.930354 30 C 6.833071 2.344152 3.602621 4.780941 4.369550 31 C 5.530499 1.355880 4.054957 3.669173 3.336047 32 H 8.282703 6.174917 6.167515 4.913653 3.115106 33 H 6.210102 2.658159 5.889376 4.680829 2.125935 34 H 4.140271 4.753596 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011813 36 H 2.442512 7.132026 10.548226 6.048751 6.850921 37 H 4.410670 8.648156 11.383375 6.625736 7.509955 38 H 6.753321 10.704440 12.722728 8.012538 9.057646 39 H 7.106748 9.643723 9.790057 5.760543 7.680936 40 H 4.914954 7.284217 7.969035 3.583859 5.777687 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890160 43 H 7.268915 2.557516 4.499190 5.745015 5.021932 44 H 3.696888 2.323565 6.410416 3.345464 2.051494 45 H 3.624441 3.890423 6.706647 2.569673 2.057495 46 H 4.224061 4.805363 5.409999 2.566734 5.213230 47 H 3.538583 4.577028 6.401583 3.903020 5.931652 48 H 4.648406 3.725025 4.678877 3.271173 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687459 0.000000 9 N 9.805664 12.011536 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861376 0.000000 11 C 2.201430 1.318531 5.760406 11.720742 2.082834 12 C 2.440057 3.587216 3.289161 9.910668 3.467768 13 C 3.199085 4.419369 2.954256 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715316 15 C 5.691609 6.888963 3.133182 10.287392 6.727064 16 C 4.971013 6.463241 1.301480 8.865701 6.188434 17 C 6.461724 8.097015 2.300805 7.744424 7.714492 18 C 5.739146 7.616698 1.376340 6.843815 7.043548 19 C 8.880921 11.094831 6.465147 1.159381 9.991062 20 C 6.218563 8.288062 2.455724 5.377841 7.513915 21 C 7.225881 9.252739 3.729501 4.819497 8.479107 22 C 7.968855 10.078029 4.867716 3.501293 9.177901 23 C 7.829004 10.035723 5.070848 2.586439 9.009763 24 C 6.910354 9.155442 4.228682 3.501696 8.107772 25 C 6.046781 8.245237 2.849258 4.820761 7.315578 26 C 3.623611 4.165872 4.410382 11.311540 4.260289 27 C 4.003147 4.542508 5.168119 11.526005 4.471481 28 C 4.966056 4.962064 6.510770 12.850477 5.126948 29 C 5.553771 5.069204 7.179010 13.910113 5.576072 30 C 5.283335 4.724760 6.658581 13.741115 5.402144 31 C 4.369156 4.260276 5.336465 12.503960 4.764647 32 H 2.094474 2.144663 6.881639 10.889345 1.077422 33 H 3.224400 2.146904 6.089153 12.468750 3.140440 34 H 3.495041 5.414604 1.963202 8.144246 4.741841 35 H 5.064009 5.867498 3.314919 10.914581 6.006623 36 H 7.349143 8.954185 3.340512 7.705569 8.580374 37 H 7.620787 9.509320 4.075694 5.620148 8.854002 38 H 8.837850 10.897248 5.825662 3.482906 10.014702 39 H 7.089082 9.347732 4.861877 3.484181 8.221078 40 H 5.505751 7.691315 2.492032 5.632210 6.768774 41 H 3.955913 4.916819 4.920312 10.751146 4.542627 42 H 6.465226 5.755105 8.247495 14.918038 6.342043 43 H 6.038575 5.194202 7.413560 14.630739 6.060890 44 H 3.283481 3.900036 3.763852 10.634504 4.106971 45 H 2.617361 4.195219 2.695287 8.931447 3.813702 46 H 5.622707 7.073837 2.924806 9.531978 6.710785 47 H 6.652380 7.841615 3.442803 10.485830 7.718586 48 H 5.881079 6.795666 4.132933 11.228231 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477758 17 C 7.054475 4.644396 4.772414 3.903911 4.683089 18 C 6.703017 4.263463 4.238713 3.656581 4.326138 19 C 10.730451 8.836439 8.881915 8.881634 9.192089 20 C 7.544264 5.242706 5.250234 4.912800 5.438259 21 C 8.530562 6.309406 6.508915 6.131031 6.725373 22 C 9.484760 7.380774 7.568024 7.321329 7.829558 23 C 9.563915 7.548925 7.585638 7.508452 7.869277 24 C 8.698760 6.687553 6.542284 6.558380 6.808772 25 C 7.652983 5.487364 5.288078 5.200206 5.508580 26 C 3.288776 2.527655 1.516856 2.516161 3.004353 27 C 4.020728 3.635618 2.525752 3.555135 3.568258 28 C 4.601406 4.770870 3.793463 4.696253 4.572380 29 C 4.613949 5.106092 4.334196 5.072474 5.081262 30 C 3.982183 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119503 6.636151 7.564203 33 H 1.077247 2.824506 3.701120 4.708872 5.897300 34 H 4.702443 2.635691 1.919558 2.480671 3.010674 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919292 5.584666 5.822180 4.936931 5.688751 37 H 8.706222 6.488277 6.815118 6.306688 7.009527 38 H 10.310776 8.253297 8.534851 8.253690 8.805582 39 H 9.002575 7.132231 6.871190 7.025578 7.144438 40 H 7.110953 4.981144 4.553607 4.566512 4.736980 41 H 4.528523 3.894212 2.722211 3.780573 3.654793 42 H 5.437334 6.153093 5.413544 6.115784 6.037551 43 H 4.438197 5.042316 4.676273 5.095197 5.453679 44 H 2.639866 1.086321 2.183123 2.664023 4.134655 45 H 3.272776 1.087361 2.157213 2.846150 4.212737 46 H 6.182660 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818006 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791403 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188266 6.530936 10.535839 7.363984 28 C 6.071711 8.467163 7.875492 11.878819 8.740170 29 C 6.522820 8.911504 8.508111 12.900155 9.518451 30 C 5.828942 8.134680 7.910537 12.683254 9.047373 31 C 4.499866 6.781639 6.560178 11.427223 7.714895 32 H 7.058347 8.499312 7.730604 10.101939 8.036077 33 H 5.474574 7.183820 7.018313 11.441264 8.011380 34 H 2.471882 4.215834 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803093 6.921673 42 H 7.580029 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683997 8.601408 13.555844 9.809055 44 H 3.044837 4.662679 4.599778 9.536084 5.744268 45 H 2.631269 3.929358 3.454792 7.854781 4.314316 46 H 2.745178 4.782779 4.140795 8.473189 5.014643 47 H 2.699151 4.526659 4.395808 9.381785 5.560730 48 H 3.427843 5.713709 5.375099 10.150639 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000452 7.886278 6.675579 27 C 8.707183 9.619727 9.370675 8.140696 7.048276 28 C 10.084158 11.001230 10.734286 9.485973 8.414385 29 C 10.820544 11.834390 11.695282 10.506548 9.357652 30 C 10.279451 11.387145 11.408391 10.317637 9.086634 31 C 8.923396 10.050456 10.127076 9.085940 7.826834 32 H 8.961935 9.525567 9.241069 8.344350 7.703734 33 H 8.978486 10.028905 10.215445 9.381283 8.253507 34 H 5.150177 6.028428 5.845082 4.704535 3.519386 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088083 8.706859 7.420460 6.425485 42 H 11.895126 12.900318 12.735457 11.527316 10.398114 43 H 10.990082 12.147997 12.254046 11.213275 9.952432 44 H 6.707664 7.877604 8.207153 7.446416 6.198558 45 H 5.309624 6.355456 6.568354 5.797426 4.631597 46 H 6.363193 7.338797 7.212702 6.061487 4.841793 47 H 6.749456 7.894707 8.044350 7.084323 5.783777 48 H 7.780925 8.868493 8.852810 7.736622 6.467077 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140969 5.140133 5.716568 6.264153 6.259553 33 H 3.391190 4.303498 4.732756 4.444633 3.555360 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235021 8.256936 9.529088 9.938329 9.113066 37 H 8.325888 9.154311 10.513624 11.135343 10.472024 38 H 10.034659 10.647008 12.029411 12.830491 12.335097 39 H 8.102677 8.174861 9.471870 10.586617 10.537739 40 H 5.847130 6.099551 7.447753 8.446307 8.271507 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236261 4.262823 45 H 3.443816 4.433354 5.668931 6.124809 5.451845 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611343 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720945 0.000000 33 H 2.930129 4.152623 0.000000 34 H 4.416303 5.385348 5.244192 0.000000 35 H 2.803854 7.005388 4.399700 3.489749 0.000000 36 H 7.763245 9.346502 8.018281 5.252150 5.199634 37 H 9.097909 9.409839 9.050659 5.697519 6.828507 38 H 10.983877 10.346119 10.833153 7.058313 8.936544 39 H 9.378752 8.349666 9.753973 4.965076 8.038299 40 H 7.068458 7.169830 7.725708 2.692947 5.585120 41 H 3.358287 5.065738 5.002510 3.154101 4.414043 42 H 3.376724 6.948112 5.218363 6.904249 5.946840 43 H 2.129348 6.938545 3.783343 6.532513 4.530009 44 H 2.971427 5.153165 2.542292 3.533479 2.451456 45 H 4.131067 4.681265 3.705989 2.394665 3.255357 46 H 4.353229 7.438350 6.390432 2.554053 3.054014 47 H 4.500979 8.580173 6.691430 3.838813 2.508830 48 H 3.199623 7.596617 5.773575 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845172 10.139068 7.350630 5.424788 42 H 10.993526 12.213362 13.901187 11.568687 9.467836 43 H 9.609599 11.098051 13.062252 11.487154 9.183561 44 H 5.522787 6.718517 8.684807 7.984397 5.778431 45 H 4.826087 5.501524 7.205771 6.319716 4.273471 46 H 5.800389 6.802817 8.359023 6.286869 3.970158 47 H 5.429816 6.937261 8.818643 7.498671 5.131805 48 H 6.718286 8.072716 9.857304 7.990334 5.624782 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478133 7.181695 6.118547 1.767180 0.000000 46 H 3.372016 6.437114 6.187962 4.651480 4.331312 47 H 4.720724 6.816599 6.074779 4.767091 4.906076 48 H 3.316142 5.104180 4.705440 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972536470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574030354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000002 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000037 0.000005413 0.000002051 2 9 0.000002807 0.000004150 0.000001922 3 9 -0.000002528 -0.000002224 -0.000001186 4 8 -0.000001031 -0.000001282 -0.000000641 5 7 0.000004553 -0.000001235 0.000000098 6 7 0.000004396 -0.000003533 -0.000000743 7 7 0.000007146 -0.000002919 -0.000000147 8 7 -0.000001429 0.000001206 0.000000348 9 7 -0.000003601 -0.000007204 -0.000003225 10 6 0.000005946 -0.000004482 -0.000000985 11 6 0.000006127 -0.000000832 0.000000579 12 6 0.000002965 0.000000532 0.000000600 13 6 0.000000265 0.000000775 0.000000331 14 6 -0.000001065 0.000003038 0.000000995 15 6 -0.000003822 0.000003266 0.000000730 16 6 -0.000000798 0.000003005 0.000001039 17 6 -0.000000222 0.000003750 0.000001378 18 6 -0.000001052 0.000001592 0.000000464 19 6 -0.000002927 -0.000005869 -0.000002408 20 6 -0.000001615 -0.000000278 -0.000000344 21 6 -0.000000898 -0.000000112 -0.000000237 22 6 -0.000001534 -0.000001847 -0.000000859 23 6 -0.000002692 -0.000003849 -0.000001854 24 6 -0.000003296 -0.000004052 -0.000002129 25 6 -0.000002904 -0.000002244 -0.000001240 26 6 0.000000162 0.000000881 0.000000367 27 6 -0.000001159 -0.000000760 -0.000000451 28 6 -0.000001272 -0.000000589 -0.000000387 29 6 0.000000012 0.000001068 0.000000415 30 6 0.000001394 0.000002689 0.000001193 31 6 0.000001423 0.000002566 0.000001159 32 1 0.000006289 -0.000006397 -0.000001603 33 1 0.000006542 0.000000875 0.000001204 34 1 -0.000001266 -0.000001127 -0.000000575 35 1 -0.000000104 0.000004576 0.000001717 36 1 0.000000064 0.000004575 0.000001725 37 1 0.000000087 0.000001370 0.000000545 38 1 -0.000000837 -0.000001774 -0.000000753 39 1 -0.000004245 -0.000005624 -0.000002688 40 1 -0.000003365 -0.000002425 -0.000001348 41 1 -0.000002148 -0.000002123 -0.000001085 42 1 -0.000000095 0.000001119 0.000000423 43 1 0.000002380 0.000004065 0.000001850 44 1 0.000003914 0.000002232 0.000001358 45 1 0.000002981 0.000000074 0.000000424 46 1 -0.000004809 0.000001720 0.000000016 47 1 -0.000004761 0.000004838 0.000001205 48 1 -0.000004015 0.000003402 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007204 RMS 0.000002680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000048 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 2.46D-11 DEPred=-3.52D-12 R=-6.98D+00 Trust test=-6.98D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.74822994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 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-0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 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 0.000056 0.000004 NO Predicted change in Energy=-3.620557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902456 8.102839 6.706410 2 9 0 -1.699260 11.030210 3.033337 3 9 0 2.320416 9.171554 -0.075001 4 8 0 1.177581 8.315580 4.491130 5 7 0 1.079855 11.286272 4.981153 6 7 0 2.365031 11.070251 5.328326 7 7 0 2.159994 13.023982 4.212442 8 7 0 -0.480229 7.326224 6.511743 9 7 0 3.576370 4.014644 12.029210 10 6 0 2.968619 12.139576 4.846917 11 6 0 0.978618 12.447410 4.314628 12 6 0 0.046907 10.313629 5.240533 13 6 0 0.063551 9.133595 4.239014 14 6 0 -1.257829 8.318820 4.395546 15 6 0 -1.261739 7.089075 3.486852 16 6 0 -1.427506 7.895016 5.824000 17 6 0 -2.170459 7.374809 8.072020 18 6 0 -0.877066 7.027918 7.795428 19 6 0 2.820373 4.524987 11.313541 20 6 0 0.069200 6.385526 8.712606 21 6 0 -0.208813 6.272097 10.078864 22 6 0 0.686791 5.661104 10.934427 23 6 0 1.889666 5.153252 10.432881 24 6 0 2.180781 5.263889 9.070562 25 6 0 1.275275 5.874619 8.223268 26 6 0 0.192237 9.629925 2.811446 27 6 0 1.221012 9.172596 1.994423 28 6 0 1.316965 9.629085 0.693057 29 6 0 0.422664 10.534051 0.153060 30 6 0 -0.605848 11.000371 0.960029 31 6 0 -0.699042 10.542232 2.258836 32 1 0 4.029096 12.289064 4.964726 33 1 0 0.039477 12.822872 3.943814 34 1 0 0.993770 7.855452 5.327929 35 1 0 -2.085062 8.974384 4.124956 36 1 0 -2.727342 7.232039 8.981690 37 1 0 -1.126546 6.674964 10.482821 38 1 0 0.465345 5.580050 11.988526 39 1 0 3.109721 4.870482 8.684168 40 1 0 1.494123 5.955079 7.169092 41 1 0 1.937951 8.466321 2.381111 42 1 0 0.532949 10.865658 -0.868440 43 1 0 -1.330819 11.713282 0.596422 44 1 0 -0.907571 10.831372 5.208808 45 1 0 0.198803 9.920664 6.242960 46 1 0 -0.410944 6.452186 3.721418 47 1 0 -2.176967 6.517107 3.627393 48 1 0 -1.197002 7.386897 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848571 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647517 4.215518 4.784174 0.000000 5 N 5.382337 3.403386 5.619227 3.012421 0.000000 6 N 6.200892 4.667658 5.727389 3.114346 1.348655 7 N 7.487718 4.501028 5.766203 4.817868 2.185693 8 N 2.551119 5.225405 7.391485 2.794644 4.523112 9 N 9.328490 12.568857 13.216772 9.004160 10.429970 10 C 7.363591 5.129216 5.783994 4.237611 2.076915 11 C 6.297511 3.289558 5.639192 4.140382 1.342665 12 C 3.966752 2.904187 5.893053 2.415000 1.442322 13 C 3.993457 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789368 2.437287 3.822757 15 C 3.753028 3.991196 5.464005 2.909153 5.033136 16 C 1.731274 4.206078 7.104554 2.956332 4.300915 17 C 1.711941 6.242781 9.474714 4.991713 5.951264 18 C 2.538429 6.274699 8.761433 4.098540 5.466558 19 C 8.171748 11.458917 12.310135 7.975754 9.425684 20 C 3.975516 7.546829 9.489571 4.772261 6.241993 21 C 4.688367 8.631369 10.858399 6.109066 7.265623 22 C 6.059777 9.846205 11.670454 6.985928 8.199907 23 C 6.749154 10.108030 11.258236 6.768440 8.245669 24 C 6.283960 9.206153 9.946389 5.593784 7.362363 25 C 4.971847 7.897047 8.990181 4.460570 6.311535 26 C 5.203831 2.363852 3.615359 2.349413 2.870362 27 C 6.352179 3.613594 2.343332 2.640059 3.661709 28 C 7.502889 4.066654 1.343935 4.021204 4.603288 29 C 7.740387 3.611749 2.347312 4.930554 4.930337 30 C 6.833080 2.344152 3.602621 4.780941 4.369528 31 C 5.530513 1.355880 4.054957 3.669173 3.336028 32 H 8.282774 6.174871 6.167438 4.913655 3.115106 33 H 6.210122 2.658159 5.889455 4.680868 2.125936 34 H 4.140288 4.753594 5.716972 0.972490 3.449375 35 H 2.844579 2.359427 6.089889 3.348574 4.011808 36 H 2.442511 7.132037 10.548233 6.048769 6.850974 37 H 4.410665 8.648178 11.383414 6.625782 7.510041 38 H 6.753318 10.704446 12.722769 8.012574 9.057696 39 H 7.106753 9.643673 9.790059 5.760506 7.680823 40 H 4.914962 7.284169 7.969025 3.583803 5.777569 41 H 6.501528 4.497581 2.583818 2.247903 3.930480 42 H 8.764332 4.498188 2.587387 5.970213 5.890141 43 H 7.268926 2.557516 4.499190 5.745015 5.021907 44 H 3.696926 2.323571 6.410424 3.345464 2.051493 45 H 3.624511 3.890426 6.706641 2.569671 2.057497 46 H 4.224034 4.805364 5.409999 2.566730 5.213233 47 H 3.538534 4.577030 6.401583 3.903016 5.931651 48 H 4.648378 3.725027 4.678876 3.271169 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849094 6.687452 0.000000 9 N 9.805651 12.011502 7.606905 0.000000 10 C 1.318912 1.355953 6.150980 10.861363 0.000000 11 C 2.201429 1.318532 5.760390 11.720693 2.082834 12 C 2.440058 3.587216 3.289139 9.910624 3.467768 13 C 3.199069 4.419376 2.954249 9.961462 4.224320 14 C 4.643874 5.818384 2.463371 10.008409 5.715311 15 C 5.691595 6.888966 3.133203 10.287435 6.727055 16 C 4.971031 6.463248 1.301479 8.865704 6.188449 17 C 6.461797 8.097057 2.300805 7.744424 7.714559 18 C 5.739185 7.616713 1.376340 6.843817 7.043583 19 C 8.880914 11.094803 6.465151 1.159381 9.991055 20 C 6.218588 8.288064 2.455725 5.377842 7.513939 21 C 7.225965 9.252790 3.729505 4.819497 8.479190 22 C 7.968923 10.078065 4.867719 3.501293 9.177969 23 C 7.829006 10.035703 5.070851 2.586439 9.009764 24 C 6.910291 9.155371 4.228682 3.501697 8.107708 25 C 6.046722 8.245171 2.849258 4.820762 7.315520 26 C 3.623569 4.165871 4.410379 11.311539 4.260256 27 C 4.003097 4.542518 5.168122 11.526020 4.471445 28 C 4.965996 4.962065 6.510774 12.850495 5.126897 29 C 5.553708 5.069186 7.179012 13.910121 5.576010 30 C 5.283278 4.724730 6.658578 13.741110 5.402083 31 C 4.369109 4.260252 5.336459 12.503950 4.764600 32 H 2.094475 2.144663 6.881646 10.889350 1.077422 33 H 3.224400 2.146904 6.089129 12.468686 3.140440 34 H 3.495038 5.414619 1.963204 8.144249 4.741848 35 H 5.063999 5.867487 3.314917 10.914581 6.006610 36 H 7.349231 8.954238 3.340512 7.705569 8.580456 37 H 7.620924 9.509418 4.075700 5.620147 8.854139 38 H 8.837951 10.897314 5.825666 3.482905 10.014806 39 H 7.088962 9.347614 4.861876 3.484183 8.220957 40 H 5.505623 7.691200 2.492030 5.632210 6.768651 41 H 3.955872 4.916843 4.920319 10.751171 4.542607 42 H 6.465160 5.755085 8.247498 14.918049 6.341976 43 H 6.038519 5.194160 7.413555 14.630727 6.060825 44 H 3.283485 3.900031 3.763817 10.634444 4.106971 45 H 2.617374 4.195218 2.695264 8.931390 3.813710 46 H 5.622696 7.073848 2.924834 9.532035 6.710782 47 H 6.652371 7.841615 3.442828 10.485883 7.718578 48 H 5.881053 6.795665 4.132951 11.228277 6.761996 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438667 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866529 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892061 2.503900 1.499627 2.477757 17 C 7.054500 4.644427 4.772428 3.903910 4.683074 18 C 6.703017 4.263462 4.238717 3.656583 4.326146 19 C 10.730408 8.836397 8.881908 8.881642 9.192130 20 C 7.544249 5.242688 5.250233 4.912803 5.438280 21 C 8.530587 6.309424 6.508934 6.131037 6.725380 22 C 9.484770 7.380777 7.568037 7.321336 7.829575 23 C 9.563878 7.548889 7.585632 7.508459 7.869313 24 C 8.698683 6.687482 6.542259 6.558385 6.808823 25 C 7.652911 5.487294 5.288051 5.200210 5.508628 26 C 3.288795 2.527654 1.516856 2.516161 3.004353 27 C 4.020760 3.635617 2.525752 3.555134 3.568257 28 C 4.601435 4.770868 3.793463 4.696252 4.572380 29 C 4.613965 5.106090 4.334196 5.072474 5.081264 30 C 3.982184 4.384110 3.832060 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453790 5.119491 6.636142 7.564188 33 H 1.077247 2.824507 3.701147 4.708880 5.897322 34 H 4.702456 2.635682 1.919556 2.480675 3.010684 35 H 4.635086 2.753794 2.157521 1.089632 2.153933 36 H 7.919325 5.584703 5.822197 4.936929 5.688732 37 H 8.706289 6.488333 6.815155 6.306696 7.009519 38 H 10.310810 8.253319 8.534873 8.253698 8.805591 39 H 9.002462 7.132132 6.871149 7.025582 7.144502 40 H 7.110842 4.981037 4.553555 4.566516 4.737047 41 H 4.528562 3.894212 2.722211 3.780572 3.654790 42 H 5.437348 6.153091 5.413544 6.115785 6.037553 43 H 4.438186 5.042313 4.676272 5.095198 5.453682 44 H 2.639858 1.086321 2.183122 2.664018 4.134652 45 H 3.272770 1.087361 2.157214 2.846159 4.212744 46 H 6.182677 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686301 3.498573 2.163572 1.088366 48 H 5.818017 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715999 6.598284 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714122 3.015203 2.496379 3.708475 1.398864 22 C 5.964652 4.392497 3.763926 2.446766 2.417166 23 C 6.305766 5.195535 4.257386 1.427059 2.791405 24 C 5.521117 4.938254 3.753424 2.446633 2.417639 25 C 4.140473 3.761187 2.479056 3.709262 1.398247 26 C 3.835227 6.192053 5.723104 10.259294 6.735351 27 C 4.828304 7.188275 6.530944 10.535852 7.363994 28 C 6.071713 8.467171 7.875500 11.878835 8.740181 29 C 6.522821 8.911511 8.508117 12.900163 9.518457 30 C 5.828943 8.134687 7.910539 12.683249 9.047372 31 C 4.499867 6.781648 6.560178 11.427213 7.714891 32 H 7.058365 8.499392 7.730651 10.101949 8.036115 33 H 5.474569 7.183823 7.018296 11.441205 8.011348 34 H 2.471888 4.215851 3.205212 7.089149 3.804149 35 H 2.117586 4.259725 4.326702 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718731 2.721930 4.570632 2.155747 38 H 6.851520 5.050508 4.634702 2.667381 3.396671 39 H 6.157499 5.875941 4.619400 2.667713 3.397195 40 H 3.756134 4.032378 2.676904 4.580454 2.144324 41 H 4.848318 7.103301 6.269622 9.803117 6.921689 42 H 7.580030 9.971272 9.580135 13.922539 10.586930 43 H 6.474263 8.684003 8.601407 13.555834 9.809051 44 H 3.044828 4.662692 4.599760 9.536028 5.744234 45 H 2.631285 3.929408 3.454798 7.854728 4.314296 46 H 2.745179 4.782767 4.140808 8.473242 5.014672 47 H 2.699149 4.526633 4.395814 9.381835 5.560753 48 H 3.427842 5.713696 5.375107 10.150681 6.475191 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015686 9.054222 9.000452 7.886261 6.675560 27 C 8.707209 9.619752 9.370688 8.140693 7.048269 28 C 10.084183 11.001256 10.734302 9.485974 8.414382 29 C 10.820564 11.834409 11.695290 10.506541 9.357644 30 C 10.279464 11.387155 11.408388 10.317619 9.086616 31 C 8.923408 10.050463 10.127068 9.085917 7.826811 32 H 8.962042 9.525660 9.241087 8.344294 7.703683 33 H 8.978483 10.028889 10.215394 9.381202 8.253432 34 H 5.150204 6.028450 5.845087 4.704518 3.519365 35 H 6.802331 8.064112 8.377914 7.511605 6.139754 36 H 2.910029 4.235247 5.267264 5.288779 4.294035 37 H 1.080610 2.126041 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136546 1.079655 41 H 8.287257 9.088117 8.706880 7.420465 6.425485 42 H 11.895146 12.900338 12.735467 11.527312 10.398109 43 H 10.990091 12.148002 12.254037 11.213253 9.952411 44 H 6.707660 7.877586 8.207101 7.446336 6.198482 45 H 5.309648 6.355458 6.568308 5.797337 4.631510 46 H 6.363208 7.338823 7.212750 6.061553 4.841856 47 H 6.749455 7.894719 8.044393 7.084392 5.783842 48 H 7.780934 8.868512 8.852846 7.736672 6.467122 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140926 5.140079 5.716493 6.264068 6.259475 33 H 3.391240 4.303565 4.732829 4.444699 3.555408 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235033 8.256946 9.529096 9.938336 9.113073 37 H 8.325922 9.154349 10.513661 11.135375 10.472051 38 H 10.034683 10.647042 12.029445 12.830518 12.335116 39 H 8.102646 8.174845 9.471860 10.586599 10.537709 40 H 5.847091 6.099525 7.447733 8.446284 8.271476 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196984 5.175525 5.236269 4.262831 45 H 3.443815 4.433349 5.668926 6.124805 5.451843 46 H 3.360045 3.611983 4.716919 5.485408 5.324401 47 H 3.996065 4.611342 5.522888 5.913113 5.448202 48 H 2.664159 3.039033 3.795497 4.215040 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720887 0.000000 33 H 2.930168 4.152622 0.000000 34 H 4.416303 5.385354 5.244208 0.000000 35 H 2.803854 7.005373 4.399698 3.489751 0.000000 36 H 7.763255 9.346601 8.018286 5.252169 5.199631 37 H 9.097936 9.410003 9.050691 5.697561 6.828510 38 H 10.983893 10.346254 10.833155 7.058345 8.936544 39 H 9.378716 8.349543 9.753865 4.965041 8.038296 40 H 7.068419 7.169706 7.725607 2.692889 5.585118 41 H 3.358287 5.065700 5.002578 3.154105 4.414041 42 H 3.376724 6.948018 5.218428 6.904251 5.946839 43 H 2.129348 6.938464 3.783375 6.532513 4.530010 44 H 2.971434 5.153167 2.542280 3.533466 2.451453 45 H 4.131067 4.681276 3.705978 2.394651 3.255370 46 H 4.353231 7.438341 6.390460 2.554066 3.054014 47 H 4.500982 8.580161 6.691444 3.838823 2.508830 48 H 3.199626 7.596587 5.773607 3.653539 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264128 0.000000 38 H 4.686510 2.449510 0.000000 39 H 6.303711 4.943407 4.291270 0.000000 40 H 4.768322 4.285667 4.942264 2.466164 0.000000 41 H 8.176555 8.845215 10.139110 7.350621 5.424766 42 H 10.993531 12.213393 13.901215 11.568674 9.467817 43 H 9.609606 11.098075 13.062265 11.487121 9.183528 44 H 5.522807 6.718548 8.684806 7.984295 5.778328 45 H 4.826145 5.501595 7.205796 6.319595 4.273340 46 H 5.800373 6.802815 8.359041 6.286951 3.970245 47 H 5.429782 6.937233 8.818641 7.498761 5.131901 48 H 6.718268 8.072711 9.857315 7.990397 5.624843 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656859 6.245736 4.714977 0.000000 45 H 4.478128 7.181690 6.118547 1.767179 0.000000 46 H 3.372013 6.437116 6.187964 4.651476 4.331317 47 H 4.720721 6.816601 6.074783 4.767087 4.906085 48 H 3.316140 5.104182 4.705444 4.427652 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972767795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574261659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000010 -0.000023 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2569. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3531 3333. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 5 cycles NFock= 5 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 0.000000107 0.000005389 0.000002074 2 9 0.000002750 0.000004136 0.000002009 3 9 -0.000002616 -0.000002178 -0.000001115 4 8 -0.000000931 -0.000001223 -0.000000545 5 7 0.000004450 -0.000001164 0.000000355 6 7 0.000004484 -0.000003631 -0.000000891 7 7 0.000007006 -0.000002974 -0.000000135 8 7 -0.000001354 0.000001137 0.000000231 9 7 -0.000003516 -0.000007250 -0.000003197 10 6 0.000005917 -0.000004453 -0.000000808 11 6 0.000006226 -0.000000872 0.000000179 12 6 0.000003045 0.000000620 0.000000618 13 6 0.000000264 0.000000763 0.000000372 14 6 -0.000001041 0.000003085 0.000001010 15 6 -0.000003862 0.000003256 0.000000731 16 6 -0.000000982 0.000003039 0.000001044 17 6 -0.000000318 0.000003885 0.000001464 18 6 -0.000001102 0.000001575 0.000000361 19 6 -0.000003355 -0.000005628 -0.000002711 20 6 -0.000001597 -0.000000295 -0.000000276 21 6 -0.000000888 -0.000000120 -0.000000110 22 6 -0.000001307 -0.000001915 -0.000000917 23 6 -0.000002528 -0.000003930 -0.000001784 24 6 -0.000003391 -0.000004097 -0.000001916 25 6 -0.000002736 -0.000002350 -0.000001239 26 6 0.000000223 0.000000814 0.000000355 27 6 -0.000001130 -0.000000783 -0.000000469 28 6 -0.000001157 -0.000000653 -0.000000501 29 6 -0.000000001 0.000001068 0.000000446 30 6 0.000001344 0.000002713 0.000001183 31 6 0.000001408 0.000002604 0.000001080 32 1 0.000006302 -0.000006391 -0.000001554 33 1 0.000006566 0.000000883 0.000001191 34 1 -0.000001284 -0.000001122 -0.000000641 35 1 -0.000000094 0.000004572 0.000001701 36 1 0.000000082 0.000004554 0.000001751 37 1 0.000000098 0.000001440 0.000000540 38 1 -0.000000833 -0.000001731 -0.000000777 39 1 -0.000004305 -0.000005637 -0.000002693 40 1 -0.000003402 -0.000002446 -0.000001376 41 1 -0.000002156 -0.000002090 -0.000001054 42 1 -0.000000077 0.000001116 0.000000409 43 1 0.000002376 0.000004055 0.000001859 44 1 0.000003867 0.000002271 0.000001379 45 1 0.000002983 -0.000000006 0.000000396 46 1 -0.000004797 0.000001713 0.000000014 47 1 -0.000004743 0.000004864 0.000001216 48 1 -0.000003995 0.000003387 0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007250 RMS 0.000002682 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 0.000000044 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -1.64D-11 DEPred=-3.62D-11 R= 4.52D-01 Trust test= 4.52D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.37777724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52851 0.47149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 0.00000 -0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 R33 2.64347 0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R37 2.64317 -0.00000 -0.00000 0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 -0.00000 0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R48 2.62290 0.00000 -0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 -0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 -0.00000 0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 -0.00000 0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 -0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 -0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 -0.00000 -0.00000 -0.00000 1.91379 A22 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 0.00000 1.86726 A24 1.90085 -0.00000 -0.00000 0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 -0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 -0.00000 0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 -0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 -0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 -0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 -0.00000 0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 -0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 -0.00000 -0.00000 -0.00000 2.14660 A42 1.92941 -0.00000 -0.00000 0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 -0.00000 0.00000 2.10537 A44 2.24828 -0.00000 -0.00000 0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 0.00000 1.98931 A46 2.08560 -0.00000 -0.00000 0.00000 -0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 -0.00000 0.00000 2.11564 A49 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 0.00000 2.07557 A51 2.10835 -0.00000 -0.00000 0.00000 -0.00000 2.10835 A52 2.09863 0.00000 -0.00000 0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 0.00000 2.07612 A54 2.08999 0.00000 -0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 -0.00000 0.00000 2.09323 A57 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 -0.00000 0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 0.00000 2.09436 A60 2.08984 0.00000 -0.00000 0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 -0.00000 -0.00000 0.00000 -0.00000 2.10825 A64 2.08211 -0.00000 -0.00000 0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 0.00000 2.09281 A66 2.10358 0.00000 -0.00000 0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 -0.00000 0.00000 2.13474 A68 2.04485 0.00000 -0.00000 0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 0.00000 2.08940 A70 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 -0.00000 0.00000 2.06848 A73 2.07457 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-0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 0.00000 -0.00458 D118 3.13410 0.00000 -0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 -0.00000 0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 -0.00000 0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.105858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102863 6.706419 2 9 0 -1.699272 11.030199 3.033323 3 9 0 2.320429 9.171557 -0.074991 4 8 0 1.177584 8.315598 4.491141 5 7 0 1.079841 11.286283 4.981158 6 7 0 2.365010 11.070273 5.328364 7 7 0 2.159990 13.023985 4.212443 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576367 4.014612 12.029191 10 6 0 2.968604 12.139593 4.846952 11 6 0 0.978614 12.447410 4.314610 12 6 0 0.046892 10.313640 5.240530 13 6 0 0.063549 9.133603 4.239015 14 6 0 -1.257827 8.318819 4.395546 15 6 0 -1.261725 7.089070 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170449 7.374832 8.072029 18 6 0 -0.877061 7.027925 7.795430 19 6 0 2.820371 4.524962 11.313526 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208794 6.272122 10.078868 22 6 0 0.686809 5.661121 10.934426 23 6 0 1.889665 5.153236 10.432871 24 6 0 2.180765 5.263848 9.070546 25 6 0 1.275261 5.874587 8.223256 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221018 9.172601 1.994429 28 6 0 1.316972 9.629084 0.693061 29 6 0 0.422666 10.534040 0.153056 30 6 0 -0.605852 11.000357 0.960018 31 6 0 -0.699048 10.542224 2.258828 32 1 0 4.029078 12.289088 4.964784 33 1 0 0.039480 12.822861 3.943768 34 1 0 0.993770 7.855465 5.327936 35 1 0 -2.085064 8.974376 4.124950 36 1 0 -2.727327 7.232070 8.981702 37 1 0 -1.126512 6.675017 10.482832 38 1 0 0.465376 5.580087 11.988529 39 1 0 3.109690 4.870415 8.684145 40 1 0 1.494095 5.955028 7.169076 41 1 0 1.937961 8.466334 2.381123 42 1 0 0.532952 10.865643 -0.868445 43 1 0 -1.330827 11.713261 0.596406 44 1 0 -0.907588 10.831380 5.208794 45 1 0 0.198779 9.920679 6.242960 46 1 0 -0.410926 6.452188 3.721429 47 1 0 -2.176949 6.517096 3.627397 48 1 0 -1.196985 7.386888 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848563 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382314 3.403397 5.619232 3.012414 0.000000 6 N 6.200859 4.667676 5.727421 3.114348 1.348655 7 N 7.487698 4.501045 5.766197 4.817853 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523118 9 N 9.328490 12.568869 13.216758 9.004157 10.429986 10 C 7.363562 5.129237 5.784020 4.237605 2.076915 11 C 6.297497 3.289568 5.639173 4.140365 1.342665 12 C 3.966731 2.904188 5.893054 2.414999 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753041 3.991195 5.464004 2.909155 5.033136 16 C 1.731274 4.206079 7.104553 2.956331 4.300911 17 C 1.711941 6.242778 9.474710 4.991705 5.951245 18 C 2.538429 6.274702 8.761428 4.098535 5.466553 19 C 8.171747 11.458929 12.310122 7.975752 9.425699 20 C 3.975516 7.546836 9.489563 4.772257 6.241995 21 C 4.688368 8.631369 10.858386 6.109053 7.265606 22 C 6.059777 9.846208 11.670439 6.985917 8.199898 23 C 6.749154 10.108040 11.258224 6.768437 8.245680 24 C 6.283958 9.206169 9.946383 5.593791 7.362394 25 C 4.971845 7.897062 8.990177 4.460578 6.311564 26 C 5.203826 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603294 29 C 7.740385 3.611749 2.347312 4.930554 4.930346 30 C 6.833076 2.344152 3.602621 4.780941 4.369540 31 C 5.530507 1.355880 4.054957 3.669173 3.336038 32 H 8.282741 6.174895 6.167480 4.913653 3.115106 33 H 6.210117 2.658159 5.889412 4.680846 2.125935 34 H 4.140280 4.753595 5.716970 0.972490 3.449373 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442511 7.132033 10.548229 6.048761 6.850951 37 H 4.410667 8.648170 11.383397 6.625762 7.510006 38 H 6.753319 10.704445 12.722751 8.012559 9.057676 39 H 7.106751 9.643695 9.790057 5.760521 7.680870 40 H 4.914959 7.284189 7.969027 3.583826 5.777618 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890151 43 H 7.268921 2.557516 4.499190 5.745015 5.021920 44 H 3.696911 2.323568 6.410420 3.345464 2.051494 45 H 3.624479 3.890424 6.706644 2.569672 2.057496 46 H 4.224046 4.805363 5.409998 2.566732 5.213231 47 H 3.538556 4.577029 6.401582 3.903018 5.931652 48 H 4.648390 3.725026 4.678875 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687454 0.000000 9 N 9.805653 12.011515 7.606904 0.000000 10 C 1.318912 1.355953 6.150977 10.861365 0.000000 11 C 2.201430 1.318532 5.760398 11.720715 2.082834 12 C 2.440057 3.587216 3.289150 9.910645 3.467768 13 C 3.199077 4.419372 2.954252 9.961466 4.224324 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691602 6.888964 3.133193 10.287415 6.727059 16 C 4.971022 6.463245 1.301480 8.865702 6.188441 17 C 6.461762 8.097039 2.300805 7.744424 7.714528 18 C 5.739165 7.616706 1.376340 6.843816 7.043565 19 C 8.880914 11.094814 6.465149 1.159381 9.991054 20 C 6.218574 8.288063 2.455724 5.377842 7.513926 21 C 7.225926 9.252769 3.729503 4.819497 8.479152 22 C 7.968891 10.078050 4.867718 3.501293 9.177937 23 C 7.829002 10.035711 5.070850 2.586439 9.009760 24 C 6.910315 9.155399 4.228682 3.501697 8.107731 25 C 6.046744 8.245197 2.849258 4.820761 7.315541 26 C 3.623592 4.165871 4.410380 11.311540 4.260273 27 C 4.003124 4.542512 5.168121 11.526013 4.471464 28 C 4.966028 4.962064 6.510772 12.850487 5.126924 29 C 5.553742 5.069195 7.179011 13.910117 5.576043 30 C 5.283308 4.724745 6.658580 13.741113 5.402115 31 C 4.369134 4.260264 5.336462 12.503955 4.764625 32 H 2.094474 2.144663 6.881641 10.889342 1.077422 33 H 3.224400 2.146904 6.089141 12.468717 3.140440 34 H 3.495038 5.414610 1.963203 8.144248 4.741843 35 H 5.064004 5.867492 3.314918 10.914581 6.006617 36 H 7.349189 8.954216 3.340512 7.705569 8.580418 37 H 7.620863 9.509378 4.075697 5.620147 8.854079 38 H 8.837905 10.897287 5.825664 3.482906 10.014759 39 H 7.089010 9.347661 4.861876 3.484182 8.221004 40 H 5.505674 7.691245 2.492030 5.632210 6.768699 41 H 3.955894 4.916830 4.920316 10.751159 4.542617 42 H 6.465195 5.755095 8.247496 14.918044 6.342012 43 H 6.038549 5.194182 7.413557 14.630733 6.060859 44 H 3.283483 3.900034 3.763834 10.634473 4.106971 45 H 2.617367 4.195219 2.695275 8.931417 3.813706 46 H 5.622701 7.073841 2.924821 9.532009 6.710783 47 H 6.652375 7.841615 3.442816 10.485858 7.718582 48 H 5.881067 6.795665 4.132943 11.228256 6.762007 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054491 4.644414 4.772422 3.903910 4.683080 18 C 6.703018 4.263464 4.238715 3.656582 4.326142 19 C 10.730428 8.836417 8.881911 8.881638 9.192111 20 C 7.544257 5.242697 5.250234 4.912802 5.438270 21 C 8.530579 6.309418 6.508926 6.131035 6.725376 22 C 9.484768 7.380778 7.568032 7.321333 7.829566 23 C 9.563895 7.548906 7.585635 7.508456 7.869296 24 C 8.698715 6.687513 6.542270 6.558382 6.808800 25 C 7.652941 5.487325 5.288063 5.200208 5.508606 26 C 3.288784 2.527655 1.516856 2.516161 3.004353 27 C 4.020743 3.635618 2.525752 3.555134 3.568256 28 C 4.601419 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106091 4.334196 5.072473 5.081262 30 C 3.982183 4.384111 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701132 4.708876 5.897310 34 H 4.702448 2.635686 1.919557 2.480673 3.010680 35 H 4.635090 2.753793 2.157521 1.089632 2.153933 36 H 7.919313 5.584687 5.822190 4.936930 5.688740 37 H 8.706264 6.488311 6.815140 6.306693 7.009521 38 H 10.310799 8.253312 8.534865 8.253695 8.805586 39 H 9.002509 7.132175 6.871166 7.025580 7.144474 40 H 7.110887 4.981083 4.553576 4.566514 4.737017 41 H 4.528541 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037551 43 H 4.438191 5.042315 4.676273 5.095197 5.453680 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182667 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723103 10.259295 6.735350 27 C 4.828303 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467167 7.875497 11.878828 8.740176 29 C 6.522820 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683252 9.047373 31 C 4.499867 6.781644 6.560178 11.427218 7.714893 32 H 7.058356 8.499354 7.730627 10.101939 8.036094 33 H 5.474573 7.183826 7.018307 11.441234 8.011365 34 H 2.471885 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756133 4.032375 2.676903 4.580454 2.144324 41 H 4.848316 7.103296 6.269616 9.803106 6.921681 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684001 8.601408 13.555839 9.809053 44 H 3.044833 4.662688 4.599771 9.536055 5.744252 45 H 2.631277 3.929386 3.454796 7.854753 4.314306 46 H 2.745179 4.782772 4.140801 8.473218 5.014658 47 H 2.699150 4.526644 4.395811 9.381812 5.560741 48 H 3.427842 5.713702 5.375103 10.150662 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000452 7.886268 6.675568 27 C 8.707198 9.619741 9.370682 8.140694 7.048271 28 C 10.084172 11.001245 10.734295 9.485972 8.414382 29 C 10.820556 11.834401 11.695286 10.506544 9.357647 30 C 10.279459 11.387152 11.408390 10.317627 9.086623 31 C 8.923404 10.050461 10.127072 9.085927 7.826821 32 H 8.961992 9.525615 9.241074 8.344312 7.703699 33 H 8.978490 10.028901 10.215419 9.381238 8.253465 34 H 5.150193 6.028441 5.845085 4.704525 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287243 9.088102 8.706870 7.420461 6.425484 42 H 11.895137 12.900329 12.735462 11.527313 10.398110 43 H 10.990088 12.148001 12.254042 11.213263 9.952420 44 H 6.707665 7.877598 8.207126 7.446373 6.198517 45 H 5.309640 6.355459 6.568330 5.797377 4.631549 46 H 6.363200 7.338810 7.212728 6.061523 4.841828 47 H 6.749454 7.894712 8.044373 7.084361 5.783813 48 H 7.780929 8.868503 8.852830 7.736649 6.467101 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140949 5.140107 5.716533 6.264113 6.259517 33 H 3.391212 4.303529 4.732789 4.444663 3.555382 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529092 9.938333 9.113070 37 H 8.325909 9.154333 10.513645 11.135362 10.472040 38 H 10.034674 10.647028 12.029431 12.830507 12.335109 39 H 8.102659 8.174851 9.471863 10.586606 10.537721 40 H 5.847107 6.099534 7.447740 8.446292 8.271488 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236265 4.262827 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360044 3.611982 4.716918 5.485406 5.324399 47 H 3.996064 4.611341 5.522887 5.913111 5.448200 48 H 2.664159 3.039033 3.795495 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720918 0.000000 33 H 2.930146 4.152623 0.000000 34 H 4.416303 5.385350 5.244199 0.000000 35 H 2.803854 7.005381 4.399699 3.489750 0.000000 36 H 7.763251 9.346554 8.018288 5.252160 5.199632 37 H 9.097926 9.409929 9.050684 5.697543 6.828509 38 H 10.983887 10.346192 10.833160 7.058332 8.936544 39 H 9.378731 8.349589 9.753910 4.965056 8.038297 40 H 7.068435 7.169753 7.725649 2.692913 5.585118 41 H 3.358287 5.065720 5.002541 3.154103 4.414042 42 H 3.376724 6.948068 5.218392 6.904250 5.946839 43 H 2.129348 6.938507 3.783357 6.532513 4.530010 44 H 2.971430 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705985 2.394658 3.255363 46 H 4.353230 7.438345 6.390445 2.554060 3.054014 47 H 4.500980 8.580167 6.691437 3.838818 2.508830 48 H 3.199624 7.596602 5.773590 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264135 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845196 10.139092 7.350623 5.424774 42 H 10.993529 12.213381 13.901204 11.568678 9.467824 43 H 9.609603 11.098066 13.062261 11.487135 9.183541 44 H 5.522800 6.718539 8.684810 7.984341 5.778373 45 H 4.826119 5.501567 7.205788 6.319649 4.273397 46 H 5.800380 6.802814 8.359032 6.286914 3.970207 47 H 5.429796 6.937243 8.818640 7.498721 5.131859 48 H 6.718276 8.072712 9.857309 7.990369 5.624816 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245732 4.714973 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372013 6.437114 6.187963 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767089 4.906080 48 H 3.316140 5.104180 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972401812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573895687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000008 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3555 3307. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000194 0.000005370 0.000002043 2 9 0.000002811 0.000004139 0.000001926 3 9 -0.000002532 -0.000002215 -0.000001192 4 8 -0.000001034 -0.000001242 -0.000000586 5 7 0.000004574 -0.000001118 0.000000131 6 7 0.000004329 -0.000003564 -0.000000794 7 7 0.000007005 -0.000002869 -0.000000161 8 7 -0.000001374 0.000001230 0.000000147 9 7 -0.000003617 -0.000007186 -0.000003253 10 6 0.000006017 -0.000004550 -0.000000907 11 6 0.000006139 -0.000000934 0.000000506 12 6 0.000003041 0.000000579 0.000000608 13 6 0.000000254 0.000000745 0.000000248 14 6 -0.000001080 0.000003062 0.000001068 15 6 -0.000003847 0.000003284 0.000000739 16 6 -0.000000967 0.000003057 0.000000960 17 6 -0.000000361 0.000003830 0.000001396 18 6 -0.000001109 0.000001561 0.000000572 19 6 -0.000002959 -0.000005864 -0.000002409 20 6 -0.000001583 -0.000000301 -0.000000287 21 6 -0.000000909 -0.000000116 -0.000000158 22 6 -0.000001489 -0.000001856 -0.000000876 23 6 -0.000002682 -0.000003849 -0.000001882 24 6 -0.000003306 -0.000004075 -0.000002073 25 6 -0.000002813 -0.000002290 -0.000001258 26 6 0.000000198 0.000000874 0.000000303 27 6 -0.000001235 -0.000000734 -0.000000374 28 6 -0.000001183 -0.000000672 -0.000000361 29 6 -0.000000010 0.000001105 0.000000375 30 6 0.000001314 0.000002721 0.000001249 31 6 0.000001473 0.000002504 0.000001192 32 1 0.000006319 -0.000006381 -0.000001588 33 1 0.000006587 0.000000869 0.000001214 34 1 -0.000001246 -0.000001132 -0.000000601 35 1 -0.000000072 0.000004545 0.000001722 36 1 0.000000079 0.000004561 0.000001744 37 1 0.000000096 0.000001398 0.000000538 38 1 -0.000000829 -0.000001760 -0.000000753 39 1 -0.000004266 -0.000005632 -0.000002685 40 1 -0.000003381 -0.000002429 -0.000001379 41 1 -0.000002156 -0.000002101 -0.000001092 42 1 -0.000000083 0.000001126 0.000000388 43 1 0.000002380 0.000004066 0.000001842 44 1 0.000003893 0.000002243 0.000001367 45 1 0.000002978 0.000000057 0.000000413 46 1 -0.000004802 0.000001708 0.000000010 47 1 -0.000004747 0.000004844 0.000001202 48 1 -0.000004008 0.000003389 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007186 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000029 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= -2.50D-11 DEPred=-2.11D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.16287973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.657592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902454 8.102843 6.706410 2 9 0 -1.699261 11.030209 3.033337 3 9 0 2.320417 9.171556 -0.075000 4 8 0 1.177581 8.315582 4.491131 5 7 0 1.079853 11.286272 4.981154 6 7 0 2.365028 11.070253 5.328331 7 7 0 2.159993 13.023982 4.212443 8 7 0 -0.480230 7.326223 6.511742 9 7 0 3.576371 4.014642 12.029208 10 6 0 2.968617 12.139577 4.846923 11 6 0 0.978618 12.447409 4.314626 12 6 0 0.046905 10.313629 5.240533 13 6 0 0.063551 9.133596 4.239013 14 6 0 -1.257829 8.318819 4.395546 15 6 0 -1.261737 7.089074 3.486852 16 6 0 -1.427507 7.895016 5.824000 17 6 0 -2.170458 7.374812 8.072021 18 6 0 -0.877066 7.027918 7.795427 19 6 0 2.820373 4.524985 11.313539 20 6 0 0.069200 6.385526 8.712606 21 6 0 -0.208811 6.272101 10.078865 22 6 0 0.686793 5.661107 10.934427 23 6 0 1.889666 5.153251 10.432880 24 6 0 2.180779 5.263884 9.070560 25 6 0 1.275273 5.874615 8.223266 26 6 0 0.192237 9.629925 2.811446 27 6 0 1.221013 9.172596 1.994423 28 6 0 1.316966 9.629086 0.693058 29 6 0 0.422664 10.534051 0.153060 30 6 0 -0.605849 11.000370 0.960028 31 6 0 -0.699043 10.542231 2.258836 32 1 0 4.029094 12.289066 4.964735 33 1 0 0.039478 12.822871 3.943808 34 1 0 0.993770 7.855453 5.327929 35 1 0 -2.085062 8.974382 4.124954 36 1 0 -2.727340 7.232044 8.981691 37 1 0 -1.126542 6.674973 10.482823 38 1 0 0.465349 5.580057 11.988526 39 1 0 3.109717 4.870473 8.684165 40 1 0 1.494119 5.955072 7.169090 41 1 0 1.937952 8.466323 2.381112 42 1 0 0.532949 10.865657 -0.868440 43 1 0 -1.330820 11.713281 0.596422 44 1 0 -0.907573 10.831372 5.208807 45 1 0 0.198801 9.920664 6.242960 46 1 0 -0.410941 6.452185 3.721420 47 1 0 -2.176964 6.517105 3.627392 48 1 0 -1.196998 7.386894 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848568 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647517 4.215517 4.784174 0.000000 5 N 5.382333 3.403387 5.619228 3.012420 0.000000 6 N 6.200887 4.667660 5.727393 3.114345 1.348655 7 N 7.487714 4.501030 5.766203 4.817866 2.185693 8 N 2.551119 5.225404 7.391485 2.794644 4.523113 9 N 9.328491 12.568857 13.216771 9.004159 10.429969 10 C 7.363586 5.129219 5.783999 4.237610 2.076915 11 C 6.297508 3.289559 5.639189 4.140379 1.342665 12 C 3.966749 2.904186 5.893053 2.415000 1.442322 13 C 3.993455 2.856274 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789368 2.437288 3.822757 15 C 3.753030 3.991196 5.464005 2.909153 5.033136 16 C 1.731274 4.206077 7.104554 2.956332 4.300914 17 C 1.711941 6.242779 9.474714 4.991712 5.951260 18 C 2.538429 6.274699 8.761433 4.098539 5.466557 19 C 8.171748 11.458918 12.310134 7.975754 9.425684 20 C 3.975516 7.546829 9.489571 4.772261 6.241992 21 C 4.688367 8.631367 10.858398 6.109064 7.265619 22 C 6.059777 9.846204 11.670452 6.985926 8.199904 23 C 6.749154 10.108030 11.258235 6.768440 8.245669 24 C 6.283960 9.206154 9.946389 5.593785 7.362366 25 C 4.971847 7.897048 8.990181 4.460571 6.311538 26 C 5.203830 2.363852 3.615359 2.349413 2.870363 27 C 6.352179 3.613594 2.343332 2.640059 3.661709 28 C 7.502888 4.066654 1.343935 4.021204 4.603288 29 C 7.740386 3.611749 2.347312 4.930554 4.930338 30 C 6.833079 2.344152 3.602621 4.780941 4.369530 31 C 5.530511 1.355880 4.054957 3.669173 3.336029 32 H 8.282769 6.174875 6.167445 4.913655 3.115106 33 H 6.210120 2.658159 5.889449 4.680864 2.125936 34 H 4.140287 4.753593 5.716972 0.972490 3.449375 35 H 2.844579 2.359426 6.089888 3.348574 4.011808 36 H 2.442511 7.132035 10.548233 6.048768 6.850970 37 H 4.410665 8.648175 11.383412 6.625779 7.510034 38 H 6.753318 10.704444 12.722767 8.012572 9.057691 39 H 7.106753 9.643675 9.790060 5.760508 7.680828 40 H 4.914962 7.284171 7.969026 3.583806 5.777575 41 H 6.501528 4.497581 2.583818 2.247903 3.930480 42 H 8.764331 4.498189 2.587387 5.970213 5.890143 43 H 7.268924 2.557517 4.499190 5.745015 5.021909 44 H 3.696923 2.323570 6.410423 3.345464 2.051493 45 H 3.624506 3.890425 6.706641 2.569670 2.057497 46 H 4.224035 4.805364 5.410000 2.566731 5.213233 47 H 3.538538 4.577030 6.401582 3.903017 5.931651 48 H 4.648380 3.725028 4.678876 3.271169 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849094 6.687452 0.000000 9 N 9.805649 12.011500 7.606905 0.000000 10 C 1.318912 1.355953 6.150979 10.861361 0.000000 11 C 2.201429 1.318532 5.760391 11.720694 2.082834 12 C 2.440057 3.587216 3.289140 9.910625 3.467768 13 C 3.199070 4.419376 2.954249 9.961462 4.224321 14 C 4.643874 5.818384 2.463371 10.008408 5.715311 15 C 5.691595 6.888966 3.133201 10.287432 6.727055 16 C 4.971030 6.463247 1.301479 8.865704 6.188448 17 C 6.461791 8.097053 2.300805 7.744424 7.714553 18 C 5.739181 7.616711 1.376340 6.843817 7.043579 19 C 8.880911 11.094801 6.465151 1.159381 9.991052 20 C 6.218585 8.288062 2.455725 5.377842 7.513935 21 C 7.225959 9.252785 3.729505 4.819498 8.479183 22 C 7.968917 10.078061 4.867719 3.501293 9.177962 23 C 7.829003 10.035702 5.070851 2.586439 9.009761 24 C 6.910292 9.155373 4.228683 3.501697 8.107709 25 C 6.046724 8.245173 2.849258 4.820762 7.315522 26 C 3.623572 4.165871 4.410379 11.311539 4.260259 27 C 4.003100 4.542518 5.168122 11.526019 4.471448 28 C 4.966000 4.962065 6.510774 12.850494 5.126901 29 C 5.553713 5.069188 7.179012 13.910120 5.576015 30 C 5.283282 4.724732 6.658578 13.741110 5.402088 31 C 4.369112 4.260254 5.336459 12.503950 4.764603 32 H 2.094475 2.144663 6.881645 10.889345 1.077422 33 H 3.224400 2.146904 6.089131 12.468688 3.140440 34 H 3.495038 5.414618 1.963204 8.144249 4.741847 35 H 5.064000 5.867488 3.314917 10.914581 6.006611 36 H 7.349224 8.954234 3.340512 7.705569 8.580450 37 H 7.620914 9.509411 4.075700 5.620147 8.854129 38 H 8.837943 10.897308 5.825666 3.482906 10.014797 39 H 7.088967 9.347619 4.861877 3.484183 8.220962 40 H 5.505629 7.691205 2.492030 5.632210 6.768656 41 H 3.955875 4.916842 4.920319 10.751169 4.542608 42 H 6.465164 5.755086 8.247498 14.918048 6.341981 43 H 6.038522 5.194163 7.413555 14.630727 6.060830 44 H 3.283484 3.900031 3.763819 10.634445 4.106971 45 H 2.617373 4.195218 2.695265 8.931391 3.813709 46 H 5.622697 7.073848 2.924831 9.532031 6.710782 47 H 6.652371 7.841616 3.442826 10.485881 7.718579 48 H 5.881054 6.795665 4.132949 11.228274 6.761997 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438666 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866529 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892061 2.503900 1.499627 2.477757 17 C 7.054498 4.644424 4.772427 3.903910 4.683075 18 C 6.703016 4.263462 4.238716 3.656583 4.326145 19 C 10.730408 8.836399 8.881908 8.881641 9.192127 20 C 7.544249 5.242689 5.250233 4.912803 5.438278 21 C 8.530584 6.309422 6.508932 6.131037 6.725379 22 C 9.484768 7.380775 7.568036 7.321335 7.829573 23 C 9.563879 7.548890 7.585632 7.508458 7.869310 24 C 8.698686 6.687485 6.542260 6.558384 6.808819 25 C 7.652914 5.487298 5.288052 5.200210 5.508624 26 C 3.288793 2.527654 1.516856 2.516160 3.004354 27 C 4.020758 3.635617 2.525752 3.555134 3.568257 28 C 4.601433 4.770868 3.793463 4.696252 4.572380 29 C 4.613963 5.106090 4.334195 5.072474 5.081264 30 C 3.982183 4.384110 3.832060 4.406651 4.702474 31 C 3.266577 3.082080 2.546940 3.133900 3.707957 32 H 3.122998 4.453790 5.119492 6.636143 7.564189 33 H 1.077247 2.824507 3.701145 4.708880 5.897321 34 H 4.702455 2.635683 1.919556 2.480674 3.010683 35 H 4.635087 2.753795 2.157521 1.089632 2.153933 36 H 7.919322 5.584700 5.822196 4.936930 5.688733 37 H 8.706283 6.488328 6.815152 6.306695 7.009519 38 H 10.310806 8.253316 8.534872 8.253697 8.805590 39 H 9.002467 7.132136 6.871151 7.025582 7.144498 40 H 7.110847 4.981042 4.553558 4.566516 4.737043 41 H 4.528559 3.894212 2.722211 3.780572 3.654790 42 H 5.437346 6.153091 5.413544 6.115784 6.037554 43 H 4.438186 5.042313 4.676272 5.095198 5.453682 44 H 2.639858 1.086321 2.183123 2.664018 4.134653 45 H 3.272770 1.087361 2.157214 2.846158 4.212743 46 H 6.182676 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686301 3.498573 2.163572 1.088366 48 H 5.818017 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715999 6.598284 5.684439 0.000000 20 C 3.586466 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015204 2.496380 3.708476 1.398864 22 C 5.964652 4.392497 3.763927 2.446766 2.417166 23 C 6.305766 5.195536 4.257386 1.427059 2.791404 24 C 5.521117 4.938255 3.753424 2.446633 2.417639 25 C 4.140473 3.761187 2.479056 3.709262 1.398247 26 C 3.835226 6.192053 5.723104 10.259294 6.735351 27 C 4.828304 7.188275 6.530944 10.535852 7.363994 28 C 6.071713 8.467170 7.875500 11.878835 8.740180 29 C 6.522821 8.911510 8.508116 12.900162 9.518456 30 C 5.828942 8.134686 7.910538 12.683249 9.047372 31 C 4.499867 6.781646 6.560178 11.427213 7.714891 32 H 7.058364 8.499386 7.730647 10.101944 8.036111 33 H 5.474570 7.183822 7.018297 11.441207 8.011349 34 H 2.471888 4.215850 3.205212 7.089148 3.804149 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718731 2.721930 4.570632 2.155747 38 H 6.851520 5.050509 4.634702 2.667381 3.396671 39 H 6.157500 5.875941 4.619400 2.667713 3.397195 40 H 3.756135 4.032378 2.676904 4.580455 2.144324 41 H 4.848318 7.103301 6.269621 9.803116 6.921688 42 H 7.580030 9.971272 9.580135 13.922538 10.586930 43 H 6.474262 8.684002 8.601407 13.555833 9.809050 44 H 3.044828 4.662690 4.599760 9.536030 5.744235 45 H 2.631284 3.929404 3.454797 7.854730 4.314296 46 H 2.745179 4.782768 4.140806 8.473238 5.014670 47 H 2.699150 4.526635 4.395814 9.381832 5.560752 48 H 3.427842 5.713697 5.375106 10.150678 6.475190 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015685 9.054221 9.000451 7.886261 6.675561 27 C 8.707208 9.619751 9.370687 8.140693 7.048270 28 C 10.084181 11.001255 10.734301 9.485974 8.414382 29 C 10.820563 11.834408 11.695289 10.506542 9.357644 30 C 10.279463 11.387154 11.408387 10.317620 9.086617 31 C 8.923407 10.050462 10.127068 9.085918 7.826812 32 H 8.962033 9.525651 9.241083 8.344295 7.703684 33 H 8.978482 10.028889 10.215395 9.381206 8.253436 34 H 5.150203 6.028449 5.845087 4.704519 3.519366 35 H 6.802331 8.064112 8.377914 7.511605 6.139754 36 H 2.910029 4.235247 5.267264 5.288779 4.294035 37 H 1.080610 2.126041 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136546 1.079655 41 H 8.287256 9.088115 8.706879 7.420465 6.425485 42 H 11.895144 12.900336 12.735466 11.527312 10.398109 43 H 10.990090 12.148001 12.254037 11.213254 9.952412 44 H 6.707659 7.877586 8.207103 7.446340 6.198485 45 H 5.309645 6.355456 6.568309 5.797341 4.631514 46 H 6.363206 7.338821 7.212746 6.061548 4.841851 47 H 6.749456 7.894719 8.044391 7.084388 5.783839 48 H 7.780933 8.868510 8.852844 7.736668 6.467118 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140929 5.140083 5.716499 6.264075 6.259482 33 H 3.391236 4.303560 4.732823 4.444694 3.555405 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876509 4.949464 4.038496 36 H 7.235032 8.256945 9.529096 9.938335 9.113072 37 H 8.325920 9.154346 10.513658 11.135372 10.472048 38 H 10.034681 10.647040 12.029443 12.830516 12.335114 39 H 8.102648 8.174846 9.471861 10.586601 10.537711 40 H 5.847093 6.099526 7.447735 8.446285 8.271478 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196984 5.175525 5.236268 4.262830 45 H 3.443815 4.433349 5.668926 6.124805 5.451843 46 H 3.360046 3.611984 4.716920 5.485409 5.324402 47 H 3.996065 4.611341 5.522888 5.913113 5.448201 48 H 2.664159 3.039032 3.795496 4.215040 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720892 0.000000 33 H 2.930165 4.152622 0.000000 34 H 4.416303 5.385353 5.244207 0.000000 35 H 2.803854 7.005374 4.399698 3.489751 0.000000 36 H 7.763254 9.346594 8.018285 5.252168 5.199631 37 H 9.097934 9.409990 9.050688 5.697559 6.828510 38 H 10.983891 10.346242 10.833153 7.058343 8.936544 39 H 9.378718 8.349547 9.753870 4.965043 8.038296 40 H 7.068421 7.169712 7.725612 2.692892 5.585118 41 H 3.358287 5.065703 5.002573 3.154105 4.414041 42 H 3.376724 6.948025 5.218423 6.904251 5.946838 43 H 2.129348 6.938471 3.783372 6.532513 4.530009 44 H 2.971434 5.153167 2.542281 3.533467 2.451454 45 H 4.131067 4.681275 3.705979 2.394652 3.255369 46 H 4.353232 7.438341 6.390459 2.554064 3.054014 47 H 4.500982 8.580162 6.691443 3.838822 2.508829 48 H 3.199626 7.596589 5.773605 3.653537 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264129 0.000000 38 H 4.686511 2.449510 0.000000 39 H 6.303711 4.943407 4.291270 0.000000 40 H 4.768322 4.285667 4.942264 2.466164 0.000000 41 H 8.176555 8.845212 10.139108 7.350622 5.424768 42 H 10.993531 12.213391 13.901213 11.568675 9.467818 43 H 9.609605 11.098072 13.062263 11.487122 9.183530 44 H 5.522805 6.718545 8.684804 7.984300 5.778333 45 H 4.826140 5.501589 7.205793 6.319601 4.273347 46 H 5.800374 6.802814 8.359039 6.286945 3.970239 47 H 5.429785 6.937235 8.818642 7.498756 5.131895 48 H 6.718270 8.072711 9.857315 7.990393 5.624838 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656859 6.245735 4.714976 0.000000 45 H 4.478128 7.181690 6.118546 1.767179 0.000000 46 H 3.372014 6.437118 6.187966 4.651477 4.331316 47 H 4.720721 6.816601 6.074783 4.767087 4.906085 48 H 3.316138 5.104183 4.705446 4.427653 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973363020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574856874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000007 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3053 760. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000017 0.000005444 0.000002071 2 9 0.000002759 0.000004138 0.000001976 3 9 -0.000002589 -0.000002193 -0.000001125 4 8 -0.000000962 -0.000001271 -0.000000598 5 7 0.000004396 -0.000001362 0.000000286 6 7 0.000004441 -0.000003524 -0.000000781 7 7 0.000007206 -0.000002970 -0.000000156 8 7 -0.000001394 0.000001092 0.000000414 9 7 -0.000003478 -0.000007294 -0.000003143 10 6 0.000005903 -0.000004384 -0.000000911 11 6 0.000006213 -0.000000848 0.000000338 12 6 0.000003008 0.000000589 0.000000609 13 6 0.000000280 0.000000833 0.000000421 14 6 -0.000001032 0.000003050 0.000000946 15 6 -0.000003843 0.000003234 0.000000707 16 6 -0.000000851 0.000003003 0.000001119 17 6 -0.000000170 0.000003812 0.000001428 18 6 -0.000001058 0.000001611 0.000000299 19 6 -0.000003403 -0.000005566 -0.000002798 20 6 -0.000001619 -0.000000266 -0.000000362 21 6 -0.000000850 -0.000000119 -0.000000157 22 6 -0.000001261 -0.000001935 -0.000000913 23 6 -0.000002567 -0.000003926 -0.000001750 24 6 -0.000003390 -0.000004101 -0.000001893 25 6 -0.000002825 -0.000002318 -0.000001216 26 6 0.000000142 0.000000845 0.000000406 27 6 -0.000001099 -0.000000782 -0.000000505 28 6 -0.000001245 -0.000000562 -0.000000525 29 6 0.000000011 0.000001040 0.000000473 30 6 0.000001403 0.000002673 0.000001170 31 6 0.000001418 0.000002609 0.000001070 32 1 0.000006263 -0.000006400 -0.000001569 33 1 0.000006521 0.000000889 0.000001165 34 1 -0.000001292 -0.000001119 -0.000000616 35 1 -0.000000113 0.000004589 0.000001700 36 1 0.000000068 0.000004568 0.000001734 37 1 0.000000085 0.000001435 0.000000547 38 1 -0.000000831 -0.000001726 -0.000000799 39 1 -0.000004305 -0.000005642 -0.000002699 40 1 -0.000003399 -0.000002453 -0.000001356 41 1 -0.000002132 -0.000002118 -0.000001051 42 1 -0.000000089 0.000001107 0.000000441 43 1 0.000002374 0.000004054 0.000001854 44 1 0.000003905 0.000002254 0.000001376 45 1 0.000002981 0.000000033 0.000000385 46 1 -0.000004805 0.000001723 0.000000021 47 1 -0.000004753 0.000004859 0.000001216 48 1 -0.000004003 0.000003398 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007294 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000049 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= 4.64D-11 DEPred=-5.66D-12 R=-8.20D+00 Trust test=-8.20D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.75771190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97148 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.086394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102890 6.706429 2 9 0 -1.699286 11.030186 3.033305 3 9 0 2.320445 9.171560 -0.074979 4 8 0 1.177587 8.315619 4.491153 5 7 0 1.079825 11.286296 4.981163 6 7 0 2.364985 11.070299 5.328409 7 7 0 2.159986 13.023989 4.212445 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576363 4.014574 12.029169 10 6 0 2.968587 12.139613 4.846994 11 6 0 0.978611 12.447409 4.314590 12 6 0 0.046873 10.313653 5.240526 13 6 0 0.063545 9.133612 4.239017 14 6 0 -1.257824 8.318817 4.395546 15 6 0 -1.261708 7.089064 3.486863 16 6 0 -1.427503 7.895023 5.824003 17 6 0 -2.170437 7.374858 8.072039 18 6 0 -0.877056 7.027934 7.795432 19 6 0 2.820368 4.524933 11.313509 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208771 6.272152 10.078872 22 6 0 0.686830 5.661142 10.934426 23 6 0 1.889665 5.153218 10.432858 24 6 0 2.180745 5.263800 9.070527 25 6 0 1.275244 5.874549 8.223242 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221024 9.172607 1.994436 28 6 0 1.316980 9.629083 0.693065 29 6 0 0.422668 10.534028 0.153051 30 6 0 -0.605857 11.000340 0.960006 31 6 0 -0.699055 10.542214 2.258818 32 1 0 4.029057 12.289116 4.964853 33 1 0 0.039485 12.822849 3.943715 34 1 0 0.993770 7.855481 5.327945 35 1 0 -2.085065 8.974367 4.124943 36 1 0 -2.727311 7.232106 8.981716 37 1 0 -1.126472 6.675079 10.482844 38 1 0 0.465412 5.580130 11.988534 39 1 0 3.109655 4.870336 8.684117 40 1 0 1.494062 5.954968 7.169058 41 1 0 1.937972 8.466349 2.381138 42 1 0 0.532956 10.865624 -0.868452 43 1 0 -1.330837 11.713235 0.596386 44 1 0 -0.907607 10.831391 5.208776 45 1 0 0.198750 9.920696 6.242959 46 1 0 -0.410905 6.452190 3.721442 47 1 0 -2.176928 6.517084 3.627402 48 1 0 -1.196966 7.386877 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848553 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382287 3.403410 5.619237 3.012406 0.000000 6 N 6.200821 4.667698 5.727460 3.114350 1.348655 7 N 7.487676 4.501067 5.766192 4.817835 2.185693 8 N 2.551119 5.225417 7.391476 2.794645 4.523124 9 N 9.328489 12.568884 13.216741 9.004155 10.430006 10 C 7.363528 5.129263 5.784052 4.237598 2.076915 11 C 6.297481 3.289581 5.639151 4.140345 1.342665 12 C 3.966707 2.904189 5.893055 2.414998 1.442322 13 C 3.993439 2.856275 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437290 3.822758 15 C 3.753057 3.991194 5.464003 2.909157 5.033136 16 C 1.731274 4.206079 7.104551 2.956329 4.300907 17 C 1.711941 6.242775 9.474706 4.991697 5.951223 18 C 2.538429 6.274706 8.761422 4.098530 5.466547 19 C 8.171747 11.458943 12.310107 7.975749 9.425716 20 C 3.975516 7.546843 9.489554 4.772253 6.241997 21 C 4.688369 8.631369 10.858370 6.109039 7.265587 22 C 6.059778 9.846212 11.670421 6.985904 8.199886 23 C 6.749153 10.108052 11.258210 6.768434 8.245694 24 C 6.283957 9.206188 9.946376 5.593800 7.362430 25 C 4.971843 7.897080 8.990173 4.460589 6.311598 26 C 5.203819 2.363852 3.615359 2.349414 2.870373 27 C 6.352173 3.613595 2.343332 2.640059 3.661716 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740382 3.611749 2.347312 4.930554 4.930358 30 C 6.833072 2.344152 3.602620 4.780941 4.369554 31 C 5.530501 1.355880 4.054957 3.669173 3.336051 32 H 8.282703 6.174924 6.167530 4.913649 3.115106 33 H 6.210113 2.658159 5.889363 4.680821 2.125935 34 H 4.140271 4.753596 5.716968 0.972490 3.449370 35 H 2.844580 2.359426 6.089889 3.348575 4.011814 36 H 2.442512 7.132029 10.548225 6.048751 6.850924 37 H 4.410669 8.648162 11.383378 6.625740 7.509964 38 H 6.753321 10.704445 12.722730 8.012541 9.057653 39 H 7.106749 9.643720 9.790054 5.760539 7.680925 40 H 4.914955 7.284213 7.969030 3.583853 5.777675 41 H 6.501522 4.497581 2.583819 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890164 43 H 7.268916 2.557516 4.499190 5.745015 5.021936 44 H 3.696894 2.323564 6.410416 3.345464 2.051494 45 H 3.624441 3.890422 6.706649 2.569674 2.057494 46 H 4.224060 4.805362 5.409996 2.566735 5.213229 47 H 3.538580 4.577028 6.401580 3.903020 5.931652 48 H 4.648405 3.725025 4.678874 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849088 6.687458 0.000000 9 N 9.805656 12.011530 7.606902 0.000000 10 C 1.318912 1.355953 6.150974 10.861367 0.000000 11 C 2.201429 1.318531 5.760406 11.720740 2.082834 12 C 2.440057 3.587216 3.289163 9.910670 3.467768 13 C 3.199087 4.419367 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691610 6.888962 3.133182 10.287391 6.727065 16 C 4.971011 6.463241 1.301480 8.865701 6.188432 17 C 6.461721 8.097019 2.300805 7.744424 7.714491 18 C 5.739142 7.616698 1.376340 6.843815 7.043544 19 C 8.880913 11.094826 6.465147 1.159381 9.991053 20 C 6.218557 8.288061 2.455723 5.377841 7.513910 21 C 7.225880 9.252744 3.729502 4.819497 8.479107 22 C 7.968853 10.078033 4.867716 3.501293 9.177899 23 C 7.828997 10.035719 5.070848 2.586439 9.009754 24 C 6.910342 9.155431 4.228681 3.501696 8.107757 25 C 6.046769 8.245226 2.849257 4.820761 7.315565 26 C 3.623618 4.165872 4.410382 11.311541 4.260294 27 C 4.003156 4.542506 5.168118 11.526005 4.471487 28 C 4.966067 4.962064 6.510769 12.850477 5.126957 29 C 5.553783 5.069207 7.179010 13.910113 5.576084 30 C 5.283346 4.724765 6.658581 13.741116 5.402155 31 C 4.369165 4.260279 5.336465 12.503961 4.764655 32 H 2.094474 2.144663 6.881633 10.889331 1.077422 33 H 3.224400 2.146904 6.089155 12.468752 3.140440 34 H 3.495038 5.414599 1.963202 8.144247 4.741836 35 H 5.064011 5.867500 3.314919 10.914582 6.006625 36 H 7.349140 8.954191 3.340512 7.705569 8.580373 37 H 7.620790 9.509331 4.075695 5.620148 8.854008 38 H 8.837850 10.897255 5.825662 3.482906 10.014704 39 H 7.089066 9.347715 4.861877 3.484181 8.221058 40 H 5.505734 7.691298 2.492031 5.632210 6.768754 41 H 3.955920 4.916814 4.920311 10.751145 4.542630 42 H 6.465238 5.755109 8.247495 14.918038 6.342056 43 H 6.038585 5.194209 7.413560 14.630739 6.060901 44 H 3.283481 3.900037 3.763855 10.634507 4.106971 45 H 2.617358 4.195219 2.695287 8.931449 3.813700 46 H 5.622707 7.073833 2.924806 9.531978 6.710784 47 H 6.652381 7.841615 3.442803 10.485829 7.718586 48 H 5.881083 6.795664 4.132933 11.228231 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438649 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054481 4.644399 4.772415 3.903911 4.683087 18 C 6.703019 4.263466 4.238714 3.656581 4.326137 19 C 10.730451 8.836441 8.881916 8.881634 9.192089 20 C 7.544266 5.242708 5.250235 4.912799 5.438258 21 C 8.530570 6.309412 6.508918 6.131031 6.725371 22 C 9.484766 7.380779 7.568027 7.321329 7.829557 23 C 9.563914 7.548927 7.585639 7.508452 7.869276 24 C 8.698753 6.687551 6.542283 6.558379 6.808773 25 C 7.652976 5.487362 5.288076 5.200206 5.508581 26 C 3.288772 2.527655 1.516856 2.516160 3.004352 27 C 4.020722 3.635618 2.525752 3.555134 3.568256 28 C 4.601401 4.770871 3.793463 4.696252 4.572377 29 C 4.613947 5.106093 4.334196 5.072473 5.081259 30 C 3.982183 4.384113 3.832061 4.406650 4.702470 31 C 3.266577 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701115 4.708871 5.897296 34 H 4.702438 2.635691 1.919557 2.480670 3.010674 35 H 4.635094 2.753792 2.157521 1.089632 2.153933 36 H 7.919300 5.584670 5.822182 4.936931 5.688749 37 H 8.706235 6.488287 6.815123 6.306689 7.009524 38 H 10.310786 8.253304 8.534854 8.253691 8.805580 39 H 9.002563 7.132226 6.871187 7.025577 7.144440 40 H 7.110940 4.981137 4.553602 4.566511 4.736982 41 H 4.528515 3.894212 2.722211 3.780572 3.654791 42 H 5.437331 6.153094 5.413544 6.115783 6.037549 43 H 4.438198 5.042316 4.676273 5.095197 5.453677 44 H 2.639868 1.086321 2.183123 2.664025 4.134657 45 H 3.272777 1.087361 2.157212 2.846148 4.212736 46 H 6.182655 4.174695 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818003 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709261 1.398247 26 C 3.835225 6.192044 5.723101 10.259295 6.735349 27 C 4.828302 7.188266 6.530935 10.535839 7.363984 28 C 6.071710 8.467163 7.875492 11.878819 8.740170 29 C 6.522819 8.911505 8.508111 12.900155 9.518451 30 C 5.828942 8.134681 7.910538 12.683254 9.047373 31 C 4.499867 6.781640 6.560179 11.427224 7.714895 32 H 7.058345 8.499309 7.730598 10.101926 8.036069 33 H 5.474578 7.183830 7.018319 11.441267 8.011385 34 H 2.471882 4.215834 3.205201 7.089146 3.804141 35 H 2.117587 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803093 6.921672 42 H 7.580028 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683999 8.601409 13.555845 9.809056 44 H 3.044840 4.662685 4.599783 9.536088 5.744273 45 H 2.631268 3.929360 3.454794 7.854784 4.314318 46 H 2.745178 4.782778 4.140794 8.473189 5.014642 47 H 2.699150 4.526656 4.395806 9.381784 5.560728 48 H 3.427843 5.713708 5.375099 10.150639 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000452 7.886276 6.675577 27 C 8.707185 9.619728 9.370675 8.140694 7.048273 28 C 10.084159 11.001232 10.734286 9.485971 8.414382 29 C 10.820546 11.834392 11.695283 10.506546 9.357650 30 C 10.279453 11.387148 11.408392 10.317635 9.086632 31 C 8.923400 10.050459 10.127077 9.085939 7.826833 32 H 8.961932 9.525562 9.241057 8.344332 7.703717 33 H 8.978497 10.028915 10.215449 9.381280 8.253504 34 H 5.150179 6.028430 5.845083 4.704534 3.519384 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088085 8.706858 7.420457 6.425482 42 H 11.895128 12.900320 12.735457 11.527313 10.398112 43 H 10.990085 12.147999 12.254047 11.213273 9.952430 44 H 6.707672 7.877612 8.207157 7.446416 6.198558 45 H 5.309631 6.355461 6.568356 5.797424 4.631595 46 H 6.363190 7.338795 7.212701 6.061488 4.841794 47 H 6.749452 7.894704 8.044349 7.084324 5.783778 48 H 7.780923 8.868492 8.852810 7.736623 6.467077 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140976 5.140141 5.716582 6.264169 6.259567 33 H 3.391181 4.303486 4.732743 4.444622 3.555352 34 H 3.181806 3.591483 4.973152 5.854938 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038496 36 H 7.235022 8.256936 9.529088 9.938329 9.113067 37 H 8.325893 9.154314 10.513628 11.135347 10.472028 38 H 10.034662 10.647011 12.029414 12.830494 12.335101 39 H 8.102674 8.174858 9.471867 10.586614 10.537736 40 H 5.847125 6.099546 7.447748 8.446302 8.271503 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433355 5.668933 6.124810 5.451845 46 H 3.360044 3.611981 4.716916 5.485404 5.324397 47 H 3.996064 4.611340 5.522885 5.913109 5.448197 48 H 2.664158 3.039032 3.795493 4.215035 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720955 0.000000 33 H 2.930122 4.152623 0.000000 34 H 4.416303 5.385343 5.244187 0.000000 35 H 2.803854 7.005390 4.399701 3.489748 0.000000 36 H 7.763247 9.346499 8.018293 5.252150 5.199634 37 H 9.097914 9.409842 9.050677 5.697522 6.828508 38 H 10.983881 10.346118 10.833167 7.058316 8.936545 39 H 9.378749 8.349642 9.753964 4.965073 8.038299 40 H 7.068454 7.169808 7.725698 2.692942 5.585119 41 H 3.358287 5.065745 5.002499 3.154101 4.414042 42 H 3.376724 6.948129 5.218351 6.904249 5.946839 43 H 2.129348 6.938560 3.783337 6.532513 4.530009 44 H 2.971426 5.153165 2.542296 3.533480 2.451457 45 H 4.131067 4.681263 3.705992 2.394666 3.255355 46 H 4.353228 7.438349 6.390426 2.554053 3.054014 47 H 4.500978 8.580174 6.691429 3.838812 2.508830 48 H 3.199622 7.596621 5.773569 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264144 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845175 10.139071 7.350626 5.424783 42 H 10.993526 12.213366 13.901191 11.568684 9.467832 43 H 9.609601 11.098056 13.062256 11.487151 9.183557 44 H 5.522794 6.718529 8.684816 7.984395 5.778427 45 H 4.826089 5.501534 7.205779 6.319712 4.273464 46 H 5.800387 6.802814 8.359021 6.286871 3.970161 47 H 5.429813 6.937255 8.818638 7.498674 5.131810 48 H 6.718285 8.072714 9.857302 7.990336 5.624784 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372013 6.437112 6.187960 4.651482 4.331312 47 H 4.720722 6.816596 6.074777 4.767093 4.906074 48 H 3.316140 5.104177 4.705439 4.427654 4.776657 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971654996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573148901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000016 0.000021 -0.000023 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2908 2693. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000086 0.000005429 0.000002037 2 9 0.000002845 0.000004152 0.000001862 3 9 -0.000002460 -0.000002243 -0.000001240 4 8 -0.000001104 -0.000001249 -0.000000643 5 7 0.000004743 -0.000001093 -0.000000087 6 7 0.000004277 -0.000003504 -0.000000652 7 7 0.000007042 -0.000002883 -0.000000198 8 7 -0.000001504 0.000001270 0.000000276 9 7 -0.000003595 -0.000007215 -0.000003196 10 6 0.000006029 -0.000004598 -0.000000978 11 6 0.000006027 -0.000000881 0.000000760 12 6 0.000003032 0.000000504 0.000000592 13 6 0.000000275 0.000000706 0.000000205 14 6 -0.000001131 0.000003046 0.000001018 15 6 -0.000003827 0.000003300 0.000000746 16 6 -0.000000725 0.000002961 0.000000968 17 6 -0.000000325 0.000003732 0.000001396 18 6 -0.000001004 0.000001612 0.000000467 19 6 -0.000003064 -0.000005753 -0.000002580 20 6 -0.000001611 -0.000000291 -0.000000306 21 6 -0.000000903 -0.000000111 -0.000000182 22 6 -0.000001412 -0.000001897 -0.000000904 23 6 -0.000002634 -0.000003905 -0.000001804 24 6 -0.000003280 -0.000004099 -0.000001967 25 6 -0.000002860 -0.000002265 -0.000001251 26 6 0.000000162 0.000000926 0.000000316 27 6 -0.000001230 -0.000000725 -0.000000362 28 6 -0.000001241 -0.000000659 -0.000000249 29 6 -0.000000017 0.000001129 0.000000339 30 6 0.000001337 0.000002707 0.000001248 31 6 0.000001454 0.000002493 0.000001244 32 1 0.000006329 -0.000006374 -0.000001605 33 1 0.000006574 0.000000847 0.000001208 34 1 -0.000001231 -0.000001154 -0.000000546 35 1 -0.000000094 0.000004554 0.000001735 36 1 0.000000056 0.000004590 0.000001742 37 1 0.000000087 0.000001385 0.000000547 38 1 -0.000000845 -0.000001749 -0.000000762 39 1 -0.000004285 -0.000005622 -0.000002700 40 1 -0.000003369 -0.000002429 -0.000001369 41 1 -0.000002156 -0.000002108 -0.000001117 42 1 -0.000000096 0.000001130 0.000000385 43 1 0.000002381 0.000004061 0.000001839 44 1 0.000003878 0.000002223 0.000001341 45 1 0.000002973 0.000000113 0.000000445 46 1 -0.000004803 0.000001707 0.000000017 47 1 -0.000004757 0.000004828 0.000001195 48 1 -0.000004023 0.000003402 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007215 RMS 0.000002681 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 0.000000041 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= -1.05D-11 DEPred=-3.09D-11 R= 3.39D-01 Trust test= 3.39D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.38399441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54067 0.45933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 0.00000 2.05481 R21 2.94846 0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 -0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 -0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 -0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 0.00000 -0.00000 2.21683 A15 1.97148 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 -0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 -0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 -0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 -0.00000 0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 -0.00000 0.00000 -0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 0.00000 2.24828 A45 1.98931 -0.00000 -0.00000 0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 0.00000 2.08999 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0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 -0.00000 -0.00000 -3.13688 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 0.000022 0.000004 NO Predicted change in Energy=-1.687559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902444 8.102869 6.706420 2 9 0 -1.699275 11.030196 3.033319 3 9 0 2.320434 9.171559 -0.074988 4 8 0 1.177585 8.315601 4.491143 5 7 0 1.079837 11.286285 4.981159 6 7 0 2.365004 11.070278 5.328371 7 7 0 2.159987 13.023988 4.212446 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576366 4.014605 12.029187 10 6 0 2.968599 12.139598 4.846960 11 6 0 0.978612 12.447410 4.314609 12 6 0 0.046888 10.313641 5.240529 13 6 0 0.063548 9.133604 4.239015 14 6 0 -1.257826 8.318817 4.395545 15 6 0 -1.261721 7.089068 3.486857 16 6 0 -1.427504 7.895019 5.824001 17 6 0 -2.170446 7.374838 8.072031 18 6 0 -0.877060 7.027927 7.795430 19 6 0 2.820370 4.524956 11.313523 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208787 6.272133 10.078869 22 6 0 0.686815 5.661130 10.934427 23 6 0 1.889665 5.153233 10.432868 24 6 0 2.180758 5.263834 9.070541 25 6 0 1.275255 5.874575 8.223252 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221020 9.172602 1.994430 28 6 0 1.316975 9.629085 0.693062 29 6 0 0.422668 10.534039 0.153056 30 6 0 -0.605853 11.000354 0.960016 31 6 0 -0.699049 10.542221 2.258826 32 1 0 4.029072 12.289095 4.964797 33 1 0 0.039479 12.822860 3.943762 34 1 0 0.993770 7.855467 5.327938 35 1 0 -2.085064 8.974373 4.124948 36 1 0 -2.727323 7.232079 8.981705 37 1 0 -1.126500 6.675038 10.482835 38 1 0 0.465387 5.580104 11.988532 39 1 0 3.109679 4.870391 8.684138 40 1 0 1.494085 5.955008 7.169071 41 1 0 1.937964 8.466338 2.381126 42 1 0 0.532954 10.865641 -0.868446 43 1 0 -1.330829 11.713256 0.596402 44 1 0 -0.907592 10.831381 5.208791 45 1 0 0.198773 9.920681 6.242959 46 1 0 -0.410921 6.452187 3.721432 47 1 0 -2.176944 6.517093 3.627396 48 1 0 -1.196980 7.386884 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848559 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647509 4.215518 4.784174 0.000000 5 N 5.382306 3.403399 5.619233 3.012413 0.000000 6 N 6.200850 4.667680 5.727427 3.114348 1.348655 7 N 7.487691 4.501049 5.766198 4.817851 2.185693 8 N 2.551119 5.225411 7.391480 2.794644 4.523119 9 N 9.328490 12.568872 13.216755 9.004157 10.429990 10 C 7.363553 5.129241 5.784025 4.237604 2.076915 11 C 6.297491 3.289570 5.639171 4.140362 1.342665 12 C 3.966725 2.904188 5.893054 2.414999 1.442322 13 C 3.993446 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753045 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956330 4.300910 17 C 1.711941 6.242776 9.474710 4.991703 5.951239 18 C 2.538429 6.274702 8.761427 4.098534 5.466551 19 C 8.171747 11.458931 12.310119 7.975751 9.425701 20 C 3.975516 7.546836 9.489562 4.772256 6.241994 21 C 4.688368 8.631367 10.858382 6.109049 7.265598 22 C 6.059778 9.846207 11.670435 6.985913 8.199892 23 C 6.749153 10.108041 11.258222 6.768437 8.245682 24 C 6.283958 9.206173 9.946383 5.593794 7.362404 25 C 4.971845 7.897066 8.990178 4.460582 6.311573 26 C 5.203824 2.363852 3.615359 2.349414 2.870368 27 C 6.352175 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740384 3.611749 2.347312 4.930554 4.930348 30 C 6.833075 2.344152 3.602621 4.780941 4.369542 31 C 5.530505 1.355880 4.054957 3.669173 3.336040 32 H 8.282732 6.174900 6.167488 4.913653 3.115106 33 H 6.210113 2.658160 5.889406 4.680843 2.125935 34 H 4.140278 4.753595 5.716970 0.972490 3.449373 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442512 7.132031 10.548229 6.048758 6.850943 37 H 4.410667 8.648165 11.383392 6.625755 7.509991 38 H 6.753319 10.704442 12.722746 8.012553 9.057666 39 H 7.106750 9.643702 9.790058 5.760527 7.680886 40 H 4.914958 7.284196 7.969030 3.583835 5.777635 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890154 43 H 7.268920 2.557516 4.499190 5.745015 5.021923 44 H 3.696905 2.323567 6.410419 3.345464 2.051494 45 H 3.624470 3.890424 6.706645 2.569672 2.057495 46 H 4.224049 4.805363 5.409999 2.566733 5.213231 47 H 3.538562 4.577029 6.401582 3.903019 5.931652 48 H 4.648394 3.725026 4.678875 3.271171 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687455 0.000000 9 N 9.805654 12.011518 7.606903 0.000000 10 C 1.318912 1.355953 6.150977 10.861366 0.000000 11 C 2.201429 1.318532 5.760399 11.720719 2.082834 12 C 2.440057 3.587216 3.289152 9.910649 3.467768 13 C 3.199079 4.419372 2.954253 9.961467 4.224325 14 C 4.643878 5.818385 2.463369 10.008404 5.715314 15 C 5.691603 6.888965 3.133191 10.287410 6.727060 16 C 4.971020 6.463244 1.301480 8.865702 6.188440 17 C 6.461753 8.097033 2.300805 7.744424 7.714519 18 C 5.739160 7.616703 1.376340 6.843816 7.043561 19 C 8.880914 11.094816 6.465149 1.159381 9.991054 20 C 6.218571 8.288061 2.455724 5.377842 7.513922 21 C 7.225914 9.252760 3.729503 4.819497 8.479139 22 C 7.968881 10.078042 4.867717 3.501293 9.177927 23 C 7.829001 10.035712 5.070849 2.586439 9.009759 24 C 6.910324 9.155409 4.228682 3.501697 8.107740 25 C 6.046753 8.245206 2.849258 4.820761 7.315550 26 C 3.623596 4.165872 4.410381 11.311540 4.260277 27 C 4.003129 4.542513 5.168120 11.526011 4.471468 28 C 4.966034 4.962065 6.510771 12.850485 5.126930 29 C 5.553748 5.069198 7.179011 13.910116 5.576050 30 C 5.283314 4.724750 6.658580 13.741113 5.402122 31 C 4.369139 4.260267 5.336462 12.503956 4.764630 32 H 2.094474 2.144663 6.881640 10.889341 1.077422 33 H 3.224400 2.146904 6.089143 12.468722 3.140440 34 H 3.495039 5.414609 1.963203 8.144247 4.741842 35 H 5.064005 5.867494 3.314918 10.914581 6.006618 36 H 7.349178 8.954208 3.340512 7.705568 8.580407 37 H 7.620842 9.509361 4.075696 5.620147 8.854058 38 H 8.837890 10.897274 5.825663 3.482906 10.014743 39 H 7.089028 9.347678 4.861877 3.484182 8.221022 40 H 5.505694 7.691263 2.492031 5.632210 6.768718 41 H 3.955898 4.916828 4.920315 10.751156 4.542619 42 H 6.465202 5.755098 8.247496 14.918042 6.342019 43 H 6.038554 5.194187 7.413558 14.630734 6.060866 44 H 3.283482 3.900034 3.763838 10.634478 4.106971 45 H 2.617365 4.195218 2.695277 8.931422 3.813705 46 H 5.622703 7.073841 2.924817 9.532002 6.710784 47 H 6.652376 7.841615 3.442814 10.485853 7.718583 48 H 5.881069 6.795666 4.132940 11.228251 6.762009 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438658 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054486 4.644409 4.772420 3.903910 4.683082 18 C 6.703017 4.263463 4.238715 3.656582 4.326141 19 C 10.730431 8.836421 8.881912 8.881637 9.192107 20 C 7.544257 5.242698 5.250234 4.912801 5.438268 21 C 8.530573 6.309413 6.508923 6.131034 6.725375 22 C 9.484764 7.380775 7.568030 7.321332 7.829565 23 C 9.563898 7.548909 7.585636 7.508455 7.869292 24 C 8.698725 6.687522 6.542273 6.558382 6.808793 25 C 7.652951 5.487334 5.288067 5.200208 5.508600 26 C 3.288783 2.527655 1.516856 2.516161 3.004353 27 C 4.020741 3.635618 2.525752 3.555135 3.568257 28 C 4.601418 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119498 6.636147 7.564197 33 H 1.077247 2.824507 3.701130 4.708875 5.897309 34 H 4.702447 2.635687 1.919557 2.480672 3.010678 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919307 5.584682 5.822188 4.936930 5.688743 37 H 8.706251 6.488301 6.815134 6.306691 7.009523 38 H 10.310790 8.253306 8.534860 8.253693 8.805586 39 H 9.002525 7.132188 6.871173 7.025580 7.144466 40 H 7.110904 4.981098 4.553584 4.566514 4.737009 41 H 4.528537 3.894212 2.722211 3.780572 3.654791 42 H 5.437339 6.153092 5.413544 6.115784 6.037552 43 H 4.438193 5.042315 4.676272 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134655 45 H 3.272774 1.087361 2.157213 2.846153 4.212739 46 H 6.182666 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192047 5.723102 10.259294 6.735350 27 C 4.828303 7.188270 6.530939 10.535845 7.363989 28 C 6.071712 8.467166 7.875496 11.878826 8.740174 29 C 6.522820 8.911507 8.508113 12.900158 9.518453 30 C 5.828942 8.134683 7.910538 12.683252 9.047372 31 C 4.499867 6.781643 6.560178 11.427219 7.714893 32 H 7.058354 8.499344 7.730621 10.101937 8.036090 33 H 5.474573 7.183823 7.018307 11.441238 8.011367 34 H 2.471885 4.215841 3.205206 7.089146 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825318 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667712 3.397195 40 H 3.756133 4.032374 2.676902 4.580454 2.144324 41 H 4.848316 7.103295 6.269615 9.803103 6.921680 42 H 7.580029 9.971269 9.580132 13.922533 10.586926 43 H 6.474262 8.684000 8.601408 13.555839 9.809053 44 H 3.044834 4.662685 4.599771 9.536060 5.744254 45 H 2.631275 3.929379 3.454795 7.854758 4.314307 46 H 2.745178 4.782774 4.140800 8.473211 5.014655 47 H 2.699150 4.526648 4.395811 9.381807 5.560740 48 H 3.427842 5.713704 5.375102 10.150656 6.475180 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015675 9.054213 9.000452 7.886270 6.675571 27 C 8.707194 9.619738 9.370680 8.140695 7.048273 28 C 10.084168 11.001242 10.734293 9.485973 8.414383 29 C 10.820553 11.834398 11.695286 10.506545 9.357649 30 C 10.279456 11.387149 11.408390 10.317629 9.086626 31 C 8.923401 10.050459 10.127073 9.085930 7.826824 32 H 8.961977 9.525602 9.241071 8.344321 7.703707 33 H 8.978486 10.028899 10.215423 9.381248 8.253475 34 H 5.150189 6.028437 5.845084 4.704528 3.519377 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287239 9.088098 8.706868 7.420462 6.425485 42 H 11.895134 12.900326 12.735461 11.527314 10.398112 43 H 10.990086 12.147999 12.254042 11.213266 9.952423 44 H 6.707663 7.877597 8.207131 7.446382 6.198526 45 H 5.309634 6.355456 6.568334 5.797388 4.631560 46 H 6.363198 7.338807 7.212722 6.061515 4.841819 47 H 6.749456 7.894712 8.044369 7.084353 5.783805 48 H 7.780928 8.868501 8.852825 7.736643 6.467095 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140953 5.140113 5.716541 6.264122 6.259525 33 H 3.391209 4.303523 4.732784 4.444658 3.555379 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235027 8.256940 9.529092 9.938332 9.113069 37 H 8.325903 9.154327 10.513640 11.135356 10.472035 38 H 10.034669 10.647023 12.029425 12.830502 12.335105 39 H 8.102664 8.174854 9.471866 10.586610 10.537726 40 H 5.847113 6.099539 7.447744 8.446297 8.271494 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360045 3.611984 4.716919 5.485407 5.324400 47 H 3.996064 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795495 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720924 0.000000 33 H 2.930144 4.152623 0.000000 34 H 4.416303 5.385349 5.244197 0.000000 35 H 2.803854 7.005383 4.399700 3.489750 0.000000 36 H 7.763250 9.346542 8.018285 5.252158 5.199633 37 H 9.097920 9.409905 9.050674 5.697537 6.828508 38 H 10.983883 10.346172 10.833154 7.058327 8.936544 39 H 9.378737 8.349608 9.753925 4.965061 8.038298 40 H 7.068441 7.169773 7.725664 2.692922 5.585119 41 H 3.358287 5.065724 5.002536 3.154103 4.414042 42 H 3.376724 6.948078 5.218388 6.904250 5.946839 43 H 2.129348 6.938516 3.783355 6.532513 4.530009 44 H 2.971430 5.153166 2.542288 3.533474 2.451455 45 H 4.131067 4.681269 3.705985 2.394659 3.255362 46 H 4.353230 7.438346 6.390443 2.554058 3.054014 47 H 4.500980 8.580168 6.691436 3.838817 2.508829 48 H 3.199624 7.596605 5.773588 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264138 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768316 4.285667 4.942264 2.466165 0.000000 41 H 8.176549 8.845190 10.139086 7.350626 5.424778 42 H 10.993528 12.213375 13.901199 11.568682 9.467828 43 H 9.609602 11.098061 13.062257 11.487140 9.183547 44 H 5.522796 6.718531 8.684807 7.984354 5.778387 45 H 4.826111 5.501554 7.205782 6.319664 4.273415 46 H 5.800382 6.802815 8.359030 6.286904 3.970195 47 H 5.429801 6.937249 8.818642 7.498710 5.131847 48 H 6.718278 8.072713 9.857308 7.990361 5.624807 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372015 6.437115 6.187963 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767090 4.906079 48 H 3.316140 5.104181 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972689385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574183268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2363 2167. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000297 0.000005352 0.000002074 2 9 0.000002759 0.000004152 0.000001954 3 9 -0.000002568 -0.000002197 -0.000001141 4 8 -0.000000994 -0.000001262 -0.000000622 5 7 0.000004509 -0.000001284 0.000000164 6 7 0.000004527 -0.000003503 -0.000000686 7 7 0.000007140 -0.000003008 -0.000000188 8 7 -0.000001313 0.000001219 -0.000000000 9 7 -0.000003540 -0.000007258 -0.000003185 10 6 0.000005874 -0.000004457 -0.000000904 11 6 0.000006174 -0.000000731 0.000000401 12 6 0.000002957 0.000000502 0.000000609 13 6 0.000000248 0.000000722 0.000000381 14 6 -0.000001081 0.000003012 0.000001096 15 6 -0.000003846 0.000003266 0.000000733 16 6 -0.000001046 0.000003121 0.000000917 17 6 -0.000000408 0.000003868 0.000001365 18 6 -0.000001273 0.000001581 0.000000723 19 6 -0.000003339 -0.000005590 -0.000002771 20 6 -0.000001547 -0.000000304 -0.000000321 21 6 -0.000000875 -0.000000142 0.000000020 22 6 -0.000001215 -0.000001952 -0.000000969 23 6 -0.000002586 -0.000003923 -0.000001766 24 6 -0.000003356 -0.000004135 -0.000001779 25 6 -0.000002674 -0.000002376 -0.000001255 26 6 0.000000208 0.000000844 0.000000399 27 6 -0.000001094 -0.000000766 -0.000000519 28 6 -0.000001258 -0.000000591 -0.000000413 29 6 0.000000040 0.000001039 0.000000430 30 6 0.000001400 0.000002693 0.000001129 31 6 0.000001378 0.000002611 0.000001139 32 1 0.000006270 -0.000006391 -0.000001573 33 1 0.000006530 0.000000860 0.000001166 34 1 -0.000001257 -0.000001123 -0.000000598 35 1 -0.000000081 0.000004563 0.000001719 36 1 0.000000097 0.000004575 0.000001731 37 1 0.000000075 0.000001436 0.000000533 38 1 -0.000000845 -0.000001713 -0.000000813 39 1 -0.000004333 -0.000005630 -0.000002715 40 1 -0.000003398 -0.000002438 -0.000001425 41 1 -0.000002151 -0.000002102 -0.000001070 42 1 -0.000000100 0.000001115 0.000000431 43 1 0.000002365 0.000004055 0.000001854 44 1 0.000003885 0.000002259 0.000001357 45 1 0.000002986 0.000000066 0.000000421 46 1 -0.000004798 0.000001713 0.000000012 47 1 -0.000004737 0.000004853 0.000001202 48 1 -0.000004010 0.000003397 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007258 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000056 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= -8.64D-12 DEPred=-1.69D-11 R= 5.12D-01 Trust test= 5.12D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.40119292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 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 0.000050 0.000004 NO Predicted change in Energy=-2.885366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902425 8.102917 6.706440 2 9 0 -1.699299 11.030173 3.033287 3 9 0 2.320464 9.171562 -0.074966 4 8 0 1.177590 8.315637 4.491165 5 7 0 1.079808 11.286309 4.981167 6 7 0 2.364961 11.070325 5.328445 7 7 0 2.159977 13.023996 4.212446 8 7 0 -0.480229 7.326215 6.511738 9 7 0 3.576360 4.014535 12.029146 10 6 0 2.968569 12.139635 4.847027 11 6 0 0.978603 12.447411 4.314573 12 6 0 0.046856 10.313665 5.240522 13 6 0 0.063542 9.133619 4.239019 14 6 0 -1.257823 8.318815 4.395546 15 6 0 -1.261694 7.089059 3.486868 16 6 0 -1.427501 7.895028 5.824004 17 6 0 -2.170426 7.374885 8.072049 18 6 0 -0.877051 7.027943 7.795435 19 6 0 2.820366 4.524903 11.313490 20 6 0 0.069211 6.385527 8.712601 21 6 0 -0.208748 6.272181 10.078877 22 6 0 0.686851 5.661161 10.934425 23 6 0 1.889665 5.153198 10.432846 24 6 0 2.180726 5.263753 9.070509 25 6 0 1.275227 5.874512 8.223229 26 6 0 0.192236 9.629930 2.811446 27 6 0 1.221033 9.172612 1.994444 28 6 0 1.316992 9.629081 0.693071 29 6 0 0.422675 10.534015 0.153047 30 6 0 -0.605859 11.000323 0.959994 31 6 0 -0.699059 10.542204 2.258808 32 1 0 4.029035 12.289146 4.964908 33 1 0 0.039483 12.822839 3.943672 34 1 0 0.993770 7.855494 5.327954 35 1 0 -2.085067 8.974358 4.124938 36 1 0 -2.727296 7.232143 8.981731 37 1 0 -1.126432 6.675138 10.482857 38 1 0 0.465448 5.580171 11.988538 39 1 0 3.109619 4.870259 8.684090 40 1 0 1.494029 5.954910 7.169039 41 1 0 1.937984 8.466362 2.381153 42 1 0 0.532965 10.865607 -0.868458 43 1 0 -1.330843 11.713211 0.596366 44 1 0 -0.907625 10.831400 5.208760 45 1 0 0.198723 9.920713 6.242959 46 1 0 -0.410887 6.452192 3.721453 47 1 0 -2.176910 6.517072 3.627407 48 1 0 -1.196950 7.386867 2.441886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848545 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647495 4.215519 4.784173 0.000000 5 N 5.382260 3.403421 5.619240 3.012401 0.000000 6 N 6.200785 4.667716 5.727489 3.114354 1.348655 7 N 7.487652 4.501083 5.766186 4.817823 2.185693 8 N 2.551119 5.225424 7.391471 2.794644 4.523130 9 N 9.328489 12.568899 13.216721 9.004151 10.430027 10 C 7.363496 5.129283 5.784074 4.237594 2.076915 11 C 6.297462 3.289592 5.639134 4.140331 1.342665 12 C 3.966683 2.904191 5.893056 2.414997 1.442322 13 C 3.993429 2.856276 4.868840 1.404911 2.493522 14 C 2.844566 3.066286 5.789368 2.437291 3.822759 15 C 3.753071 3.991192 5.464003 2.909159 5.033137 16 C 1.731274 4.206080 7.104550 2.956328 4.300903 17 C 1.711941 6.242773 9.474702 4.991689 5.951202 18 C 2.538428 6.274710 8.761416 4.098525 5.466542 19 C 8.171746 11.458956 12.310088 7.975745 9.425735 20 C 3.975516 7.546851 9.489545 4.772248 6.242000 21 C 4.688371 8.631371 10.858354 6.109024 7.265570 22 C 6.059780 9.846217 11.670403 6.985891 8.199877 23 C 6.749153 10.108064 11.258194 6.768430 8.245709 24 C 6.283955 9.206206 9.946366 5.593806 7.362466 25 C 4.971841 7.897097 8.990166 4.460597 6.311632 26 C 5.203813 2.363853 3.615359 2.349413 2.870378 27 C 6.352170 3.613595 2.343332 2.640059 3.661718 28 C 7.502883 4.066654 1.343935 4.021204 4.603306 29 C 7.740380 3.611749 2.347312 4.930554 4.930367 30 C 6.833068 2.344152 3.602620 4.780941 4.369565 31 C 5.530495 1.355880 4.054957 3.669173 3.336061 32 H 8.282667 6.174947 6.167566 4.913649 3.115106 33 H 6.210103 2.658159 5.889325 4.680803 2.125935 34 H 4.140262 4.753598 5.716965 0.972490 3.449370 35 H 2.844580 2.359426 6.089891 3.348576 4.011817 36 H 2.442513 7.132026 10.548221 6.048741 6.850898 37 H 4.410673 8.648156 11.383358 6.625718 7.509926 38 H 6.753324 10.704446 12.722708 8.012523 9.057632 39 H 7.106746 9.643744 9.790047 5.760554 7.680981 40 H 4.914951 7.284235 7.969031 3.583877 5.777731 41 H 6.501519 4.497581 2.583818 2.247903 3.930476 42 H 8.764327 4.498188 2.587387 5.970213 5.890173 43 H 7.268913 2.557516 4.499190 5.745016 5.021949 44 H 3.696876 2.323562 6.410412 3.345464 2.051495 45 H 3.624406 3.890421 6.706652 2.569676 2.057493 46 H 4.224074 4.805361 5.409995 2.566737 5.213227 47 H 3.538604 4.577027 6.401582 3.903022 5.931652 48 H 4.648418 3.725022 4.678876 3.271176 5.180465 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849088 6.687462 0.000000 9 N 9.805664 12.011550 7.606900 0.000000 10 C 1.318912 1.355953 6.150974 10.861376 0.000000 11 C 2.201430 1.318531 5.760415 11.720766 2.082834 12 C 2.440057 3.587216 3.289174 9.910693 3.467767 13 C 3.199095 4.419364 2.954259 9.961475 4.224332 14 C 4.643885 5.818385 2.463366 10.008396 5.715320 15 C 5.691618 6.888960 3.133172 10.287369 6.727070 16 C 4.971003 6.463238 1.301480 8.865699 6.188425 17 C 6.461686 8.096998 2.300805 7.744424 7.714459 18 C 5.739123 7.616692 1.376340 6.843815 7.043528 19 C 8.880919 11.094843 6.465146 1.159381 9.991059 20 C 6.218546 8.288062 2.455723 5.377840 7.513900 21 C 7.225841 9.252723 3.729500 4.819497 8.479069 22 C 7.968823 10.078018 4.867715 3.501292 9.177869 23 C 7.828998 10.035731 5.070847 2.586439 9.009756 24 C 6.910374 9.155467 4.228681 3.501695 8.107789 25 C 6.046798 8.245259 2.849257 4.820760 7.315594 26 C 3.623639 4.165873 4.410383 11.311540 4.260309 27 C 4.003180 4.542501 5.168116 11.525995 4.471503 28 C 4.966096 4.962063 6.510766 12.850465 5.126981 29 C 5.553814 5.069215 7.179009 13.910107 5.576113 30 C 5.283374 4.724780 6.658583 13.741118 5.402184 31 C 4.369188 4.260291 5.336468 12.503966 4.764678 32 H 2.094474 2.144663 6.881630 10.889332 1.077422 33 H 3.224400 2.146905 6.089166 12.468785 3.140440 34 H 3.495040 5.414592 1.963200 8.144244 4.741833 35 H 5.064016 5.867505 3.314920 10.914582 6.006631 36 H 7.349097 8.954165 3.340512 7.705570 8.580333 37 H 7.620726 9.509287 4.075693 5.620148 8.853945 38 H 8.837804 10.897228 5.825660 3.482906 10.014657 39 H 7.089124 9.347772 4.861876 3.484180 8.221117 40 H 5.505795 7.691353 2.492031 5.632210 6.768813 41 H 3.955940 4.916802 4.920307 10.751130 4.542639 42 H 6.465270 5.755119 8.247493 14.918030 6.342088 43 H 6.038613 5.194229 7.413562 14.630745 6.060933 44 H 3.283479 3.900039 3.763873 10.634539 4.106971 45 H 2.617352 4.195219 2.695300 8.931479 3.813697 46 H 5.622714 7.073827 2.924793 9.531949 6.710785 47 H 6.652386 7.841615 3.442790 10.485801 7.718590 48 H 5.881096 6.795665 4.132924 11.228208 6.762030 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438642 1.547836 0.000000 14 C 4.696111 2.528951 1.560260 0.000000 15 C 5.866512 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892056 2.503897 1.499626 2.477757 17 C 7.054469 4.644385 4.772408 3.903911 4.683094 18 C 6.703020 4.263467 4.238712 3.656581 4.326134 19 C 10.730474 8.836462 8.881919 8.881630 9.192068 20 C 7.544275 5.242718 5.250236 4.912798 5.438248 21 C 8.530561 6.309406 6.508910 6.131029 6.725367 22 C 9.484765 7.380781 7.568021 7.321326 7.829548 23 C 9.563934 7.548946 7.585642 7.508448 7.869258 24 C 8.698791 6.687586 6.542295 6.558376 6.808747 25 C 7.653011 5.487396 5.288089 5.200203 5.508557 26 C 3.288764 2.527656 1.516856 2.516161 3.004352 27 C 4.020707 3.635618 2.525752 3.555135 3.568257 28 C 4.601388 4.770871 3.793463 4.696252 4.572377 29 C 4.613940 5.106094 4.334196 5.072473 5.081259 30 C 3.982184 4.384115 3.832061 4.406650 4.702468 31 C 3.266578 3.082084 2.546941 3.133900 3.707952 32 H 3.122998 4.453789 5.119511 6.636155 7.564212 33 H 1.077247 2.824506 3.701102 4.708867 5.897285 34 H 4.702432 2.635696 1.919558 2.480669 3.010670 35 H 4.635097 2.753791 2.157522 1.089632 2.153933 36 H 7.919284 5.584652 5.822173 4.936932 5.688759 37 H 8.706207 6.488263 6.815107 6.306687 7.009528 38 H 10.310774 8.253296 8.534844 8.253688 8.805575 39 H 9.002618 7.132275 6.871206 7.025574 7.144407 40 H 7.110992 4.981188 4.553625 4.566509 4.736949 41 H 4.528496 3.894212 2.722211 3.780573 3.654793 42 H 5.437325 6.153095 5.413544 6.115783 6.037548 43 H 4.438204 5.042318 4.676273 5.095196 5.453675 44 H 2.639871 1.086321 2.183123 2.664027 4.134658 45 H 3.272779 1.087361 2.157212 2.846144 4.212733 46 H 6.182647 4.174694 2.771824 2.157773 1.088349 47 H 6.752657 4.686298 3.498573 2.163571 1.088366 48 H 5.817997 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715995 6.598283 5.684436 0.000000 20 C 3.586465 2.530831 1.466050 4.218460 0.000000 21 C 4.714121 3.015211 2.496380 3.708475 1.398863 22 C 5.964650 4.392502 3.763926 2.446765 2.417166 23 C 6.305762 5.195536 4.257384 1.427058 2.791403 24 C 5.521114 4.938251 3.753422 2.446631 2.417638 25 C 4.140471 3.761183 2.479054 3.709261 1.398248 26 C 3.835224 6.192039 5.723099 10.259295 6.735348 27 C 4.828301 7.188262 6.530931 10.535829 7.363978 28 C 6.071710 8.467160 7.875488 11.878808 8.740163 29 C 6.522819 8.911502 8.508109 12.900149 9.518448 30 C 5.828942 8.134679 7.910538 12.683256 9.047374 31 C 4.499867 6.781638 6.560179 11.427228 7.714898 32 H 7.058336 8.499270 7.730576 10.101923 8.036051 33 H 5.474580 7.183829 7.018329 11.441298 8.011402 34 H 2.471878 4.215825 3.205195 7.089142 3.804136 35 H 2.117587 4.259729 4.326706 9.774263 5.691187 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825317 2.718743 2.721930 4.570632 2.155746 38 H 6.851518 5.050517 4.634702 2.667380 3.396670 39 H 6.157497 5.875936 4.619399 2.667712 3.397195 40 H 3.756131 4.032368 2.676900 4.580455 2.144324 41 H 4.848313 7.103285 6.269603 9.803078 6.921663 42 H 7.580028 9.971265 9.580128 13.922521 10.586920 43 H 6.474262 8.683998 8.601410 13.555850 9.809059 44 H 3.044845 4.662680 4.599794 9.536119 5.744292 45 H 2.631261 3.929336 3.454792 7.854812 4.314330 46 H 2.745178 4.782784 4.140788 8.473161 5.014628 47 H 2.699151 4.526669 4.395803 9.381758 5.560716 48 H 3.427843 5.713715 5.375095 10.150617 6.475161 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015661 9.054202 9.000452 7.886283 6.675585 27 C 8.707172 9.619715 9.370666 8.140693 7.048274 28 C 10.084147 11.001218 10.734277 9.485968 8.414381 29 C 10.820538 11.834383 11.695278 10.506547 9.357652 30 C 10.279449 11.387144 11.408394 10.317643 9.086639 31 C 8.923396 10.050456 10.127081 9.085950 7.826843 32 H 8.961883 9.525519 9.241050 8.344360 7.703742 33 H 8.978502 10.028926 10.215476 9.381320 8.253540 34 H 5.150165 6.028418 5.845079 4.704541 3.519393 35 H 6.802332 8.064113 8.377915 7.511608 6.139756 36 H 2.910041 4.235256 5.267264 5.288773 4.294027 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287210 9.088066 8.706845 7.420452 6.425479 42 H 11.895118 12.900310 12.735451 11.527313 10.398113 43 H 10.990083 12.147999 12.254052 11.213283 9.952439 44 H 6.707678 7.877625 8.207185 7.446456 6.198597 45 H 5.309622 6.355463 6.568382 5.797469 4.631638 46 H 6.363183 7.338782 7.212677 6.061455 4.841764 47 H 6.749452 7.894696 8.044326 7.084290 5.783746 48 H 7.780919 8.868483 8.852791 7.736598 6.467055 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140997 5.140167 5.716617 6.264209 6.259604 33 H 3.391156 4.303454 4.732708 4.444591 3.555329 34 H 3.181806 3.591482 4.973150 5.854937 5.614966 35 H 2.709454 3.938097 4.876512 4.949466 4.038498 36 H 7.235017 8.256931 9.529084 9.938327 9.113065 37 H 8.325878 9.154296 10.513611 11.135333 10.472018 38 H 10.034651 10.646993 12.029396 12.830481 12.335094 39 H 8.102687 8.174862 9.471868 10.586619 10.537748 40 H 5.847141 6.099555 7.447754 8.446310 8.271516 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400943 3.862815 3.371050 2.159134 1.079831 44 H 2.898335 4.196975 5.175513 5.236256 4.262818 45 H 3.443818 4.433357 5.668935 6.124812 5.451847 46 H 3.360043 3.611981 4.716915 5.485402 5.324394 47 H 3.996064 4.611342 5.522886 5.913108 5.448196 48 H 2.664158 3.039034 3.795494 4.215034 3.949995 31 32 33 34 35 31 C 0.000000 32 H 5.720983 0.000000 33 H 2.930103 4.152623 0.000000 34 H 4.416304 5.385341 5.244179 0.000000 35 H 2.803855 7.005398 4.399702 3.489747 0.000000 36 H 7.763243 9.346451 8.018291 5.252140 5.199636 37 H 9.097903 9.409766 9.050665 5.697502 6.828509 38 H 10.983875 10.346056 10.833170 7.058300 8.936545 39 H 9.378765 8.349702 9.754016 4.965088 8.038299 40 H 7.068471 7.169867 7.725746 2.692968 5.585119 41 H 3.358287 5.065763 5.002466 3.154098 4.414044 42 H 3.376724 6.948174 5.218321 6.904248 5.946840 43 H 2.129348 6.938599 3.783322 6.532513 4.530010 44 H 2.971423 5.153164 2.542301 3.533486 2.451457 45 H 4.131068 4.681257 3.705997 2.394673 3.255349 46 H 4.353226 7.438354 6.390412 2.554048 3.054014 47 H 4.500977 8.580180 6.691421 3.838808 2.508830 48 H 3.199619 7.596637 5.773553 3.653526 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264155 0.000000 38 H 4.686525 2.449512 0.000000 39 H 6.303702 4.943408 4.291269 0.000000 40 H 4.768308 4.285667 4.942265 2.466166 0.000000 41 H 8.176537 8.845153 10.139048 7.350625 5.424789 42 H 10.993524 12.213353 13.901177 11.568686 9.467837 43 H 9.609599 11.098048 13.062252 11.487166 9.183571 44 H 5.522785 6.718519 8.684822 7.984445 5.778477 45 H 4.826061 5.501503 7.205771 6.319772 4.273528 46 H 5.800396 6.802815 8.359012 6.286830 3.970119 47 H 5.429829 6.937269 8.818637 7.498628 5.131762 48 H 6.718294 8.072717 9.857296 7.990304 5.624753 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656851 6.245722 4.714964 0.000000 45 H 4.478137 7.181698 6.118548 1.767180 0.000000 46 H 3.372014 6.437109 6.187957 4.651483 4.331311 47 H 4.720724 6.816596 6.074775 4.767094 4.906070 48 H 3.316144 5.104176 4.705435 4.427652 4.776655 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389275 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5970930191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572424113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000017 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1337. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000186 0.000005508 0.000002034 2 9 0.000002869 0.000004148 0.000001851 3 9 -0.000002451 -0.000002248 -0.000001256 4 8 -0.000001105 -0.000001262 -0.000000675 5 7 0.000004779 -0.000001041 -0.000000119 6 7 0.000004255 -0.000003528 -0.000000701 7 7 0.000007006 -0.000002820 -0.000000218 8 7 -0.000001531 0.000001196 0.000000574 9 7 -0.000003590 -0.000007209 -0.000003190 10 6 0.000006036 -0.000004653 -0.000000943 11 6 0.000006022 -0.000000921 0.000000808 12 6 0.000002993 0.000000496 0.000000601 13 6 0.000000308 0.000000708 0.000000223 14 6 -0.000001098 0.000003052 0.000000935 15 6 -0.000003813 0.000003304 0.000000746 16 6 -0.000000537 0.000002829 0.000001206 17 6 -0.000000178 0.000003673 0.000001329 18 6 -0.000000823 0.000001636 0.000000209 19 6 -0.000003011 -0.000005803 -0.000002519 20 6 -0.000001633 -0.000000269 -0.000000339 21 6 -0.000000931 -0.000000077 -0.000000357 22 6 -0.000001494 -0.000001863 -0.000000884 23 6 -0.000002602 -0.000003910 -0.000001817 24 6 -0.000003304 -0.000004055 -0.000002069 25 6 -0.000002980 -0.000002206 -0.000001241 26 6 0.000000184 0.000000917 0.000000303 27 6 -0.000001216 -0.000000737 -0.000000368 28 6 -0.000001247 -0.000000674 -0.000000199 29 6 -0.000000017 0.000001139 0.000000318 30 6 0.000001349 0.000002709 0.000001244 31 6 0.000001393 0.000002530 0.000001270 32 1 0.000006346 -0.000006362 -0.000001624 33 1 0.000006589 0.000000847 0.000001229 34 1 -0.000001270 -0.000001140 -0.000000541 35 1 -0.000000128 0.000004593 0.000001714 36 1 0.000000031 0.000004595 0.000001758 37 1 0.000000092 0.000001361 0.000000554 38 1 -0.000000851 -0.000001767 -0.000000719 39 1 -0.000004255 -0.000005619 -0.000002697 40 1 -0.000003366 -0.000002432 -0.000001298 41 1 -0.000002166 -0.000002105 -0.000001125 42 1 -0.000000098 0.000001133 0.000000384 43 1 0.000002384 0.000004061 0.000001846 44 1 0.000003871 0.000002222 0.000001331 45 1 0.000002975 0.000000104 0.000000452 46 1 -0.000004804 0.000001718 0.000000025 47 1 -0.000004772 0.000004815 0.000001196 48 1 -0.000004024 0.000003406 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007209 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000074 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 2.59D-11 DEPred=-2.89D-11 R=-8.98D-01 Trust test=-8.98D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.09941696D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38436 0.61564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 0.00000 2.49166 R13 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-3.13371 -0.00000 -0.00000 0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 -0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 -0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.317668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902436 8.102889 6.706428 2 9 0 -1.699284 11.030186 3.033306 3 9 0 2.320448 9.171562 -0.074978 4 8 0 1.177587 8.315614 4.491151 5 7 0 1.079824 11.286295 4.981162 6 7 0 2.364987 11.070298 5.328398 7 7 0 2.159979 13.023993 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576363 4.014576 12.029170 10 6 0 2.968585 12.139614 4.846984 11 6 0 0.978605 12.447412 4.314596 12 6 0 0.046875 10.313650 5.240526 13 6 0 0.063546 9.133609 4.239017 14 6 0 -1.257825 8.318816 4.395546 15 6 0 -1.261710 7.089064 3.486862 16 6 0 -1.427503 7.895022 5.824002 17 6 0 -2.170438 7.374858 8.072038 18 6 0 -0.877056 7.027934 7.795432 19 6 0 2.820368 4.524934 11.313509 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208770 6.272155 10.078873 22 6 0 0.686830 5.661144 10.934427 23 6 0 1.889665 5.153218 10.432859 24 6 0 2.180744 5.263798 9.070528 25 6 0 1.275242 5.874547 8.223243 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221026 9.172606 1.994436 28 6 0 1.316983 9.629084 0.693067 29 6 0 0.422672 10.534030 0.153053 30 6 0 -0.605854 11.000342 0.960007 31 6 0 -0.699052 10.542214 2.258819 32 1 0 4.029056 12.289117 4.964836 33 1 0 0.039476 12.822853 3.943730 34 1 0 0.993770 7.855477 5.327944 35 1 0 -2.085065 8.974367 4.124944 36 1 0 -2.727312 7.232106 8.981716 37 1 0 -1.126470 6.675083 10.482845 38 1 0 0.465414 5.580135 11.988535 39 1 0 3.109652 4.870333 8.684118 40 1 0 1.494060 5.954964 7.169057 41 1 0 1.937973 8.466348 2.381137 42 1 0 0.532961 10.865628 -0.868450 43 1 0 -1.330834 11.713238 0.596388 44 1 0 -0.907606 10.831387 5.208779 45 1 0 0.198754 9.920693 6.242959 46 1 0 -0.410907 6.452188 3.721440 47 1 0 -2.176931 6.517084 3.627400 48 1 0 -1.196968 7.386877 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848553 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215519 4.784173 0.000000 5 N 5.382287 3.403407 5.619234 3.012409 0.000000 6 N 6.200825 4.667693 5.727447 3.114351 1.348655 7 N 7.487674 4.501061 5.766193 4.817842 2.185693 8 N 2.551119 5.225416 7.391477 2.794644 4.523124 9 N 9.328489 12.568883 13.216741 9.004154 10.430006 10 C 7.363530 5.129256 5.784041 4.237602 2.076915 11 C 6.297477 3.289578 5.639158 4.140352 1.342665 12 C 3.966707 2.904189 5.893054 2.414999 1.442322 13 C 3.993439 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753056 3.991194 5.464005 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300907 17 C 1.711941 6.242774 9.474707 4.991697 5.951223 18 C 2.538429 6.274705 8.761423 4.098530 5.466547 19 C 8.171746 11.458941 12.310106 7.975748 9.425716 20 C 3.975516 7.546842 9.489555 4.772253 6.241997 21 C 4.688369 8.631368 10.858370 6.109038 7.265586 22 C 6.059779 9.846210 11.670421 6.985904 8.199885 23 C 6.749153 10.108051 11.258210 6.768434 8.245694 24 C 6.283957 9.206187 9.946377 5.593800 7.362431 25 C 4.971843 7.897079 8.990174 4.460589 6.311599 26 C 5.203819 2.363853 3.615359 2.349413 2.870371 27 C 6.352173 3.613595 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740382 3.611749 2.347312 4.930554 4.930354 30 C 6.833072 2.344152 3.602620 4.780941 4.369550 31 C 5.530501 1.355880 4.054957 3.669173 3.336047 32 H 8.282706 6.174916 6.167514 4.913652 3.115106 33 H 6.210105 2.658159 5.889378 4.680829 2.125935 34 H 4.140272 4.753597 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132028 10.548226 6.048751 6.850924 37 H 4.410670 8.648160 11.383377 6.625739 7.509962 38 H 6.753321 10.704443 12.722730 8.012540 9.057651 39 H 7.106749 9.643720 9.790055 5.760539 7.680928 40 H 4.914955 7.284213 7.969032 3.583853 5.777678 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764329 4.498188 2.587387 5.970213 5.890160 43 H 7.268917 2.557516 4.499190 5.745015 5.021932 44 H 3.696891 2.323565 6.410416 3.345464 2.051494 45 H 3.624444 3.890423 6.706647 2.569674 2.057495 46 H 4.224059 4.805362 5.409998 2.566734 5.213230 47 H 3.538580 4.577028 6.401583 3.903020 5.931652 48 H 4.648404 3.725024 4.678877 3.271173 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687459 0.000000 9 N 9.805661 12.011533 7.606902 0.000000 10 C 1.318912 1.355953 6.150977 10.861374 0.000000 11 C 2.201430 1.318531 5.760406 11.720739 2.082834 12 C 2.440057 3.587216 3.289161 9.910666 3.467768 13 C 3.199085 4.419369 2.954255 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715316 15 C 5.691609 6.888963 3.133183 10.287393 6.727064 16 C 4.971014 6.463241 1.301480 8.865701 6.188434 17 C 6.461727 8.097018 2.300805 7.744424 7.714495 18 C 5.739147 7.616699 1.376340 6.843815 7.043549 19 C 8.880919 11.094829 6.465147 1.159381 9.991060 20 C 6.218563 8.288062 2.455724 5.377841 7.513915 21 C 7.225885 9.252744 3.729502 4.819497 8.479111 22 C 7.968859 10.078032 4.867716 3.501292 9.177905 23 C 7.829003 10.035722 5.070848 2.586439 9.009761 24 C 6.910348 9.155436 4.228681 3.501696 8.107765 25 C 6.046776 8.245231 2.849258 4.820761 7.315572 26 C 3.623611 4.165872 4.410381 11.311540 4.260288 27 C 4.003146 4.542508 5.168119 11.526005 4.471480 28 C 4.966055 4.962064 6.510769 12.850477 5.126947 29 C 5.553771 5.069204 7.179010 13.910112 5.576071 30 C 5.283335 4.724760 6.658581 13.741115 5.402143 31 C 4.369156 4.260275 5.336465 12.503960 4.764646 32 H 2.094474 2.144663 6.881638 10.889343 1.077422 33 H 3.224400 2.146904 6.089152 12.468747 3.140440 34 H 3.495040 5.414604 1.963201 8.144246 4.741840 35 H 5.064009 5.867498 3.314919 10.914581 6.006623 36 H 7.349146 8.954189 3.340512 7.705569 8.580378 37 H 7.620795 9.509328 4.075695 5.620147 8.854011 38 H 8.837856 10.897254 5.825662 3.482905 10.014708 39 H 7.089072 9.347722 4.861877 3.484181 8.221067 40 H 5.505740 7.691305 2.492031 5.632210 6.768763 41 H 3.955912 4.916819 4.920312 10.751146 4.542626 42 H 6.465225 5.755105 8.247495 14.918037 6.342042 43 H 6.038575 5.194202 7.413560 14.630738 6.060889 44 H 3.283481 3.900035 3.763851 10.634502 4.106971 45 H 2.617361 4.195219 2.695286 8.931445 3.813702 46 H 5.622707 7.073837 2.924808 9.531981 6.710785 47 H 6.652380 7.841615 3.442804 10.485832 7.718586 48 H 5.881079 6.795666 4.132934 11.228233 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438653 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054477 4.644398 4.772415 3.903911 4.683087 18 C 6.703017 4.263464 4.238713 3.656582 4.326138 19 C 10.730449 8.836437 8.881914 8.881634 9.192091 20 C 7.544264 5.242706 5.250234 4.912800 5.438260 21 C 8.530566 6.309409 6.508917 6.131032 6.725373 22 C 9.484762 7.380776 7.568025 7.321330 7.829559 23 C 9.563913 7.548924 7.585638 7.508452 7.869278 24 C 8.698754 6.687549 6.542282 6.558380 6.808774 25 C 7.652977 5.487360 5.288076 5.200206 5.508583 26 C 3.288777 2.527655 1.516856 2.516161 3.004353 27 C 4.020729 3.635618 2.525752 3.555135 3.568258 28 C 4.601407 4.770870 3.793463 4.696253 4.572379 29 C 4.613950 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406651 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119503 6.636150 7.564203 33 H 1.077247 2.824506 3.701120 4.708872 5.897300 34 H 4.702443 2.635691 1.919557 2.480671 3.010675 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919296 5.584669 5.822181 4.936931 5.688750 37 H 8.706229 6.488283 6.815122 6.306689 7.009526 38 H 10.310781 8.253300 8.534853 8.253691 8.805582 39 H 9.002567 7.132225 6.871187 7.025578 7.144442 40 H 7.110944 4.981136 4.553602 4.566512 4.736984 41 H 4.528523 3.894212 2.722211 3.780573 3.654793 42 H 5.437334 6.153093 5.413544 6.115784 6.037551 43 H 4.438197 5.042316 4.676273 5.095197 5.453678 44 H 2.639865 1.086321 2.183123 2.664023 4.134655 45 H 3.272775 1.087361 2.157213 2.846150 4.212737 46 H 6.182660 4.174695 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818006 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446765 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709261 1.398247 26 C 3.835225 6.192044 5.723101 10.259294 6.735349 27 C 4.828303 7.188267 6.530936 10.535838 7.363984 28 C 6.071711 8.467164 7.875493 11.878818 8.740170 29 C 6.522820 8.911505 8.508112 12.900154 9.518451 30 C 5.828942 8.134681 7.910538 12.683253 9.047373 31 C 4.499867 6.781640 6.560178 11.427222 7.714895 32 H 7.058348 8.499316 7.730605 10.101937 8.036077 33 H 5.474575 7.183822 7.018314 11.441262 8.011379 34 H 2.471882 4.215834 3.205201 7.089144 3.804140 35 H 2.117586 4.259727 4.326704 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718739 2.721930 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580454 2.144324 41 H 4.848315 7.103291 6.269610 9.803093 6.921673 42 H 7.580029 9.971267 9.580130 13.922528 10.586924 43 H 6.474262 8.683999 8.601409 13.555844 9.809055 44 H 3.044837 4.662681 4.599779 9.536083 5.744268 45 H 2.631270 3.929361 3.454793 7.854780 4.314316 46 H 2.745178 4.782778 4.140795 8.473191 5.014644 47 H 2.699151 4.526657 4.395808 9.381787 5.560731 48 H 3.427843 5.713708 5.375100 10.150641 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015669 9.054208 9.000452 7.886276 6.675577 27 C 8.707184 9.619728 9.370675 8.140695 7.048274 28 C 10.084159 11.001231 10.734286 9.485972 8.414383 29 C 10.820546 11.834391 11.695282 10.506547 9.357651 30 C 10.279453 11.387146 11.408391 10.317635 9.086632 31 C 8.923398 10.050457 10.127076 9.085939 7.826833 32 H 8.961941 9.525571 9.241067 8.344343 7.703727 33 H 8.978489 10.028907 10.215444 9.381279 8.253502 34 H 5.150178 6.028429 5.845082 4.704534 3.519384 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287227 9.088084 8.706858 7.420458 6.425483 42 H 11.895127 12.900319 12.735457 11.527314 10.398113 43 H 10.990084 12.147998 12.254046 11.213273 9.952430 44 H 6.707667 7.877606 8.207152 7.446412 6.198555 45 H 5.309628 6.355458 6.568353 5.797422 4.631593 46 H 6.363193 7.338798 7.212704 6.061490 4.841797 47 H 6.749456 7.894707 8.044352 7.084327 5.783781 48 H 7.780925 8.868494 8.852811 7.736625 6.467079 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140969 5.140131 5.716567 6.264152 6.259552 33 H 3.391190 4.303499 4.732757 4.444635 3.555362 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235022 8.256936 9.529089 9.938330 9.113067 37 H 8.325891 9.154313 10.513627 11.135346 10.472027 38 H 10.034661 10.647010 12.029413 12.830493 12.335100 39 H 8.102674 8.174858 9.471867 10.586614 10.537736 40 H 5.847126 6.099547 7.447749 8.446303 8.271504 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236261 4.262823 45 H 3.443817 4.433354 5.668931 6.124809 5.451845 46 H 3.360045 3.611983 4.716918 5.485406 5.324398 47 H 3.996065 4.611343 5.522888 5.913111 5.448198 48 H 2.664159 3.039034 3.795496 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720945 0.000000 33 H 2.930130 4.152623 0.000000 34 H 4.416303 5.385348 5.244192 0.000000 35 H 2.803854 7.005388 4.399700 3.489749 0.000000 36 H 7.763247 9.346507 8.018283 5.252151 5.199634 37 H 9.097912 9.409849 9.050665 5.697522 6.828508 38 H 10.983879 10.346126 10.833156 7.058315 8.936544 39 H 9.378749 8.349654 9.753965 4.965072 8.038299 40 H 7.068455 7.169818 7.725700 2.692942 5.585119 41 H 3.358287 5.065737 5.002511 3.154101 4.414043 42 H 3.376724 6.948110 5.218364 6.904249 5.946840 43 H 2.129348 6.938544 3.783344 6.532513 4.530010 44 H 2.971427 5.153165 2.542292 3.533478 2.451455 45 H 4.131068 4.681265 3.705989 2.394665 3.255357 46 H 4.353229 7.438350 6.390432 2.554054 3.054014 47 H 4.500979 8.580173 6.691430 3.838814 2.508830 48 H 3.199622 7.596617 5.773575 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264146 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845174 10.139070 7.350627 5.424784 42 H 10.993527 12.213365 13.901190 11.568684 9.467833 43 H 9.609601 11.098055 13.062254 11.487151 9.183558 44 H 5.522790 6.718523 8.684810 7.984392 5.778425 45 H 4.826091 5.501531 7.205775 6.319709 4.273463 46 H 5.800388 6.802816 8.359024 6.286873 3.970163 47 H 5.429813 6.937258 8.818641 7.498676 5.131811 48 H 6.718285 8.072715 9.857304 7.990338 5.624785 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478133 7.181695 6.118548 1.767180 0.000000 46 H 3.372016 6.437114 6.187961 4.651480 4.331313 47 H 4.720724 6.816599 6.074779 4.767091 4.906076 48 H 3.316143 5.104180 4.705440 4.427652 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972207201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573701093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000012 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2793 1514. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000053 0.000005424 0.000002046 2 9 0.000002819 0.000004136 0.000001918 3 9 -0.000002506 -0.000002227 -0.000001198 4 8 -0.000001023 -0.000001281 -0.000000619 5 7 0.000004488 -0.000001260 0.000000143 6 7 0.000004319 -0.000003509 -0.000000762 7 7 0.000007217 -0.000002906 -0.000000182 8 7 -0.000001461 0.000001194 0.000000291 9 7 -0.000003567 -0.000007235 -0.000003207 10 6 0.000005981 -0.000004423 -0.000000940 11 6 0.000006106 -0.000000965 0.000000551 12 6 0.000002983 0.000000570 0.000000595 13 6 0.000000261 0.000000853 0.000000316 14 6 -0.000001060 0.000003039 0.000000999 15 6 -0.000003827 0.000003258 0.000000723 16 6 -0.000000803 0.000002999 0.000001039 17 6 -0.000000211 0.000003773 0.000001399 18 6 -0.000001076 0.000001588 0.000000479 19 6 -0.000003085 -0.000005766 -0.000002535 20 6 -0.000001611 -0.000000272 -0.000000366 21 6 -0.000000869 -0.000000117 -0.000000176 22 6 -0.000001417 -0.000001874 -0.000000888 23 6 -0.000002668 -0.000003870 -0.000001803 24 6 -0.000003340 -0.000004080 -0.000002037 25 6 -0.000002861 -0.000002284 -0.000001242 26 6 0.000000131 0.000000900 0.000000345 27 6 -0.000001196 -0.000000740 -0.000000405 28 6 -0.000001285 -0.000000578 -0.000000397 29 6 0.000000022 0.000001067 0.000000399 30 6 0.000001375 0.000002677 0.000001234 31 6 0.000001478 0.000002504 0.000001178 32 1 0.000006288 -0.000006386 -0.000001589 33 1 0.000006551 0.000000878 0.000001186 34 1 -0.000001253 -0.000001131 -0.000000591 35 1 -0.000000100 0.000004566 0.000001720 36 1 0.000000067 0.000004579 0.000001739 37 1 0.000000084 0.000001408 0.000000548 38 1 -0.000000833 -0.000001742 -0.000000775 39 1 -0.000004270 -0.000005643 -0.000002701 40 1 -0.000003380 -0.000002444 -0.000001356 41 1 -0.000002137 -0.000002117 -0.000001082 42 1 -0.000000094 0.000001118 0.000000419 43 1 0.000002367 0.000004066 0.000001842 44 1 0.000003944 0.000002224 0.000001364 45 1 0.000002980 0.000000073 0.000000399 46 1 -0.000004814 0.000001724 0.000000013 47 1 -0.000004755 0.000004838 0.000001204 48 1 -0.000004012 0.000003393 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007235 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000019 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= -2.27D-11 DEPred=-4.32D-11 R= 5.27D-01 Trust test= 5.27D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.00382629D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 -0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 -0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14659 0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 -0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 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-0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.724693D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902432 8.102896 6.706431 2 9 0 -1.699288 11.030182 3.033302 3 9 0 2.320452 9.171563 -0.074975 4 8 0 1.177588 8.315620 4.491154 5 7 0 1.079820 11.286299 4.981164 6 7 0 2.364980 11.070305 5.328410 7 7 0 2.159978 13.023995 4.212446 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576361 4.014564 12.029165 10 6 0 2.968580 12.139620 4.846996 11 6 0 0.978604 12.447412 4.314591 12 6 0 0.046870 10.313654 5.240525 13 6 0 0.063545 9.133612 4.239017 14 6 0 -1.257824 8.318815 4.395546 15 6 0 -1.261705 7.089062 3.486863 16 6 0 -1.427502 7.895023 5.824003 17 6 0 -2.170434 7.374864 8.072041 18 6 0 -0.877054 7.027936 7.795433 19 6 0 2.820367 4.524925 11.313505 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208763 6.272164 10.078875 22 6 0 0.686837 5.661151 10.934427 23 6 0 1.889664 5.153213 10.432856 24 6 0 2.180738 5.263784 9.070523 25 6 0 1.275237 5.874535 8.223239 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221028 9.172608 1.994438 28 6 0 1.316985 9.629084 0.693068 29 6 0 0.422673 10.534027 0.153051 30 6 0 -0.605856 11.000337 0.960004 31 6 0 -0.699054 10.542212 2.258816 32 1 0 4.029050 12.289126 4.964855 33 1 0 0.039477 12.822849 3.943716 34 1 0 0.993771 7.855482 5.327947 35 1 0 -2.085065 8.974364 4.124942 36 1 0 -2.727307 7.232116 8.981720 37 1 0 -1.126458 6.675102 10.482849 38 1 0 0.465424 5.580149 11.988537 39 1 0 3.109641 4.870308 8.684110 40 1 0 1.494050 5.954945 7.169052 41 1 0 1.937977 8.466352 2.381141 42 1 0 0.532961 10.865624 -0.868452 43 1 0 -1.330837 11.713231 0.596382 44 1 0 -0.907611 10.831390 5.208774 45 1 0 0.198746 9.920698 6.242959 46 1 0 -0.410901 6.452189 3.721443 47 1 0 -2.176924 6.517080 3.627401 48 1 0 -1.196962 7.386874 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848550 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647501 4.215519 4.784173 0.000000 5 N 5.382280 3.403410 5.619236 3.012407 0.000000 6 N 6.200814 4.667698 5.727458 3.114352 1.348655 7 N 7.487668 4.501067 5.766192 4.817838 2.185693 8 N 2.551119 5.225418 7.391476 2.794644 4.523126 9 N 9.328489 12.568887 13.216737 9.004154 10.430012 10 C 7.363521 5.129263 5.784049 4.237600 2.076915 11 C 6.297473 3.289582 5.639152 4.140347 1.342665 12 C 3.966701 2.904190 5.893055 2.414998 1.442322 13 C 3.993436 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753060 3.991194 5.464005 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242773 9.474706 4.991695 5.951217 18 C 2.538429 6.274706 8.761421 4.098529 5.466545 19 C 8.171746 11.458945 12.310103 7.975748 9.425721 20 C 3.975516 7.546844 9.489553 4.772252 6.241997 21 C 4.688370 8.631367 10.858366 6.109034 7.265579 22 C 6.059779 9.846211 11.670416 6.985900 8.199882 23 C 6.749153 10.108054 11.258207 6.768434 8.245698 24 C 6.283956 9.206193 9.946376 5.593803 7.362443 25 C 4.971843 7.897085 8.990173 4.460592 6.311610 26 C 5.203818 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613595 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603300 29 C 7.740381 3.611749 2.347312 4.930554 4.930357 30 C 6.833071 2.344152 3.602620 4.780941 4.369554 31 C 5.530499 1.355880 4.054957 3.669173 3.336051 32 H 8.282696 6.174924 6.167527 4.913652 3.115106 33 H 6.210104 2.658160 5.889364 4.680823 2.125935 34 H 4.140269 4.753597 5.716967 0.972490 3.449372 35 H 2.844579 2.359426 6.089891 3.348575 4.011814 36 H 2.442512 7.132027 10.548225 6.048749 6.850917 37 H 4.410670 8.648156 11.383372 6.625732 7.509949 38 H 6.753322 10.704442 12.722724 8.012535 9.057643 39 H 7.106748 9.643728 9.790055 5.760545 7.680945 40 H 4.914954 7.284221 7.969034 3.583863 5.777696 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890163 43 H 7.268915 2.557516 4.499190 5.745015 5.021936 44 H 3.696887 2.323564 6.410415 3.345464 2.051494 45 H 3.624434 3.890423 6.706648 2.569674 2.057494 46 H 4.224063 4.805362 5.409998 2.566735 5.213229 47 H 3.538587 4.577028 6.401583 3.903020 5.931652 48 H 4.648408 3.725024 4.678877 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849091 6.687460 0.000000 9 N 9.805664 12.011539 7.606901 0.000000 10 C 1.318912 1.355953 6.150977 10.861376 0.000000 11 C 2.201429 1.318532 5.760408 11.720747 2.082834 12 C 2.440057 3.587216 3.289164 9.910674 3.467768 13 C 3.199087 4.419368 2.954257 9.961472 4.224329 14 C 4.643882 5.818385 2.463368 10.008399 5.715317 15 C 5.691611 6.888963 3.133180 10.287387 6.727066 16 C 4.971011 6.463240 1.301480 8.865700 6.188432 17 C 6.461716 8.097012 2.300805 7.744424 7.714485 18 C 5.739141 7.616697 1.376340 6.843815 7.043543 19 C 8.880920 11.094834 6.465147 1.159381 9.991061 20 C 6.218559 8.288062 2.455723 5.377841 7.513911 21 C 7.225872 9.252736 3.729501 4.819497 8.479098 22 C 7.968848 10.078027 4.867715 3.501293 9.177894 23 C 7.829002 10.035725 5.070848 2.586439 9.009761 24 C 6.910358 9.155447 4.228681 3.501696 8.107774 25 C 6.046784 8.245241 2.849258 4.820761 7.315581 26 C 3.623618 4.165872 4.410382 11.311541 4.260293 27 C 4.003155 4.542506 5.168118 11.526003 4.471486 28 C 4.966066 4.962064 6.510769 12.850475 5.126956 29 C 5.553782 5.069207 7.179010 13.910112 5.576082 30 C 5.283345 4.724765 6.658581 13.741116 5.402154 31 C 4.369164 4.260280 5.336465 12.503962 4.764654 32 H 2.094474 2.144663 6.881636 10.889342 1.077422 33 H 3.224400 2.146904 6.089156 12.468758 3.140440 34 H 3.495040 5.414601 1.963201 8.144246 4.741838 35 H 5.064011 5.867500 3.314919 10.914582 6.006625 36 H 7.349133 8.954182 3.340512 7.705569 8.580366 37 H 7.620774 9.509313 4.075693 5.620148 8.853990 38 H 8.837840 10.897244 5.825661 3.482906 10.014692 39 H 7.089091 9.347740 4.861877 3.484181 8.221085 40 H 5.505760 7.691322 2.492032 5.632210 6.768781 41 H 3.955919 4.916815 4.920311 10.751143 4.542629 42 H 6.465237 5.755109 8.247495 14.918036 6.342054 43 H 6.038584 5.194209 7.413560 14.630741 6.060900 44 H 3.283481 3.900036 3.763857 10.634512 4.106971 45 H 2.617359 4.195219 2.695290 8.931454 3.813701 46 H 5.622709 7.073834 2.924804 9.531973 6.710785 47 H 6.652382 7.841615 3.442801 10.485824 7.718587 48 H 5.881083 6.795666 4.132931 11.228227 6.762020 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503897 1.499627 2.477758 17 C 7.054474 4.644394 4.772413 3.903911 4.683089 18 C 6.703018 4.263464 4.238713 3.656581 4.326137 19 C 10.730456 8.836444 8.881916 8.881633 9.192085 20 C 7.544266 5.242709 5.250235 4.912799 5.438257 21 C 8.530562 6.309406 6.508914 6.131031 6.725372 22 C 9.484761 7.380776 7.568024 7.321328 7.829556 23 C 9.563919 7.548930 7.585639 7.508451 7.869273 24 C 8.698766 6.687560 6.542287 6.558379 6.808767 25 C 7.652988 5.487371 5.288081 5.200206 5.508575 26 C 3.288774 2.527655 1.516856 2.516161 3.004353 27 C 4.020724 3.635618 2.525752 3.555135 3.568257 28 C 4.601402 4.770870 3.793463 4.696253 4.572379 29 C 4.613948 5.106093 4.334196 5.072474 5.081261 30 C 3.982184 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119505 6.636151 7.564205 33 H 1.077247 2.824506 3.701116 4.708871 5.897296 34 H 4.702440 2.635692 1.919558 2.480671 3.010674 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919292 5.584664 5.822179 4.936931 5.688752 37 H 8.706219 6.488275 6.815116 6.306688 7.009527 38 H 10.310776 8.253297 8.534849 8.253690 8.805581 39 H 9.002584 7.132240 6.871194 7.025577 7.144432 40 H 7.110961 4.981153 4.553611 4.566512 4.736974 41 H 4.528516 3.894212 2.722211 3.780573 3.654793 42 H 5.437333 6.153093 5.413544 6.115784 6.037550 43 H 4.438199 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183122 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182657 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015209 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446765 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192042 5.723100 10.259295 6.735349 27 C 4.828302 7.188265 6.530935 10.535837 7.363983 28 C 6.071711 8.467163 7.875492 11.878817 8.740169 29 C 6.522820 8.911504 8.508111 12.900154 9.518451 30 C 5.828942 8.134680 7.910537 12.683255 9.047373 31 C 4.499867 6.781639 6.560178 11.427224 7.714895 32 H 7.058345 8.499304 7.730598 10.101935 8.036071 33 H 5.474576 7.183823 7.018317 11.441272 8.011385 34 H 2.471881 4.215832 3.205200 7.089145 3.804139 35 H 2.117586 4.259727 4.326705 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269608 9.803090 6.921671 42 H 7.580028 9.971266 9.580130 13.922527 10.586923 43 H 6.474262 8.683998 8.601409 13.555846 9.809056 44 H 3.044839 4.662680 4.599782 9.536092 5.744274 45 H 2.631267 3.929354 3.454793 7.854788 4.314320 46 H 2.745178 4.782780 4.140794 8.473184 5.014640 47 H 2.699151 4.526661 4.395807 9.381780 5.560727 48 H 3.427843 5.713710 5.375099 10.150635 6.475169 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015666 9.054206 9.000452 7.886279 6.675580 27 C 8.707181 9.619724 9.370673 8.140696 7.048275 28 C 10.084155 11.001228 10.734285 9.485972 8.414384 29 C 10.820543 11.834389 11.695282 10.506548 9.357652 30 C 10.279450 11.387145 11.408392 10.317638 9.086635 31 C 8.923396 10.050456 10.127078 9.085943 7.826836 32 H 8.961924 9.525556 9.241064 8.344351 7.703734 33 H 8.978490 10.028910 10.215452 9.381291 8.253514 34 H 5.150175 6.028426 5.845082 4.704537 3.519388 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910038 4.235254 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287222 9.088080 8.706856 7.420458 6.425484 42 H 11.895124 12.900316 12.735456 11.527315 10.398114 43 H 10.990082 12.147997 12.254048 11.213277 9.952433 44 H 6.707668 7.877609 8.207160 7.446425 6.198567 45 H 5.309624 6.355458 6.568360 5.797436 4.631606 46 H 6.363191 7.338794 7.212697 6.061481 4.841788 47 H 6.749455 7.894705 8.044345 7.084316 5.783771 48 H 7.780924 8.868491 8.852806 7.736618 6.467073 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140976 5.140140 5.716579 6.264166 6.259565 33 H 3.391182 4.303488 4.732745 4.444624 3.555354 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235021 8.256935 9.529088 9.938329 9.113066 37 H 8.325886 9.154308 10.513622 11.135341 10.472023 38 H 10.034657 10.647005 12.029408 12.830489 12.335097 39 H 8.102680 8.174861 9.471870 10.586618 10.537741 40 H 5.847132 6.099552 7.447753 8.446307 8.271509 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175517 5.236259 4.262822 45 H 3.443817 4.433354 5.668932 6.124810 5.451845 46 H 3.360044 3.611983 4.716918 5.485405 5.324397 47 H 3.996065 4.611342 5.522887 5.913110 5.448198 48 H 2.664159 3.039034 3.795496 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720954 0.000000 33 H 2.930123 4.152623 0.000000 34 H 4.416303 5.385346 5.244188 0.000000 35 H 2.803854 7.005391 4.399700 3.489749 0.000000 36 H 7.763245 9.346492 8.018284 5.252148 5.199634 37 H 9.097908 9.409823 9.050661 5.697515 6.828507 38 H 10.983876 10.346105 10.833157 7.058311 8.936544 39 H 9.378755 8.349672 9.753982 4.965078 8.038299 40 H 7.068461 7.169836 7.725716 2.692952 5.585120 41 H 3.358286 5.065744 5.002500 3.154100 4.414043 42 H 3.376724 6.948126 5.218354 6.904249 5.946840 43 H 2.129348 6.938558 3.783339 6.532513 4.530009 44 H 2.971426 5.153165 2.542294 3.533480 2.451456 45 H 4.131068 4.681263 3.705991 2.394667 3.255355 46 H 4.353228 7.438351 6.390427 2.554053 3.054014 47 H 4.500979 8.580175 6.691428 3.838812 2.508830 48 H 3.199622 7.596622 5.773570 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264149 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303703 4.943408 4.291269 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176542 8.845168 10.139064 7.350629 5.424788 42 H 10.993526 12.213360 13.901186 11.568687 9.467836 43 H 9.609600 11.098051 13.062252 11.487157 9.183563 44 H 5.522788 6.718518 8.684811 7.984408 5.778441 45 H 4.826083 5.501520 7.205772 6.319728 4.273483 46 H 5.800390 6.802817 8.359021 6.286861 3.970151 47 H 5.429818 6.937262 8.818641 7.498662 5.131797 48 H 6.718287 8.072716 9.857302 7.990329 5.624776 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714968 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372015 6.437113 6.187960 4.651481 4.331312 47 H 4.720724 6.816598 6.074778 4.767092 4.906074 48 H 3.316143 5.104179 4.705439 4.427652 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971889258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573383163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3088 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1363 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000034 0.000005418 0.000002053 2 9 0.000002800 0.000004151 0.000001927 3 9 -0.000002533 -0.000002219 -0.000001181 4 8 -0.000001018 -0.000001264 -0.000000622 5 7 0.000004633 -0.000001139 0.000000090 6 7 0.000004403 -0.000003578 -0.000000769 7 7 0.000007069 -0.000002919 -0.000000153 8 7 -0.000001433 0.000001206 0.000000319 9 7 -0.000003606 -0.000007196 -0.000003232 10 6 0.000005958 -0.000004525 -0.000000928 11 6 0.000006072 -0.000000849 0.000000538 12 6 0.000002995 0.000000542 0.000000603 13 6 0.000000273 0.000000741 0.000000322 14 6 -0.000001082 0.000003052 0.000000998 15 6 -0.000003831 0.000003270 0.000000730 16 6 -0.000000792 0.000002988 0.000001042 17 6 -0.000000264 0.000003766 0.000001400 18 6 -0.000001034 0.000001599 0.000000426 19 6 -0.000002966 -0.000005849 -0.000002437 20 6 -0.000001608 -0.000000289 -0.000000317 21 6 -0.000000899 -0.000000110 -0.000000225 22 6 -0.000001514 -0.000001853 -0.000000869 23 6 -0.000002668 -0.000003859 -0.000001872 24 6 -0.000003304 -0.000004062 -0.000002097 25 6 -0.000002877 -0.000002262 -0.000001230 26 6 0.000000197 0.000000865 0.000000351 27 6 -0.000001161 -0.000000762 -0.000000441 28 6 -0.000001233 -0.000000633 -0.000000362 29 6 0.000000008 0.000001083 0.000000393 30 6 0.000001363 0.000002710 0.000001194 31 6 0.000001404 0.000002574 0.000001172 32 1 0.000006307 -0.000006392 -0.000001594 33 1 0.000006561 0.000000875 0.000001207 34 1 -0.000001267 -0.000001127 -0.000000586 35 1 -0.000000106 0.000004574 0.000001715 36 1 0.000000060 0.000004577 0.000001733 37 1 0.000000095 0.000001378 0.000000547 38 1 -0.000000834 -0.000001766 -0.000000744 39 1 -0.000004258 -0.000005627 -0.000002683 40 1 -0.000003367 -0.000002431 -0.000001351 41 1 -0.000002156 -0.000002109 -0.000001091 42 1 -0.000000092 0.000001124 0.000000409 43 1 0.000002382 0.000004062 0.000001851 44 1 0.000003883 0.000002240 0.000001357 45 1 0.000002976 0.000000061 0.000000428 46 1 -0.000004803 0.000001717 0.000000018 47 1 -0.000004755 0.000004843 0.000001206 48 1 -0.000004014 0.000003400 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007196 RMS 0.000002680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000036 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 Trust test= 0.00D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.19421866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.136038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902449 8.102856 6.706415 2 9 0 -1.699268 11.030202 3.033328 3 9 0 2.320428 9.171559 -0.074993 4 8 0 1.177583 8.315590 4.491137 5 7 0 1.079844 11.286279 4.981156 6 7 0 2.365016 11.070266 5.328348 7 7 0 2.159986 13.023987 4.212445 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576367 4.014621 12.029198 10 6 0 2.968606 12.139589 4.846938 11 6 0 0.978611 12.447411 4.314620 12 6 0 0.046897 10.313635 5.240531 13 6 0 0.063550 9.133599 4.239014 14 6 0 -1.257827 8.318818 4.395545 15 6 0 -1.261729 7.089071 3.486855 16 6 0 -1.427505 7.895017 5.824000 17 6 0 -2.170452 7.374826 8.072026 18 6 0 -0.877062 7.027923 7.795429 19 6 0 2.820371 4.524969 11.313531 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208797 6.272120 10.078868 22 6 0 0.686805 5.661121 10.934427 23 6 0 1.889665 5.153241 10.432874 24 6 0 2.180767 5.263855 9.070550 25 6 0 1.275263 5.874592 8.223259 26 6 0 0.192238 9.629926 2.811446 27 6 0 1.221017 9.172600 1.994427 28 6 0 1.316972 9.629086 0.693061 29 6 0 0.422667 10.534045 0.153058 30 6 0 -0.605849 11.000362 0.960022 31 6 0 -0.699045 10.542226 2.258831 32 1 0 4.029081 12.289083 4.964760 33 1 0 0.039474 12.822867 3.943790 34 1 0 0.993770 7.855459 5.327934 35 1 0 -2.085063 8.974377 4.124951 36 1 0 -2.727331 7.232063 8.981698 37 1 0 -1.126518 6.675011 10.482830 38 1 0 0.465370 5.580085 11.988530 39 1 0 3.109695 4.870425 8.684150 40 1 0 1.494099 5.955035 7.169079 41 1 0 1.937960 8.466331 2.381119 42 1 0 0.532953 10.865650 -0.868443 43 1 0 -1.330823 11.713268 0.596412 44 1 0 -0.907583 10.831375 5.208799 45 1 0 0.198788 9.920672 6.242960 46 1 0 -0.410931 6.452186 3.721425 47 1 0 -2.176954 6.517099 3.627394 48 1 0 -1.196989 7.386889 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848564 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647513 4.215518 4.784173 0.000000 5 N 5.382319 3.403392 5.619229 3.012418 0.000000 6 N 6.200869 4.667668 5.727405 3.114347 1.348655 7 N 7.487701 4.501037 5.766201 4.817861 2.185693 8 N 2.551119 5.225408 7.391483 2.794644 4.523116 9 N 9.328490 12.568865 13.216763 9.004158 10.429982 10 C 7.363570 5.129227 5.784008 4.237609 2.076915 11 C 6.297497 3.289564 5.639183 4.140374 1.342665 12 C 3.966736 2.904188 5.893053 2.415000 1.442322 13 C 3.993450 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753038 3.991196 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300912 17 C 1.711941 6.242778 9.474712 4.991707 5.951249 18 C 2.538429 6.274700 8.761430 4.098537 5.466554 19 C 8.171747 11.458925 12.310126 7.975752 9.425694 20 C 3.975516 7.546833 9.489566 4.772258 6.241993 21 C 4.688367 8.631366 10.858389 6.109056 7.265607 22 C 6.059777 9.846205 11.670443 6.985919 8.199897 23 C 6.749154 10.108036 11.258228 6.768438 8.245677 24 C 6.283959 9.206165 9.946387 5.593790 7.362388 25 C 4.971845 7.897058 8.990180 4.460577 6.311559 26 C 5.203827 2.363852 3.615359 2.349413 2.870365 27 C 6.352177 3.613594 2.343332 2.640059 3.661710 28 C 7.502887 4.066654 1.343935 4.021204 4.603290 29 C 7.740385 3.611749 2.347312 4.930554 4.930341 30 C 6.833077 2.344152 3.602621 4.780941 4.369534 31 C 5.530508 1.355880 4.054957 3.669173 3.336033 32 H 8.282751 6.174884 6.167460 4.913655 3.115106 33 H 6.210113 2.658159 5.889433 4.680857 2.125936 34 H 4.140282 4.753595 5.716971 0.972490 3.449375 35 H 2.844579 2.359427 6.089890 3.348574 4.011809 36 H 2.442511 7.132033 10.548231 6.048763 6.850956 37 H 4.410667 8.648169 11.383401 6.625766 7.510010 38 H 6.753319 10.704442 12.722755 8.012562 9.057677 39 H 7.106751 9.643690 9.790060 5.760519 7.680861 40 H 4.914960 7.284185 7.969029 3.583822 5.777610 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890147 43 H 7.268922 2.557516 4.499190 5.745015 5.021914 44 H 3.696912 2.323569 6.410421 3.345464 2.051493 45 H 3.624488 3.890425 6.706643 2.569672 2.057496 46 H 4.224043 4.805364 5.410000 2.566731 5.213232 47 H 3.538550 4.577030 6.401584 3.903017 5.931652 48 H 4.648387 3.725027 4.678877 3.271170 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849094 6.687454 0.000000 9 N 9.805656 12.011513 7.606904 0.000000 10 C 1.318912 1.355953 6.150980 10.861369 0.000000 11 C 2.201429 1.318532 5.760395 11.720708 2.082834 12 C 2.440058 3.587216 3.289145 9.910637 3.467768 13 C 3.199074 4.419375 2.954251 9.961464 4.224323 14 C 4.643876 5.818384 2.463370 10.008406 5.715312 15 C 5.691599 6.888966 3.133197 10.287421 6.727058 16 C 4.971026 6.463245 1.301480 8.865703 6.188444 17 C 6.461774 8.097042 2.300805 7.744424 7.714537 18 C 5.739173 7.616707 1.376340 6.843816 7.043572 19 C 8.880917 11.094812 6.465149 1.159381 9.991058 20 C 6.218581 8.288063 2.455724 5.377842 7.513931 21 C 7.225937 9.252771 3.729504 4.819497 8.479162 22 C 7.968900 10.078051 4.867718 3.501293 9.177946 23 C 7.829006 10.035709 5.070850 2.586439 9.009764 24 C 6.910314 9.155396 4.228682 3.501697 8.107731 25 C 6.046743 8.245194 2.849258 4.820762 7.315542 26 C 3.623581 4.165871 4.410380 11.311539 4.260266 27 C 4.003111 4.542516 5.168122 11.526015 4.471455 28 C 4.966013 4.962065 6.510773 12.850489 5.126911 29 C 5.553726 5.069192 7.179012 13.910118 5.576028 30 C 5.283294 4.724739 6.658579 13.741112 5.402100 31 C 4.369122 4.260259 5.336461 12.503953 4.764613 32 H 2.094475 2.144663 6.881645 10.889350 1.077422 33 H 3.224400 2.146904 6.089136 12.468705 3.140440 34 H 3.495039 5.414615 1.963203 8.144248 4.741846 35 H 5.064002 5.867490 3.314918 10.914581 6.006614 36 H 7.349203 8.954219 3.340512 7.705569 8.580429 37 H 7.620877 9.509382 4.075698 5.620147 8.854092 38 H 8.837917 10.897289 5.825664 3.482905 10.014770 39 H 7.089004 9.347656 4.861877 3.484182 8.221000 40 H 5.505668 7.691241 2.492031 5.632210 6.768695 41 H 3.955883 4.916837 4.920317 10.751163 4.542612 42 H 6.465178 5.755091 8.247497 14.918046 6.341995 43 H 6.038534 5.194173 7.413556 14.630731 6.060843 44 H 3.283484 3.900032 3.763827 10.634461 4.106971 45 H 2.617370 4.195218 2.695271 8.931407 3.813708 46 H 5.622700 7.073846 2.924825 9.532017 6.710783 47 H 6.652374 7.841616 3.442820 10.485867 7.718580 48 H 5.881061 6.795666 4.132945 11.228263 6.762002 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438663 1.547836 0.000000 14 C 4.696115 2.528952 1.560259 0.000000 15 C 5.866527 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054490 4.644416 4.772423 3.903910 4.683079 18 C 6.703015 4.263462 4.238715 3.656583 4.326144 19 C 10.730421 8.836410 8.881910 8.881639 9.192117 20 C 7.544253 5.242693 5.250233 4.912802 5.438273 21 C 8.530576 6.309416 6.508927 6.131035 6.725378 22 C 9.484764 7.380774 7.568032 7.321333 7.829570 23 C 9.563889 7.548899 7.585634 7.508456 7.869301 24 C 8.698708 6.687505 6.542267 6.558383 6.808806 25 C 7.652935 5.487317 5.288060 5.200209 5.508612 26 C 3.288790 2.527654 1.516856 2.516161 3.004354 27 C 4.020752 3.635617 2.525752 3.555135 3.568258 28 C 4.601427 4.770868 3.793463 4.696253 4.572380 29 C 4.613961 5.106091 4.334196 5.072474 5.081264 30 C 3.982184 4.384111 3.832061 4.406651 4.702474 31 C 3.266578 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453790 5.119494 6.636145 7.564192 33 H 1.077247 2.824507 3.701139 4.708878 5.897316 34 H 4.702452 2.635685 1.919556 2.480674 3.010681 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919312 5.584690 5.822191 4.936930 5.688738 37 H 8.706262 6.488312 6.815142 6.306693 7.009522 38 H 10.310795 8.253309 8.534865 8.253695 8.805589 39 H 9.002501 7.132165 6.871163 7.025581 7.144481 40 H 7.110881 4.981073 4.553573 4.566515 4.737025 41 H 4.528551 3.894212 2.722211 3.780572 3.654792 42 H 5.437344 6.153091 5.413544 6.115785 6.037553 43 H 4.438189 5.042314 4.676272 5.095198 5.453681 44 H 2.639860 1.086321 2.183122 2.664019 4.134653 45 H 3.272771 1.087361 2.157214 2.846156 4.212742 46 H 6.182672 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818015 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259294 6.735350 27 C 4.828304 7.188272 6.530941 10.535848 7.363991 28 C 6.071712 8.467169 7.875498 11.878830 8.740177 29 C 6.522821 8.911509 8.508115 12.900160 9.518455 30 C 5.828942 8.134685 7.910538 12.683250 9.047372 31 C 4.499867 6.781644 6.560178 11.427216 7.714892 32 H 7.058360 8.499367 7.730636 10.101947 8.036104 33 H 5.474570 7.183819 7.018300 11.441223 8.011356 34 H 2.471886 4.215845 3.205209 7.089147 3.804146 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103298 6.269618 9.803110 6.921684 42 H 7.580030 9.971270 9.580134 13.922535 10.586928 43 H 6.474262 8.684001 8.601407 13.555837 9.809052 44 H 3.044830 4.662686 4.599764 9.536044 5.744243 45 H 2.631280 3.929391 3.454796 7.854744 4.314301 46 H 2.745179 4.782772 4.140804 8.473225 5.014663 47 H 2.699150 4.526642 4.395813 9.381819 5.560746 48 H 3.427842 5.713701 5.375105 10.150668 6.475185 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000452 7.886267 6.675567 27 C 8.707200 9.619744 9.370684 8.140695 7.048272 28 C 10.084174 11.001248 10.734297 9.485974 8.414383 29 C 10.820557 11.834402 11.695287 10.506544 9.357647 30 C 10.279459 11.387151 11.408389 10.317626 9.086622 31 C 8.923403 10.050460 10.127071 9.085925 7.826819 32 H 8.962007 9.525630 9.241083 8.344316 7.703702 33 H 8.978480 10.028891 10.215409 9.381229 8.253457 34 H 5.150195 6.028442 5.845085 4.704524 3.519372 35 H 6.802330 8.064111 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287247 9.088106 8.706874 7.420464 6.425486 42 H 11.895139 12.900331 12.735464 11.527314 10.398111 43 H 10.990087 12.147999 12.254040 11.213261 9.952418 44 H 6.707658 7.877590 8.207116 7.446361 6.198506 45 H 5.309638 6.355455 6.568321 5.797366 4.631539 46 H 6.363204 7.338815 7.212735 6.061532 4.841835 47 H 6.749457 7.894717 8.044380 7.084370 5.783821 48 H 7.780932 8.868506 8.852835 7.736656 6.467107 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140938 5.140094 5.716514 6.264092 6.259497 33 H 3.391226 4.303546 4.732809 4.444681 3.555396 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235029 8.256943 9.529094 9.938333 9.113071 37 H 8.325910 9.154335 10.513648 11.135363 10.472040 38 H 10.034674 10.647030 12.029433 12.830508 12.335108 39 H 8.102657 8.174852 9.471864 10.586606 10.537720 40 H 5.847105 6.099535 7.447741 8.446293 8.271487 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668927 6.124806 5.451844 46 H 3.360046 3.611984 4.716920 5.485409 5.324401 47 H 3.996065 4.611342 5.522889 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720904 0.000000 33 H 2.930157 4.152623 0.000000 34 H 4.416303 5.385353 5.244204 0.000000 35 H 2.803854 7.005377 4.399698 3.489751 0.000000 36 H 7.763252 9.346570 8.018280 5.252163 5.199631 37 H 9.097926 9.409948 9.050675 5.697547 6.828508 38 H 10.983886 10.346209 10.833149 7.058334 8.936543 39 H 9.378729 8.349588 9.753901 4.965053 8.038298 40 H 7.068433 7.169751 7.725642 2.692909 5.585119 41 H 3.358287 5.065710 5.002559 3.154104 4.414042 42 H 3.376724 6.948044 5.218410 6.904251 5.946839 43 H 2.129348 6.938487 3.783367 6.532513 4.530010 44 H 2.971432 5.153166 2.542283 3.533470 2.451454 45 H 4.131067 4.681273 3.705981 2.394655 3.255366 46 H 4.353231 7.438344 6.390453 2.554062 3.054014 47 H 4.500981 8.580165 6.691440 3.838820 2.508830 48 H 3.199625 7.596596 5.773599 3.653536 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264135 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845200 10.139096 7.350626 5.424775 42 H 10.993530 12.213382 13.901205 11.568679 9.467825 43 H 9.609603 11.098065 13.062259 11.487133 9.183540 44 H 5.522799 6.718534 8.684803 7.984329 5.778362 45 H 4.826125 5.501568 7.205785 6.319635 4.273384 46 H 5.800379 6.802816 8.359036 6.286924 3.970217 47 H 5.429794 6.937244 8.818643 7.498731 5.131869 48 H 6.718274 8.072713 9.857312 7.990377 5.624823 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245733 4.714975 0.000000 45 H 4.478129 7.181692 6.118547 1.767179 0.000000 46 H 3.372015 6.437117 6.187964 4.651477 4.331315 47 H 4.720723 6.816601 6.074782 4.767088 4.906083 48 H 3.316141 5.104183 4.705444 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973116165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574610031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2000 60. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000118 0.000005389 0.000002065 2 9 0.000002788 0.000004123 0.000001975 3 9 -0.000002583 -0.000002193 -0.000001144 4 8 -0.000000945 -0.000001246 -0.000000561 5 7 0.000004415 -0.000001155 0.000000281 6 7 0.000004399 -0.000003611 -0.000000830 7 7 0.000007024 -0.000002935 -0.000000158 8 7 -0.000001370 0.000001153 0.000000219 9 7 -0.000003546 -0.000007238 -0.000003220 10 6 0.000005961 -0.000004420 -0.000000862 11 6 0.000006235 -0.000000956 0.000000285 12 6 0.000003037 0.000000633 0.000000619 13 6 0.000000221 0.000000798 0.000000331 14 6 -0.000001038 0.000003073 0.000001008 15 6 -0.000003850 0.000003254 0.000000721 16 6 -0.000000964 0.000003059 0.000001023 17 6 -0.000000295 0.000003870 0.000001452 18 6 -0.000001101 0.000001561 0.000000430 19 6 -0.000003204 -0.000005719 -0.000002579 20 6 -0.000001598 -0.000000294 -0.000000282 21 6 -0.000000883 -0.000000110 -0.000000149 22 6 -0.000001392 -0.000001877 -0.000000891 23 6 -0.000002590 -0.000003893 -0.000001827 24 6 -0.000003365 -0.000004091 -0.000001998 25 6 -0.000002792 -0.000002324 -0.000001237 26 6 0.000000209 0.000000836 0.000000319 27 6 -0.000001188 -0.000000758 -0.000000409 28 6 -0.000001162 -0.000000654 -0.000000474 29 6 -0.000000014 0.000001080 0.000000428 30 6 0.000001321 0.000002709 0.000001237 31 6 0.000001440 0.000002561 0.000001116 32 1 0.000006305 -0.000006391 -0.000001560 33 1 0.000006594 0.000000878 0.000001197 34 1 -0.000001275 -0.000001127 -0.000000625 35 1 -0.000000080 0.000004562 0.000001710 36 1 0.000000078 0.000004556 0.000001745 37 1 0.000000103 0.000001427 0.000000541 38 1 -0.000000824 -0.000001739 -0.000000769 39 1 -0.000004290 -0.000005646 -0.000002689 40 1 -0.000003395 -0.000002448 -0.000001378 41 1 -0.000002148 -0.000002096 -0.000001065 42 1 -0.000000076 0.000001118 0.000000398 43 1 0.000002380 0.000004056 0.000001848 44 1 0.000003906 0.000002255 0.000001383 45 1 0.000002982 0.000000008 0.000000398 46 1 -0.000004802 0.000001716 0.000000012 47 1 -0.000004747 0.000004859 0.000001215 48 1 -0.000003998 0.000003387 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007238 RMS 0.000002682 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 0.000000036 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= 6.37D-12 DEPred=-2.14D-11 R=-2.98D-01 Trust test=-2.98D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.52403843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 -0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 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-0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.452215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902431 8.102898 6.706432 2 9 0 -1.699290 11.030182 3.033300 3 9 0 2.320451 9.171562 -0.074975 4 8 0 1.177588 8.315624 4.491156 5 7 0 1.079819 11.286300 4.981164 6 7 0 2.364978 11.070308 5.328417 7 7 0 2.159980 13.023993 4.212445 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576361 4.014560 12.029163 10 6 0 2.968580 12.139622 4.847002 11 6 0 0.978606 12.447411 4.314586 12 6 0 0.046868 10.313656 5.240525 13 6 0 0.063545 9.133614 4.239018 14 6 0 -1.257823 8.318816 4.395546 15 6 0 -1.261703 7.089062 3.486864 16 6 0 -1.427502 7.895024 5.824003 17 6 0 -2.170433 7.374867 8.072042 18 6 0 -0.877054 7.027937 7.795433 19 6 0 2.820367 4.524922 11.313504 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208763 6.272164 10.078874 22 6 0 0.686837 5.661150 10.934426 23 6 0 1.889664 5.153211 10.432855 24 6 0 2.180738 5.263782 9.070522 25 6 0 1.275237 5.874534 8.223238 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221028 9.172609 1.994438 28 6 0 1.316984 9.629083 0.693067 29 6 0 0.422671 10.534025 0.153050 30 6 0 -0.605857 11.000335 0.960002 31 6 0 -0.699055 10.542211 2.258815 32 1 0 4.029049 12.289128 4.964866 33 1 0 0.039481 12.822847 3.943705 34 1 0 0.993771 7.855484 5.327948 35 1 0 -2.085065 8.974363 4.124941 36 1 0 -2.727306 7.232119 8.981721 37 1 0 -1.126457 6.675102 10.482849 38 1 0 0.465425 5.580148 11.988536 39 1 0 3.109641 4.870306 8.684109 40 1 0 1.494050 5.954945 7.169051 41 1 0 1.937977 8.466353 2.381142 42 1 0 0.532959 10.865620 -0.868453 43 1 0 -1.330839 11.713228 0.596380 44 1 0 -0.907612 10.831393 5.208772 45 1 0 0.198743 9.920701 6.242959 46 1 0 -0.410898 6.452190 3.721445 47 1 0 -2.176921 6.517079 3.627403 48 1 0 -1.196960 7.386873 2.441883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848550 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647501 4.215518 4.784174 0.000000 5 N 5.382278 3.403412 5.619238 3.012405 0.000000 6 N 6.200810 4.667702 5.727466 3.114351 1.348655 7 N 7.487667 4.501070 5.766190 4.817833 2.185693 8 N 2.551119 5.225419 7.391475 2.794645 4.523126 9 N 9.328489 12.568889 13.216736 9.004155 10.430014 10 C 7.363518 5.129267 5.784056 4.237598 2.076915 11 C 6.297473 3.289583 5.639147 4.140342 1.342665 12 C 3.966699 2.904189 5.893055 2.414998 1.442322 13 C 3.993435 2.856276 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437290 3.822759 15 C 3.753062 3.991194 5.464003 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300905 17 C 1.711941 6.242773 9.474705 4.991695 5.951216 18 C 2.538429 6.274706 8.761420 4.098529 5.466545 19 C 8.171747 11.458947 12.310103 7.975749 9.425724 20 C 3.975516 7.546845 9.489552 4.772252 6.241998 21 C 4.688369 8.631368 10.858365 6.109034 7.265580 22 C 6.059779 9.846212 11.670416 6.985900 8.199883 23 C 6.749153 10.108055 11.258207 6.768434 8.245700 24 C 6.283956 9.206194 9.946375 5.593803 7.362444 25 C 4.971843 7.897085 8.990173 4.460593 6.311611 26 C 5.203817 2.363852 3.615359 2.349413 2.870374 27 C 6.352171 3.613594 2.343332 2.640059 3.661716 28 C 7.502884 4.066654 1.343935 4.021204 4.603302 29 C 7.740381 3.611749 2.347312 4.930554 4.930360 30 C 6.833070 2.344152 3.602620 4.780941 4.369556 31 C 5.530498 1.355880 4.054957 3.669173 3.336053 32 H 8.282692 6.174929 6.167537 4.913650 3.115106 33 H 6.210107 2.658159 5.889354 4.680817 2.125935 34 H 4.140269 4.753597 5.716967 0.972490 3.449371 35 H 2.844580 2.359426 6.089890 3.348576 4.011815 36 H 2.442512 7.132027 10.548224 6.048748 6.850915 37 H 4.410670 8.648157 11.383371 6.625732 7.509949 38 H 6.753322 10.704443 12.722723 8.012535 9.057644 39 H 7.106748 9.643729 9.790054 5.760546 7.680947 40 H 4.914954 7.284222 7.969033 3.583864 5.777698 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890166 43 H 7.268914 2.557516 4.499190 5.745015 5.021939 44 H 3.696886 2.323563 6.410415 3.345464 2.051494 45 H 3.624430 3.890422 6.706649 2.569674 2.057494 46 H 4.224065 4.805362 5.409996 2.566735 5.213228 47 H 3.538588 4.577028 6.401581 3.903020 5.931652 48 H 4.648409 3.725024 4.678875 3.271174 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687460 0.000000 9 N 9.805662 12.011540 7.606901 0.000000 10 C 1.318912 1.355953 6.150976 10.861374 0.000000 11 C 2.201429 1.318532 5.760409 11.720750 2.082834 12 C 2.440057 3.587216 3.289166 9.910677 3.467768 13 C 3.199089 4.419367 2.954257 9.961473 4.224329 14 C 4.643882 5.818385 2.463367 10.008399 5.715318 15 C 5.691612 6.888962 3.133179 10.287384 6.727066 16 C 4.971009 6.463240 1.301480 8.865700 6.188431 17 C 6.461711 8.097011 2.300805 7.744424 7.714481 18 C 5.739137 7.616697 1.376340 6.843815 7.043541 19 C 8.880919 11.094835 6.465147 1.159381 9.991059 20 C 6.218556 8.288062 2.455723 5.377841 7.513909 21 C 7.225868 9.252736 3.729501 4.819498 8.479095 22 C 7.968845 10.078028 4.867715 3.501293 9.177891 23 C 7.829000 10.035725 5.070848 2.586439 9.009759 24 C 6.910357 9.155447 4.228681 3.501696 8.107773 25 C 6.046783 8.245240 2.849258 4.820761 7.315579 26 C 3.623623 4.165872 4.410382 11.311541 4.260297 27 C 4.003161 4.542505 5.168118 11.526003 4.471490 28 C 4.966074 4.962064 6.510768 12.850475 5.126963 29 C 5.553790 5.069209 7.179010 13.910112 5.576090 30 C 5.283352 4.724768 6.658581 13.741117 5.402161 31 C 4.369170 4.260282 5.336466 12.503963 4.764660 32 H 2.094474 2.144663 6.881634 10.889338 1.077422 33 H 3.224400 2.146904 6.089158 12.468763 3.140440 34 H 3.495039 5.414598 1.963202 8.144247 4.741836 35 H 5.064012 5.867501 3.314919 10.914582 6.006626 36 H 7.349127 8.954181 3.340512 7.705569 8.580361 37 H 7.620769 9.509314 4.075694 5.620148 8.853986 38 H 8.837836 10.897245 5.825661 3.482906 10.014689 39 H 7.089091 9.347740 4.861877 3.484181 8.221085 40 H 5.505760 7.691322 2.492031 5.632210 6.768780 41 H 3.955925 4.916812 4.920311 10.751142 4.542632 42 H 6.465245 5.755111 8.247495 14.918037 6.342063 43 H 6.038591 5.194213 7.413560 14.630742 6.060908 44 H 3.283480 3.900037 3.763860 10.634517 4.106971 45 H 2.617357 4.195219 2.695291 8.931458 3.813699 46 H 5.622709 7.073832 2.924802 9.531969 6.710785 47 H 6.652382 7.841615 3.442799 10.485820 7.718587 48 H 5.881086 6.795665 4.132930 11.228225 6.762022 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438648 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866516 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054475 4.644394 4.772413 3.903911 4.683090 18 C 6.703019 4.263465 4.238713 3.656581 4.326136 19 C 10.730459 8.836448 8.881917 8.881633 9.192083 20 C 7.544268 5.242711 5.250235 4.912799 5.438255 21 C 8.530565 6.309408 6.508915 6.131031 6.725370 22 C 9.484764 7.380778 7.568024 7.321328 7.829554 23 C 9.563921 7.548933 7.585640 7.508451 7.869271 24 C 8.698768 6.687563 6.542288 6.558379 6.808764 25 C 7.652990 5.487374 5.288082 5.200205 5.508573 26 C 3.288771 2.527655 1.516856 2.516161 3.004353 27 C 4.020719 3.635618 2.525752 3.555135 3.568256 28 C 4.601398 4.770871 3.793463 4.696252 4.572377 29 C 4.613945 5.106093 4.334196 5.072473 5.081260 30 C 3.982183 4.384113 3.832061 4.406650 4.702470 31 C 3.266577 3.082083 2.546941 3.133899 3.707953 32 H 3.122998 4.453789 5.119506 6.636152 7.564207 33 H 1.077247 2.824506 3.701112 4.708870 5.897293 34 H 4.702437 2.635693 1.919558 2.480670 3.010673 35 H 4.635095 2.753792 2.157521 1.089632 2.153933 36 H 7.919293 5.584663 5.822179 4.936931 5.688753 37 H 8.706222 6.488276 6.815116 6.306688 7.009526 38 H 10.310779 8.253299 8.534850 8.253690 8.805579 39 H 9.002586 7.132244 6.871195 7.025577 7.144429 40 H 7.110961 4.981156 4.553612 4.566511 4.736971 41 H 4.528511 3.894212 2.722211 3.780572 3.654792 42 H 5.437330 6.153094 5.413544 6.115783 6.037549 43 H 4.438199 5.042317 4.676273 5.095196 5.453677 44 H 2.639868 1.086321 2.183123 2.664025 4.134657 45 H 3.272777 1.087361 2.157212 2.846147 4.212735 46 H 6.182654 4.174694 2.771824 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818002 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192042 5.723100 10.259296 6.735349 27 C 4.828302 7.188265 6.530934 10.535837 7.363983 28 C 6.071710 8.467162 7.875491 11.878817 8.740168 29 C 6.522819 8.911504 8.508111 12.900154 9.518451 30 C 5.828941 8.134680 7.910537 12.683256 9.047374 31 C 4.499866 6.781639 6.560178 11.427226 7.714896 32 H 7.058343 8.499298 7.730594 10.101931 8.036066 33 H 5.474577 7.183827 7.018321 11.441277 8.011389 34 H 2.471881 4.215831 3.205199 7.089145 3.804140 35 H 2.117586 4.259727 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848314 7.103289 6.269608 9.803090 6.921670 42 H 7.580028 9.971266 9.580129 13.922527 10.586922 43 H 6.474262 8.683997 8.601409 13.555847 9.809056 44 H 3.044840 4.662681 4.599785 9.536097 5.744278 45 H 2.631266 3.929352 3.454793 7.854792 4.314322 46 H 2.745178 4.782780 4.140792 8.473180 5.014638 47 H 2.699151 4.526661 4.395806 9.381776 5.560725 48 H 3.427843 5.713710 5.375098 10.150633 6.475168 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015666 9.054206 9.000453 7.886280 6.675581 27 C 8.707180 9.619724 9.370673 8.140696 7.048275 28 C 10.084155 11.001228 10.734284 9.485972 8.414383 29 C 10.820543 11.834389 11.695282 10.506548 9.357652 30 C 10.279451 11.387146 11.408393 10.317639 9.086635 31 C 8.923397 10.050457 10.127079 9.085943 7.826837 32 H 8.961918 9.525551 9.241059 8.344348 7.703731 33 H 8.978495 10.028916 10.215457 9.381294 8.253517 34 H 5.150174 6.028426 5.845082 4.704537 3.519388 35 H 6.802331 8.064112 8.377915 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287221 9.088079 8.706855 7.420458 6.425483 42 H 11.895124 12.900316 12.735456 11.527315 10.398114 43 H 10.990083 12.147998 12.254049 11.213278 9.952434 44 H 6.707671 7.877613 8.207164 7.446429 6.198571 45 H 5.309626 6.355460 6.568364 5.797440 4.631610 46 H 6.363189 7.338792 7.212694 6.061477 4.841785 47 H 6.749453 7.894702 8.044342 7.084313 5.783767 48 H 7.780923 8.868490 8.852804 7.736615 6.467070 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140981 5.140147 5.716589 6.264177 6.259574 33 H 3.391175 4.303479 4.732735 4.444615 3.555347 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235020 8.256934 9.529087 9.938328 9.113066 37 H 8.325886 9.154307 10.513621 11.135341 10.472023 38 H 10.034658 10.647005 12.029408 12.830489 12.335098 39 H 8.102680 8.174861 9.471870 10.586618 10.537741 40 H 5.847132 6.099551 7.447752 8.446307 8.271509 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175516 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360044 3.611982 4.716916 5.485404 5.324397 47 H 3.996064 4.611341 5.522886 5.913109 5.448197 48 H 2.664159 3.039033 3.795494 4.215035 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720961 0.000000 33 H 2.930117 4.152623 0.000000 34 H 4.416303 5.385344 5.244186 0.000000 35 H 2.803854 7.005392 4.399701 3.489748 0.000000 36 H 7.763245 9.346485 8.018289 5.252148 5.199634 37 H 9.097908 9.409817 9.050667 5.697515 6.828508 38 H 10.983877 10.346099 10.833163 7.058311 8.936544 39 H 9.378756 8.349670 9.753984 4.965079 8.038299 40 H 7.068461 7.169834 7.725717 2.692953 5.585119 41 H 3.358287 5.065749 5.002492 3.154100 4.414043 42 H 3.376724 6.948138 5.218345 6.904249 5.946839 43 H 2.129348 6.938568 3.783333 6.532513 4.530009 44 H 2.971425 5.153165 2.542296 3.533481 2.451457 45 H 4.131068 4.681262 3.705993 2.394668 3.255354 46 H 4.353228 7.438351 6.390423 2.554052 3.054014 47 H 4.500978 8.580176 6.691427 3.838811 2.508830 48 H 3.199622 7.596625 5.773566 3.653528 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264149 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466166 0.000000 41 H 8.176542 8.845167 10.139064 7.350628 5.424787 42 H 10.993525 12.213360 13.901186 11.568687 9.467836 43 H 9.609599 11.098051 13.062253 11.487158 9.183563 44 H 5.522789 6.718521 8.684815 7.984412 5.778445 45 H 4.826080 5.501521 7.205774 6.319733 4.273487 46 H 5.800391 6.802815 8.359019 6.286858 3.970147 47 H 5.429818 6.937261 8.818639 7.498658 5.131793 48 H 6.718288 8.072715 9.857301 7.990326 5.624774 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714967 0.000000 45 H 4.478135 7.181696 6.118548 1.767180 0.000000 46 H 3.372014 6.437111 6.187960 4.651482 4.331312 47 H 4.720723 6.816596 6.074777 4.767093 4.906073 48 H 3.316142 5.104177 4.705438 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971532411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573026315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000016 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2836 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1634 1379. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000087 0.000005419 0.000002050 2 9 0.000002801 0.000004164 0.000001896 3 9 -0.000002526 -0.000002217 -0.000001191 4 8 -0.000001085 -0.000001247 -0.000000636 5 7 0.000004757 -0.000001162 -0.000000011 6 7 0.000004359 -0.000003487 -0.000000690 7 7 0.000007026 -0.000002855 -0.000000186 8 7 -0.000001427 0.000001235 0.000000281 9 7 -0.000003601 -0.000007203 -0.000003206 10 6 0.000005978 -0.000004672 -0.000000946 11 6 0.000006078 -0.000000790 0.000000674 12 6 0.000003020 0.000000495 0.000000610 13 6 0.000000286 0.000000636 0.000000268 14 6 -0.000001116 0.000003047 0.000001036 15 6 -0.000003837 0.000003299 0.000000745 16 6 -0.000000790 0.000002976 0.000001020 17 6 -0.000000339 0.000003755 0.000001358 18 6 -0.000001027 0.000001621 0.000000462 19 6 -0.000003046 -0.000005776 -0.000002548 20 6 -0.000001587 -0.000000299 -0.000000305 21 6 -0.000000916 -0.000000110 -0.000000189 22 6 -0.000001424 -0.000001898 -0.000000896 23 6 -0.000002641 -0.000003890 -0.000001847 24 6 -0.000003287 -0.000004087 -0.000001975 25 6 -0.000002852 -0.000002265 -0.000001251 26 6 0.000000210 0.000000870 0.000000362 27 6 -0.000001158 -0.000000751 -0.000000454 28 6 -0.000001222 -0.000000651 -0.000000301 29 6 0.000000001 0.000001099 0.000000376 30 6 0.000001372 0.000002715 0.000001165 31 6 0.000001377 0.000002581 0.000001203 32 1 0.000006311 -0.000006375 -0.000001611 33 1 0.000006540 0.000000863 0.000001201 34 1 -0.000001252 -0.000001137 -0.000000564 35 1 -0.000000098 0.000004568 0.000001720 36 1 0.000000065 0.000004582 0.000001735 37 1 0.000000088 0.000001382 0.000000545 38 1 -0.000000840 -0.000001758 -0.000000755 39 1 -0.000004282 -0.000005618 -0.000002691 40 1 -0.000003374 -0.000002424 -0.000001363 41 1 -0.000002162 -0.000002108 -0.000001103 42 1 -0.000000097 0.000001124 0.000000407 43 1 0.000002384 0.000004059 0.000001848 44 1 0.000003839 0.000002248 0.000001342 45 1 0.000002975 0.000000098 0.000000441 46 1 -0.000004793 0.000001705 0.000000020 47 1 -0.000004754 0.000004834 0.000001197 48 1 -0.000004019 0.000003405 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007203 RMS 0.000002680 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 0.000000042 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.18D-11 DEPred=-2.45D-11 R= 8.90D-01 Trust test= 8.90D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-4.58432030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46396 0.53604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 -0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 0.00000 -0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 -0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 -0.00000 0.00000 0.00000 2.61188 R48 2.62290 -0.00000 -0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 0.00000 2.04059 A1 1.56205 0.00000 -0.00000 0.00000 -0.00000 1.56205 A2 1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 0.00000 1.89598 A20 1.89853 0.00000 -0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 -0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 -0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 -0.00000 0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 0.00000 2.24828 A45 1.98931 -0.00000 -0.00000 0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 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0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.297632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902440 8.102876 6.706423 2 9 0 -1.699278 11.030192 3.033315 3 9 0 2.320439 9.171561 -0.074984 4 8 0 1.177586 8.315605 4.491146 5 7 0 1.079832 11.286289 4.981160 6 7 0 2.364998 11.070285 5.328379 7 7 0 2.159982 13.023991 4.212446 8 7 0 -0.480229 7.326218 6.511740 9 7 0 3.576364 4.014593 12.029181 10 6 0 2.968594 12.139605 4.846967 11 6 0 0.978608 12.447411 4.314605 12 6 0 0.046883 10.313644 5.240528 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261717 7.089066 3.486859 16 6 0 -1.427504 7.895020 5.824001 17 6 0 -2.170443 7.374845 8.072033 18 6 0 -0.877058 7.027929 7.795431 19 6 0 2.820369 4.524947 11.313518 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208781 6.272142 10.078871 22 6 0 0.686821 5.661136 10.934427 23 6 0 1.889665 5.153227 10.432865 24 6 0 2.180753 5.263820 9.070537 25 6 0 1.275250 5.874564 8.223249 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221023 9.172604 1.994432 28 6 0 1.316978 9.629085 0.693064 29 6 0 0.422670 10.534036 0.153055 30 6 0 -0.605853 11.000350 0.960013 31 6 0 -0.699050 10.542219 2.258824 32 1 0 4.029066 12.289104 4.964808 33 1 0 0.039476 12.822858 3.943752 34 1 0 0.993771 7.855470 5.327940 35 1 0 -2.085064 8.974370 4.124946 36 1 0 -2.727319 7.232089 8.981709 37 1 0 -1.126489 6.675056 10.482839 38 1 0 0.465397 5.580117 11.988533 39 1 0 3.109668 4.870368 8.684130 40 1 0 1.494075 5.954990 7.169066 41 1 0 1.937968 8.466341 2.381130 42 1 0 0.532957 10.865637 -0.868447 43 1 0 -1.330830 11.713250 0.596398 44 1 0 -0.907597 10.831382 5.208787 45 1 0 0.198767 9.920685 6.242959 46 1 0 -0.410916 6.452187 3.721434 47 1 0 -2.176939 6.517089 3.627398 48 1 0 -1.196975 7.386882 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382299 3.403401 5.619233 3.012412 0.000000 6 N 6.200841 4.667683 5.727432 3.114349 1.348655 7 N 7.487684 4.501052 5.766196 4.817849 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523121 9 N 9.328490 12.568876 13.216750 9.004156 10.429997 10 C 7.363545 5.129245 5.784029 4.237604 2.076915 11 C 6.297485 3.289572 5.639167 4.140360 1.342665 12 C 3.966718 2.904188 5.893054 2.414999 1.442322 13 C 3.993443 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753049 3.991195 5.464005 2.909155 5.033137 16 C 1.731274 4.206078 7.104553 2.956330 4.300909 17 C 1.711941 6.242775 9.474709 4.991701 5.951233 18 C 2.538429 6.274703 8.761426 4.098533 5.466549 19 C 8.171747 11.458934 12.310115 7.975750 9.425708 20 C 3.975516 7.546838 9.489560 4.772255 6.241995 21 C 4.688368 8.631366 10.858378 6.109045 7.265594 22 C 6.059778 9.846207 11.670430 6.985910 8.199890 23 C 6.749153 10.108045 11.258218 6.768436 8.245687 24 C 6.283958 9.206179 9.946381 5.593797 7.362415 25 C 4.971844 7.897071 8.990177 4.460585 6.311584 26 C 5.203822 2.363852 3.615359 2.349413 2.870369 27 C 6.352174 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930350 30 C 6.833073 2.344152 3.602621 4.780941 4.369544 31 C 5.530503 1.355880 4.054957 3.669173 3.336042 32 H 8.282723 6.174904 6.167494 4.913653 3.115106 33 H 6.210109 2.658159 5.889398 4.680839 2.125935 34 H 4.140276 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132029 10.548228 6.048756 6.850936 37 H 4.410668 8.648162 11.383387 6.625749 7.509980 38 H 6.753320 10.704442 12.722740 8.012549 9.057660 39 H 7.106750 9.643709 9.790058 5.760532 7.680903 40 H 4.914957 7.284203 7.969032 3.583842 5.777653 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268918 2.557516 4.499190 5.745015 5.021925 44 H 3.696899 2.323567 6.410418 3.345464 2.051494 45 H 3.624461 3.890424 6.706646 2.569673 2.057495 46 H 4.224053 4.805363 5.409999 2.566733 5.213231 47 H 3.538569 4.577029 6.401583 3.903019 5.931652 48 H 4.648398 3.725026 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687457 0.000000 9 N 9.805659 12.011525 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861372 0.000000 11 C 2.201429 1.318532 5.760401 11.720727 2.082834 12 C 2.440057 3.587216 3.289155 9.910655 3.467768 13 C 3.199081 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691605 6.888964 3.133188 10.287404 6.727062 16 C 4.971018 6.463243 1.301480 8.865702 6.188438 17 C 6.461745 8.097027 2.300805 7.744424 7.714511 18 C 5.739156 7.616702 1.376340 6.843816 7.043557 19 C 8.880918 11.094822 6.465148 1.159381 9.991059 20 C 6.218570 8.288062 2.455724 5.377841 7.513921 21 C 7.225904 9.252754 3.729502 4.819497 8.479130 22 C 7.968874 10.078039 4.867717 3.501293 9.177920 23 C 7.829004 10.035717 5.070849 2.586439 9.009762 24 C 6.910335 9.155421 4.228682 3.501697 8.107752 25 C 6.046763 8.245217 2.849258 4.820761 7.315561 26 C 3.623600 4.165872 4.410381 11.311540 4.260280 27 C 4.003133 4.542511 5.168120 11.526010 4.471471 28 C 4.966040 4.962065 6.510771 12.850483 5.126934 29 C 5.553754 5.069199 7.179011 13.910115 5.576055 30 C 5.283320 4.724752 6.658580 13.741114 5.402127 31 C 4.369143 4.260269 5.336463 12.503957 4.764634 32 H 2.094474 2.144663 6.881640 10.889345 1.077422 33 H 3.224400 2.146904 6.089146 12.468731 3.140440 34 H 3.495040 5.414608 1.963203 8.144247 4.741842 35 H 5.064007 5.867495 3.314918 10.914582 6.006619 36 H 7.349168 8.954201 3.340512 7.705569 8.580397 37 H 7.620826 9.509348 4.075696 5.620147 8.854041 38 H 8.837878 10.897267 5.825663 3.482906 10.014731 39 H 7.089047 9.347697 4.861877 3.484182 8.221042 40 H 5.505713 7.691281 2.492031 5.632210 6.768737 41 H 3.955902 4.916826 4.920314 10.751153 4.542621 42 H 6.465208 5.755100 8.247496 14.918041 6.342025 43 H 6.038560 5.194191 7.413558 14.630735 6.060872 44 H 3.283482 3.900034 3.763842 10.634486 4.106971 45 H 2.617364 4.195218 2.695280 8.931430 3.813704 46 H 5.622704 7.073840 2.924814 9.531995 6.710784 47 H 6.652377 7.841615 3.442810 10.485845 7.718584 48 H 5.881072 6.795666 4.132938 11.228245 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054482 4.644405 4.772418 3.903910 4.683084 18 C 6.703016 4.263463 4.238714 3.656582 4.326140 19 C 10.730438 8.836427 8.881913 8.881636 9.192101 20 C 7.544260 5.242701 5.250234 4.912801 5.438265 21 C 8.530569 6.309411 6.508921 6.131033 6.725375 22 C 9.484763 7.380775 7.568028 7.321331 7.829563 23 C 9.563904 7.548914 7.585637 7.508454 7.869287 24 C 8.698737 6.687532 6.542277 6.558381 6.808787 25 C 7.652961 5.487344 5.288070 5.200207 5.508594 26 C 3.288781 2.527655 1.516856 2.516161 3.004353 27 C 4.020737 3.635617 2.525752 3.555135 3.568257 28 C 4.601415 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701127 4.708874 5.897306 34 H 4.702446 2.635688 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919302 5.584677 5.822185 4.936931 5.688745 37 H 8.706241 6.488293 6.815129 6.306690 7.009524 38 H 10.310786 8.253303 8.534857 8.253692 8.805585 39 H 9.002542 7.132202 6.871178 7.025579 7.144457 40 H 7.110920 4.981113 4.553591 4.566513 4.736999 41 H 4.528534 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037552 43 H 4.438194 5.042315 4.676273 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192046 5.723101 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071711 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714893 32 H 7.058352 8.499335 7.730617 10.101940 8.036087 33 H 5.474573 7.183821 7.018309 11.441247 8.011371 34 H 2.471884 4.215839 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718737 2.721929 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667712 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269613 9.803100 6.921678 42 H 7.580029 9.971268 9.580132 13.922532 10.586925 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044834 4.662683 4.599773 9.536068 5.744258 45 H 2.631274 3.929372 3.454794 7.854766 4.314310 46 H 2.745178 4.782776 4.140798 8.473204 5.014651 47 H 2.699151 4.526651 4.395810 9.381800 5.560736 48 H 3.427843 5.713706 5.375101 10.150651 6.475177 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015673 9.054211 9.000452 7.886273 6.675574 27 C 8.707191 9.619734 9.370679 8.140696 7.048274 28 C 10.084165 11.001238 10.734291 9.485973 8.414384 29 C 10.820550 11.834396 11.695285 10.506546 9.357650 30 C 10.279454 11.387148 11.408390 10.317632 9.086629 31 C 8.923400 10.050458 10.127074 9.085934 7.826828 32 H 8.961965 9.525593 9.241073 8.344332 7.703718 33 H 8.978485 10.028901 10.215430 9.381260 8.253485 34 H 5.150185 6.028434 5.845084 4.704530 3.519380 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287235 9.088093 8.706865 7.420461 6.425485 42 H 11.895131 12.900324 12.735460 11.527315 10.398113 43 H 10.990085 12.147998 12.254044 11.213269 9.952426 44 H 6.707663 7.877599 8.207138 7.446392 6.198536 45 H 5.309631 6.355456 6.568341 5.797400 4.631572 46 H 6.363197 7.338804 7.212716 6.061506 4.841811 47 H 6.749456 7.894710 8.044363 7.084343 5.783796 48 H 7.780928 8.868499 8.852820 7.736637 6.467090 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140957 5.140118 5.716548 6.264130 6.259532 33 H 3.391203 4.303516 4.732776 4.444652 3.555374 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113068 37 H 8.325898 9.154322 10.513635 11.135352 10.472031 38 H 10.034666 10.647018 12.029421 12.830499 12.335103 39 H 8.102668 8.174857 9.471867 10.586612 10.537730 40 H 5.847118 6.099543 7.447747 8.446300 8.271498 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451845 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720930 0.000000 33 H 2.930140 4.152623 0.000000 34 H 4.416303 5.385349 5.244196 0.000000 35 H 2.803854 7.005384 4.399699 3.489750 0.000000 36 H 7.763248 9.346530 8.018282 5.252156 5.199633 37 H 9.097917 9.409886 9.050668 5.697531 6.828508 38 H 10.983881 10.346157 10.833153 7.058323 8.936544 39 H 9.378742 8.349629 9.753941 4.965066 8.038299 40 H 7.068447 7.169793 7.725678 2.692930 5.585119 41 H 3.358287 5.065728 5.002529 3.154102 4.414043 42 H 3.376724 6.948086 5.218381 6.904250 5.946839 43 H 2.129348 6.938523 3.783352 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353230 7.438347 6.390440 2.554057 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199624 7.596609 5.773584 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845185 10.139081 7.350627 5.424781 42 H 10.993527 12.213371 13.901196 11.568684 9.467831 43 H 9.609601 11.098058 13.062255 11.487145 9.183551 44 H 5.522793 6.718526 8.684807 7.984368 5.778401 45 H 4.826104 5.501544 7.205779 6.319681 4.273433 46 H 5.800384 6.802816 8.359028 6.286893 3.970184 47 H 5.429806 6.937253 8.818642 7.498697 5.131833 48 H 6.718281 8.072714 9.857307 7.990353 5.624799 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187963 4.651479 4.331313 47 H 4.720723 6.816599 6.074780 4.767090 4.906078 48 H 3.316141 5.104181 4.705442 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972575852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574069732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2401 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1364 31. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000072 0.000005418 0.000002058 2 9 0.000002797 0.000004138 0.000001934 3 9 -0.000002542 -0.000002212 -0.000001169 4 8 -0.000001008 -0.000001271 -0.000000612 5 7 0.000004461 -0.000001287 0.000000174 6 7 0.000004395 -0.000003518 -0.000000747 7 7 0.000007170 -0.000002946 -0.000000175 8 7 -0.000001417 0.000001170 0.000000303 9 7 -0.000003542 -0.000007251 -0.000003186 10 6 0.000005950 -0.000004425 -0.000000934 11 6 0.000006167 -0.000000867 0.000000481 12 6 0.000002998 0.000000560 0.000000605 13 6 0.000000265 0.000000810 0.000000343 14 6 -0.000001059 0.000003041 0.000000994 15 6 -0.000003838 0.000003255 0.000000721 16 6 -0.000000859 0.000003021 0.000001029 17 6 -0.000000236 0.000003795 0.000001406 18 6 -0.000001085 0.000001593 0.000000452 19 6 -0.000003184 -0.000005701 -0.000002621 20 6 -0.000001606 -0.000000278 -0.000000343 21 6 -0.000000867 -0.000000120 -0.000000160 22 6 -0.000001373 -0.000001895 -0.000000895 23 6 -0.000002634 -0.000003889 -0.000001797 24 6 -0.000003341 -0.000004092 -0.000001982 25 6 -0.000002837 -0.000002297 -0.000001233 26 6 0.000000150 0.000000877 0.000000361 27 6 -0.000001160 -0.000000754 -0.000000446 28 6 -0.000001254 -0.000000587 -0.000000431 29 6 0.000000012 0.000001062 0.000000425 30 6 0.000001380 0.000002681 0.000001208 31 6 0.000001442 0.000002553 0.000001141 32 1 0.000006278 -0.000006393 -0.000001583 33 1 0.000006541 0.000000875 0.000001182 34 1 -0.000001264 -0.000001130 -0.000000596 35 1 -0.000000098 0.000004571 0.000001716 36 1 0.000000072 0.000004573 0.000001732 37 1 0.000000086 0.000001414 0.000000546 38 1 -0.000000830 -0.000001739 -0.000000784 39 1 -0.000004287 -0.000005639 -0.000002696 40 1 -0.000003385 -0.000002443 -0.000001367 41 1 -0.000002139 -0.000002116 -0.000001073 42 1 -0.000000092 0.000001115 0.000000423 43 1 0.000002373 0.000004061 0.000001846 44 1 0.000003915 0.000002241 0.000001366 45 1 0.000002981 0.000000063 0.000000401 46 1 -0.000004807 0.000001720 0.000000016 47 1 -0.000004751 0.000004848 0.000001207 48 1 -0.000004009 0.000003396 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007251 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000016 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -4.23D-11 DEPred=-2.30D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-5.38793723D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.517341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102892 6.706429 2 9 0 -1.699286 11.030184 3.033304 3 9 0 2.320449 9.171562 -0.074977 4 8 0 1.177587 8.315618 4.491153 5 7 0 1.079822 11.286297 4.981163 6 7 0 2.364983 11.070301 5.328406 7 7 0 2.159980 13.023993 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576362 4.014570 12.029168 10 6 0 2.968584 12.139617 4.846991 11 6 0 0.978606 12.447411 4.314592 12 6 0 0.046872 10.313652 5.240526 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261707 7.089063 3.486863 16 6 0 -1.427502 7.895023 5.824002 17 6 0 -2.170436 7.374861 8.072039 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820367 4.524929 11.313508 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208767 6.272159 10.078874 22 6 0 0.686833 5.661147 10.934427 23 6 0 1.889664 5.153216 10.432858 24 6 0 2.180741 5.263792 9.070526 25 6 0 1.275240 5.874542 8.223241 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221027 9.172607 1.994437 28 6 0 1.316983 9.629084 0.693067 29 6 0 0.422671 10.534028 0.153052 30 6 0 -0.605856 11.000339 0.960006 31 6 0 -0.699054 10.542213 2.258817 32 1 0 4.029053 12.289121 4.964848 33 1 0 0.039479 12.822850 3.943720 34 1 0 0.993771 7.855480 5.327945 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727310 7.232110 8.981717 37 1 0 -1.126465 6.675091 10.482846 38 1 0 0.465418 5.580141 11.988536 39 1 0 3.109648 4.870322 8.684114 40 1 0 1.494056 5.954956 7.169055 41 1 0 1.937975 8.466350 2.381139 42 1 0 0.532959 10.865625 -0.868451 43 1 0 -1.330836 11.713234 0.596385 44 1 0 -0.907608 10.831389 5.208776 45 1 0 0.198750 9.920696 6.242959 46 1 0 -0.410903 6.452189 3.721442 47 1 0 -2.176927 6.517082 3.627401 48 1 0 -1.196965 7.386876 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382284 3.403409 5.619236 3.012408 0.000000 6 N 6.200819 4.667696 5.727455 3.114351 1.348655 7 N 7.487672 4.501065 5.766192 4.817839 2.185693 8 N 2.551119 5.225417 7.391476 2.794644 4.523125 9 N 9.328490 12.568885 13.216740 9.004155 10.430009 10 C 7.363526 5.129260 5.784048 4.237600 2.076915 11 C 6.297476 3.289580 5.639154 4.140348 1.342665 12 C 3.966704 2.904189 5.893055 2.414998 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789368 2.437289 3.822758 15 C 3.753058 3.991194 5.464004 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242774 9.474706 4.991696 5.951221 18 C 2.538429 6.274705 8.761422 4.098530 5.466546 19 C 8.171747 11.458943 12.310106 7.975749 9.425719 20 C 3.975516 7.546843 9.489554 4.772253 6.241997 21 C 4.688369 8.631367 10.858368 6.109037 7.265583 22 C 6.059779 9.846210 11.670419 6.985903 8.199884 23 C 6.749153 10.108052 11.258210 6.768434 8.245696 24 C 6.283957 9.206190 9.946377 5.593801 7.362437 25 C 4.971843 7.897082 8.990174 4.460591 6.311604 26 C 5.203818 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613594 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603300 29 C 7.740382 3.611749 2.347312 4.930554 4.930357 30 C 6.833071 2.344152 3.602620 4.780941 4.369553 31 C 5.530500 1.355880 4.054957 3.669173 3.336050 32 H 8.282701 6.174921 6.167523 4.913651 3.115106 33 H 6.210106 2.658159 5.889369 4.680824 2.125935 34 H 4.140271 4.753597 5.716968 0.972490 3.449372 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132028 10.548225 6.048750 6.850921 37 H 4.410670 8.648158 11.383375 6.625736 7.509956 38 H 6.753321 10.704443 12.722727 8.012538 9.057648 39 H 7.106748 9.643724 9.790056 5.760542 7.680936 40 H 4.914954 7.284217 7.969033 3.583858 5.777686 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890163 43 H 7.268916 2.557516 4.499190 5.745015 5.021935 44 H 3.696890 2.323565 6.410416 3.345464 2.051494 45 H 3.624439 3.890423 6.706648 2.569674 2.057494 46 H 4.224061 4.805362 5.409997 2.566734 5.213229 47 H 3.538583 4.577028 6.401582 3.903020 5.931652 48 H 4.648406 3.725024 4.678876 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849091 6.687459 0.000000 9 N 9.805662 12.011536 7.606902 0.000000 10 C 1.318912 1.355953 6.150977 10.861374 0.000000 11 C 2.201429 1.318532 5.760407 11.720743 2.082834 12 C 2.440057 3.587216 3.289163 9.910671 3.467768 13 C 3.199086 4.419368 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691610 6.888963 3.133182 10.287390 6.727065 16 C 4.971012 6.463241 1.301480 8.865701 6.188433 17 C 6.461721 8.097016 2.300805 7.744424 7.714490 18 C 5.739143 7.616698 1.376340 6.843815 7.043546 19 C 8.880919 11.094831 6.465147 1.159381 9.991059 20 C 6.218560 8.288062 2.455723 5.377841 7.513913 21 C 7.225878 9.252740 3.729501 4.819497 8.479105 22 C 7.968853 10.078030 4.867716 3.501293 9.177899 23 C 7.829002 10.035723 5.070848 2.586439 9.009760 24 C 6.910352 9.155440 4.228681 3.501696 8.107768 25 C 6.046779 8.245235 2.849258 4.820761 7.315575 26 C 3.623616 4.165872 4.410382 11.311541 4.260292 27 C 4.003152 4.542507 5.168118 11.526005 4.471484 28 C 4.966063 4.962064 6.510769 12.850477 5.126954 29 C 5.553778 5.069206 7.179010 13.910113 5.576079 30 C 5.283342 4.724764 6.658581 13.741116 5.402151 31 C 4.369161 4.260278 5.336465 12.503961 4.764652 32 H 2.094474 2.144663 6.881636 10.889341 1.077422 33 H 3.224400 2.146904 6.089154 12.468753 3.140440 34 H 3.495039 5.414601 1.963202 8.144247 4.741838 35 H 5.064010 5.867499 3.314919 10.914582 6.006624 36 H 7.349139 8.954187 3.340512 7.705569 8.580372 37 H 7.620784 9.509322 4.075694 5.620148 8.854001 38 H 8.837848 10.897250 5.825662 3.482906 10.014700 39 H 7.089080 9.347729 4.861877 3.484181 8.221074 40 H 5.505748 7.691312 2.492031 5.632210 6.768770 41 H 3.955917 4.916816 4.920312 10.751145 4.542629 42 H 6.465233 5.755108 8.247495 14.918038 6.342051 43 H 6.038581 5.194207 7.413560 14.630740 6.060897 44 H 3.283481 3.900036 3.763854 10.634508 4.106971 45 H 2.617359 4.195219 2.695288 8.931450 3.813701 46 H 5.622708 7.073834 2.924806 9.531977 6.710785 47 H 6.652381 7.841615 3.442802 10.485828 7.718586 48 H 5.881082 6.795665 4.132933 11.228231 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054477 4.644397 4.772414 3.903911 4.683088 18 C 6.703018 4.263464 4.238713 3.656581 4.326138 19 C 10.730453 8.836441 8.881916 8.881634 9.192088 20 C 7.544265 5.242708 5.250235 4.912799 5.438258 21 C 8.530565 6.309408 6.508916 6.131031 6.725372 22 C 9.484763 7.380776 7.568025 7.321329 7.829557 23 C 9.563916 7.548927 7.585639 7.508452 7.869276 24 C 8.698759 6.687554 6.542285 6.558379 6.808771 25 C 7.652982 5.487365 5.288079 5.200206 5.508579 26 C 3.288774 2.527655 1.516856 2.516161 3.004353 27 C 4.020725 3.635618 2.525752 3.555135 3.568257 28 C 4.601404 4.770870 3.793463 4.696252 4.572378 29 C 4.613948 5.106093 4.334196 5.072473 5.081261 30 C 3.982184 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701117 4.708871 5.897298 34 H 4.702440 2.635691 1.919558 2.480671 3.010674 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919295 5.584667 5.822180 4.936931 5.688751 37 H 8.706226 6.488280 6.815119 6.306688 7.009526 38 H 10.310779 8.253299 8.534852 8.253690 8.805581 39 H 9.002574 7.132232 6.871191 7.025578 7.144437 40 H 7.110951 4.981144 4.553606 4.566512 4.736979 41 H 4.528519 3.894212 2.722211 3.780573 3.654792 42 H 5.437333 6.153093 5.413544 6.115784 6.037550 43 H 4.438198 5.042316 4.676273 5.095197 5.453678 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182657 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828302 7.188266 6.530935 10.535838 7.363984 28 C 6.071711 8.467163 7.875492 11.878818 8.740169 29 C 6.522820 8.911504 8.508111 12.900155 9.518451 30 C 5.828942 8.134681 7.910537 12.683255 9.047373 31 C 4.499866 6.781640 6.560178 11.427224 7.714895 32 H 7.058346 8.499309 7.730601 10.101934 8.036073 33 H 5.474576 7.183824 7.018316 11.441268 8.011383 34 H 2.471882 4.215833 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803093 6.921672 42 H 7.580028 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683998 8.601408 13.555845 9.809056 44 H 3.044838 4.662682 4.599781 9.536088 5.744272 45 H 2.631268 3.929358 3.454793 7.854785 4.314318 46 H 2.745178 4.782779 4.140794 8.473188 5.014642 47 H 2.699151 4.526658 4.395807 9.381783 5.560728 48 H 3.427843 5.713709 5.375099 10.150638 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054207 9.000452 7.886278 6.675579 27 C 8.707183 9.619727 9.370675 8.140696 7.048275 28 C 10.084158 11.001230 10.734286 9.485972 8.414384 29 C 10.820545 11.834391 11.695282 10.506548 9.357652 30 C 10.279452 11.387146 11.408392 10.317637 9.086634 31 C 8.923398 10.050457 10.127077 9.085941 7.826835 32 H 8.961931 9.525563 9.241064 8.344345 7.703729 33 H 8.978491 10.028910 10.215449 9.381285 8.253508 34 H 5.150177 6.028428 5.845083 4.704535 3.519386 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088083 8.706858 7.420459 6.425484 42 H 11.895126 12.900318 12.735457 11.527315 10.398114 43 H 10.990083 12.147998 12.254047 11.213275 9.952432 44 H 6.707668 7.877609 8.207156 7.446418 6.198561 45 H 5.309627 6.355458 6.568357 5.797429 4.631599 46 H 6.363192 7.338796 7.212701 6.061486 4.841792 47 H 6.749455 7.894705 8.044348 7.084322 5.783775 48 H 7.780924 8.868493 8.852809 7.736621 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140973 5.140138 5.716576 6.264162 6.259561 33 H 3.391185 4.303491 4.732749 4.444627 3.555356 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256935 9.529088 9.938329 9.113066 37 H 8.325889 9.154311 10.513625 11.135344 10.472025 38 H 10.034660 10.647008 12.029411 12.830492 12.335099 39 H 8.102677 8.174860 9.471869 10.586616 10.537739 40 H 5.847129 6.099549 7.447751 8.446305 8.271506 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360044 3.611983 4.716917 5.485405 5.324397 47 H 3.996064 4.611342 5.522887 5.913110 5.448198 48 H 2.664159 3.039034 3.795495 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720951 0.000000 33 H 2.930125 4.152623 0.000000 34 H 4.416303 5.385346 5.244189 0.000000 35 H 2.803854 7.005390 4.399700 3.489749 0.000000 36 H 7.763246 9.346499 8.018286 5.252150 5.199634 37 H 9.097910 9.409836 9.050665 5.697519 6.828507 38 H 10.983878 10.346115 10.833159 7.058314 8.936544 39 H 9.378752 8.349660 9.753973 4.965076 8.038299 40 H 7.068458 7.169825 7.725707 2.692947 5.585119 41 H 3.358287 5.065742 5.002504 3.154101 4.414043 42 H 3.376724 6.948122 5.218357 6.904249 5.946840 43 H 2.129348 6.938554 3.783340 6.532513 4.530009 44 H 2.971427 5.153165 2.542294 3.533479 2.451456 45 H 4.131068 4.681264 3.705991 2.394666 3.255356 46 H 4.353228 7.438350 6.390429 2.554053 3.054014 47 H 4.500979 8.580174 6.691429 3.838813 2.508830 48 H 3.199622 7.596620 5.773572 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845172 10.139068 7.350628 5.424786 42 H 10.993526 12.213363 13.901188 11.568686 9.467835 43 H 9.609600 11.098053 13.062253 11.487154 9.183560 44 H 5.522790 6.718521 8.684811 7.984400 5.778433 45 H 4.826087 5.501526 7.205774 6.319719 4.273472 46 H 5.800389 6.802816 8.359022 6.286868 3.970157 47 H 5.429815 6.937259 8.818640 7.498669 5.131804 48 H 6.718286 8.072715 9.857303 7.990333 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478134 7.181695 6.118548 1.767180 0.000000 46 H 3.372015 6.437112 6.187960 4.651481 4.331312 47 H 4.720723 6.816597 6.074778 4.767092 4.906075 48 H 3.316142 5.104178 4.705439 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971785350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573279253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000006 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000074 0.000005405 0.000002059 2 9 0.000002781 0.000004165 0.000001940 3 9 -0.000002569 -0.000002202 -0.000001155 4 8 -0.000001026 -0.000001257 -0.000000635 5 7 0.000004709 -0.000001135 0.000000076 6 7 0.000004482 -0.000003545 -0.000000755 7 7 0.000007013 -0.000002907 -0.000000163 8 7 -0.000001409 0.000001229 0.000000259 9 7 -0.000003549 -0.000007235 -0.000003174 10 6 0.000005916 -0.000004641 -0.000000899 11 6 0.000006075 -0.000000737 0.000000522 12 6 0.000002954 0.000000507 0.000000604 13 6 0.000000281 0.000000661 0.000000349 14 6 -0.000001095 0.000003036 0.000001021 15 6 -0.000003825 0.000003281 0.000000746 16 6 -0.000000806 0.000002990 0.000001048 17 6 -0.000000346 0.000003787 0.000001381 18 6 -0.000001060 0.000001617 0.000000416 19 6 -0.000003292 -0.000005626 -0.000002748 20 6 -0.000001584 -0.000000300 -0.000000306 21 6 -0.000000910 -0.000000129 -0.000000119 22 6 -0.000001286 -0.000001955 -0.000000942 23 6 -0.000002542 -0.000003938 -0.000001785 24 6 -0.000003337 -0.000004091 -0.000001834 25 6 -0.000002768 -0.000002312 -0.000001235 26 6 0.000000249 0.000000830 0.000000380 27 6 -0.000001105 -0.000000776 -0.000000511 28 6 -0.000001223 -0.000000645 -0.000000347 29 6 0.000000023 0.000001068 0.000000407 30 6 0.000001394 0.000002721 0.000001117 31 6 0.000001325 0.000002636 0.000001172 32 1 0.000006313 -0.000006384 -0.000001604 33 1 0.000006551 0.000000865 0.000001212 34 1 -0.000001268 -0.000001124 -0.000000580 35 1 -0.000000109 0.000004586 0.000001710 36 1 0.000000062 0.000004573 0.000001744 37 1 0.000000072 0.000001388 0.000000539 38 1 -0.000000859 -0.000001751 -0.000000780 39 1 -0.000004304 -0.000005597 -0.000002699 40 1 -0.000003380 -0.000002417 -0.000001374 41 1 -0.000002173 -0.000002101 -0.000001088 42 1 -0.000000097 0.000001124 0.000000415 43 1 0.000002380 0.000004061 0.000001860 44 1 0.000003860 0.000002248 0.000001346 45 1 0.000002982 0.000000064 0.000000446 46 1 -0.000004801 0.000001715 0.000000018 47 1 -0.000004757 0.000004842 0.000001204 48 1 -0.000004014 0.000003405 0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007235 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000046 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= 5.32D-11 DEPred=-3.52D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.81803323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 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-0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.311162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902454 8.102843 6.706410 2 9 0 -1.699261 11.030208 3.033336 3 9 0 2.320420 9.171557 -0.074998 4 8 0 1.177582 8.315580 4.491131 5 7 0 1.079852 11.286273 4.981154 6 7 0 2.365028 11.070254 5.328325 7 7 0 2.159987 13.023986 4.212443 8 7 0 -0.480229 7.326222 6.511742 9 7 0 3.576369 4.014640 12.029208 10 6 0 2.968614 12.139580 4.846917 11 6 0 0.978613 12.447412 4.314629 12 6 0 0.046906 10.313628 5.240533 13 6 0 0.063552 9.133595 4.239014 14 6 0 -1.257829 8.318818 4.395546 15 6 0 -1.261737 7.089073 3.486852 16 6 0 -1.427506 7.895015 5.824000 17 6 0 -2.170457 7.374813 8.072021 18 6 0 -0.877065 7.027919 7.795428 19 6 0 2.820372 4.524984 11.313539 20 6 0 0.069200 6.385526 8.712606 21 6 0 -0.208809 6.272105 10.078866 22 6 0 0.686795 5.661111 10.934427 23 6 0 1.889665 5.153250 10.432880 24 6 0 2.180776 5.263879 9.070559 25 6 0 1.275271 5.874610 8.223265 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221014 9.172597 1.994424 28 6 0 1.316968 9.629087 0.693059 29 6 0 0.422667 10.534052 0.153061 30 6 0 -0.605846 11.000370 0.960028 31 6 0 -0.699042 10.542231 2.258836 32 1 0 4.029092 12.289069 4.964725 33 1 0 0.039471 12.822873 3.943816 34 1 0 0.993770 7.855452 5.327930 35 1 0 -2.085062 8.974382 4.124954 36 1 0 -2.727339 7.232045 8.981692 37 1 0 -1.126538 6.674980 10.482824 38 1 0 0.465353 5.580063 11.988528 39 1 0 3.109712 4.870464 8.684164 40 1 0 1.494115 5.955064 7.169089 41 1 0 1.937954 8.466323 2.381112 42 1 0 0.532952 10.865659 -0.868439 43 1 0 -1.330818 11.713281 0.596422 44 1 0 -0.907573 10.831369 5.208808 45 1 0 0.198802 9.920664 6.242960 46 1 0 -0.410941 6.452185 3.721420 47 1 0 -2.176964 6.517105 3.627392 48 1 0 -1.196998 7.386894 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848568 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647516 4.215518 4.784173 0.000000 5 N 5.382332 3.403385 5.619226 3.012422 0.000000 6 N 6.200888 4.667657 5.727385 3.114346 1.348655 7 N 7.487712 4.501026 5.766203 4.817870 2.185693 8 N 2.551119 5.225405 7.391485 2.794644 4.523113 9 N 9.328490 12.568857 13.216770 9.004159 10.429972 10 C 7.363586 5.129214 5.783992 4.237612 2.076915 11 C 6.297505 3.289556 5.639193 4.140383 1.342665 12 C 3.966748 2.904187 5.893053 2.415000 1.442322 13 C 3.993455 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437287 3.822757 15 C 3.753031 3.991196 5.464007 2.909153 5.033136 16 C 1.731274 4.206077 7.104554 2.956332 4.300914 17 C 1.711941 6.242779 9.474714 4.991711 5.951260 18 C 2.538429 6.274699 8.761433 4.098539 5.466557 19 C 8.171747 11.458917 12.310133 7.975753 9.425685 20 C 3.975516 7.546829 9.489571 4.772260 6.241993 21 C 4.688367 8.631366 10.858397 6.109063 7.265617 22 C 6.059777 9.846203 11.670451 6.985925 8.199903 23 C 6.749154 10.108030 11.258235 6.768439 8.245670 24 C 6.283960 9.206156 9.946390 5.593786 7.362371 25 C 4.971847 7.897050 8.990182 4.460572 6.311542 26 C 5.203830 2.363852 3.615359 2.349413 2.870362 27 C 6.352179 3.613595 2.343332 2.640059 3.661708 28 C 7.502889 4.066654 1.343935 4.021204 4.603287 29 C 7.740387 3.611749 2.347312 4.930554 4.930335 30 C 6.833079 2.344152 3.602621 4.780941 4.369527 31 C 5.530511 1.355880 4.054957 3.669173 3.336027 32 H 8.282770 6.174869 6.167435 4.913656 3.115106 33 H 6.210115 2.658159 5.889458 4.680869 2.125936 34 H 4.140287 4.753594 5.716972 0.972490 3.449376 35 H 2.844579 2.359427 6.089889 3.348574 4.011807 36 H 2.442511 7.132035 10.548233 6.048768 6.850969 37 H 4.410666 8.648173 11.383411 6.625777 7.510030 38 H 6.753318 10.704442 12.722766 8.012570 9.057689 39 H 7.106752 9.643678 9.790061 5.760510 7.680834 40 H 4.914962 7.284174 7.969028 3.583809 5.777583 41 H 6.501528 4.497581 2.583818 2.247903 3.930480 42 H 8.764331 4.498189 2.587387 5.970213 5.890140 43 H 7.268924 2.557517 4.499190 5.745015 5.021906 44 H 3.696920 2.323571 6.410424 3.345464 2.051493 45 H 3.624506 3.890426 6.706640 2.569671 2.057497 46 H 4.224036 4.805364 5.410001 2.566730 5.213233 47 H 3.538539 4.577030 6.401584 3.903016 5.931651 48 H 4.648381 3.725028 4.678877 3.271169 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849097 6.687453 0.000000 9 N 9.805655 12.011505 7.606904 0.000000 10 C 1.318912 1.355953 6.150982 10.861368 0.000000 11 C 2.201430 1.318532 5.760391 11.720696 2.082834 12 C 2.440058 3.587216 3.289139 9.910624 3.467768 13 C 3.199069 4.419377 2.954249 9.961461 4.224320 14 C 4.643874 5.818384 2.463371 10.008407 5.715310 15 C 5.691594 6.888967 3.133202 10.287432 6.727055 16 C 4.971031 6.463247 1.301479 8.865703 6.188449 17 C 6.461794 8.097052 2.300805 7.744424 7.714555 18 C 5.739185 7.616711 1.376340 6.843816 7.043582 19 C 8.880917 11.094806 6.465150 1.159381 9.991059 20 C 6.218590 8.288064 2.455725 5.377842 7.513940 21 C 7.225961 9.252784 3.729505 4.819497 8.479184 22 C 7.968920 10.078060 4.867719 3.501292 9.177965 23 C 7.829009 10.035705 5.070851 2.586439 9.009768 24 C 6.910301 9.155380 4.228683 3.501697 8.107719 25 C 6.046731 8.245180 2.849258 4.820761 7.315530 26 C 3.623568 4.165871 4.410379 11.311538 4.260255 27 C 4.003095 4.542519 5.168123 11.526018 4.471444 28 C 4.965993 4.962065 6.510774 12.850493 5.126895 29 C 5.553705 5.069185 7.179012 13.910120 5.576007 30 C 5.283275 4.724728 6.658578 13.741109 5.402080 31 C 4.369107 4.260251 5.336460 12.503949 4.764597 32 H 2.094475 2.144663 6.881649 10.889356 1.077422 33 H 3.224400 2.146904 6.089130 12.468688 3.140440 34 H 3.495039 5.414621 1.963204 8.144248 4.741849 35 H 5.063999 5.867486 3.314917 10.914581 6.006609 36 H 7.349227 8.954232 3.340512 7.705569 8.580451 37 H 7.620914 9.509406 4.075699 5.620146 8.854127 38 H 8.837944 10.897305 5.825665 3.482905 10.014798 39 H 7.088977 9.347630 4.861877 3.484182 8.220974 40 H 5.505639 7.691215 2.492030 5.632210 6.768668 41 H 3.955870 4.916845 4.920319 10.751169 4.542606 42 H 6.465156 5.755083 8.247498 14.918048 6.341973 43 H 6.038516 5.194158 7.413555 14.630727 6.060822 44 H 3.283485 3.900031 3.763817 10.634444 4.106971 45 H 2.617375 4.195218 2.695265 8.931390 3.813710 46 H 5.622696 7.073850 2.924832 9.532031 6.710783 47 H 6.652371 7.841616 3.442827 10.485880 7.718578 48 H 5.881052 6.795666 4.132950 11.228274 6.761995 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438668 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866530 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892060 2.503900 1.499627 2.477757 17 C 7.054495 4.644423 4.772427 3.903910 4.683076 18 C 6.703015 4.263461 4.238716 3.656583 4.326146 19 C 10.730409 8.836398 8.881907 8.881640 9.192127 20 C 7.544249 5.242688 5.250233 4.912803 5.438279 21 C 8.530581 6.309419 6.508931 6.131036 6.725380 22 C 9.484765 7.380773 7.568034 7.321335 7.829574 23 C 9.563880 7.548889 7.585632 7.508458 7.869310 24 C 8.698690 6.687486 6.542261 6.558385 6.808819 25 C 7.652919 5.487299 5.288053 5.200210 5.508624 26 C 3.288796 2.527654 1.516856 2.516161 3.004354 27 C 4.020762 3.635617 2.525752 3.555135 3.568258 28 C 4.601436 4.770868 3.793463 4.696253 4.572381 29 C 4.613965 5.106090 4.334196 5.072475 5.081265 30 C 3.982184 4.384110 3.832061 4.406652 4.702475 31 C 3.266577 3.082080 2.546941 3.133901 3.707957 32 H 3.122998 4.453790 5.119491 6.636142 7.564188 33 H 1.077247 2.824507 3.701148 4.708880 5.897323 34 H 4.702457 2.635683 1.919556 2.480675 3.010684 35 H 4.635085 2.753795 2.157521 1.089632 2.153933 36 H 7.919318 5.584698 5.822195 4.936930 5.688734 37 H 8.706277 6.488324 6.815150 6.306695 7.009520 38 H 10.310802 8.253312 8.534870 8.253697 8.805591 39 H 9.002475 7.132139 6.871153 7.025582 7.144497 40 H 7.110855 4.981047 4.553560 4.566516 4.737042 41 H 4.528564 3.894212 2.722211 3.780572 3.654791 42 H 5.437348 6.153090 5.413544 6.115785 6.037555 43 H 4.438185 5.042313 4.676272 5.095198 5.453683 44 H 2.639857 1.086321 2.183122 2.664017 4.134652 45 H 3.272770 1.087361 2.157214 2.846159 4.212744 46 H 6.182678 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686301 3.498573 2.163572 1.088366 48 H 5.818018 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015204 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763927 2.446765 2.417166 23 C 6.305765 5.195535 4.257386 1.427058 2.791404 24 C 5.521117 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479056 3.709261 1.398247 26 C 3.835226 6.192052 5.723104 10.259293 6.735351 27 C 4.828305 7.188275 6.530944 10.535851 7.363994 28 C 6.071713 8.467170 7.875500 11.878834 8.740180 29 C 6.522821 8.911510 8.508116 12.900161 9.518456 30 C 5.828943 8.134686 7.910538 12.683248 9.047372 31 C 4.499867 6.781646 6.560178 11.427212 7.714891 32 H 7.058366 8.499389 7.730651 10.101954 8.036117 33 H 5.474568 7.183816 7.018294 11.441206 8.011347 34 H 2.471888 4.215850 3.205212 7.089147 3.804148 35 H 2.117586 4.259725 4.326702 9.774261 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825320 2.718732 2.721930 4.570631 2.155747 38 H 6.851520 5.050509 4.634702 2.667381 3.396670 39 H 6.157500 5.875940 4.619400 2.667713 3.397195 40 H 3.756135 4.032377 2.676904 4.580454 2.144324 41 H 4.848318 7.103301 6.269621 9.803115 6.921688 42 H 7.580030 9.971272 9.580135 13.922537 10.586930 43 H 6.474262 8.684002 8.601407 13.555833 9.809051 44 H 3.044826 4.662687 4.599758 9.536028 5.744233 45 H 2.631284 3.929403 3.454797 7.854729 4.314295 46 H 2.745179 4.782769 4.140807 8.473238 5.014670 47 H 2.699150 4.526636 4.395815 9.381832 5.560753 48 H 3.427842 5.713698 5.375107 10.150678 6.475190 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015683 9.054220 9.000451 7.886262 6.675562 27 C 8.707207 9.619750 9.370687 8.140694 7.048271 28 C 10.084180 11.001254 10.734300 9.485975 8.414383 29 C 10.820562 11.834407 11.695289 10.506543 9.357645 30 C 10.279461 11.387153 11.408387 10.317621 9.086618 31 C 8.923406 10.050461 10.127068 9.085919 7.826814 32 H 8.962037 9.525657 9.241092 8.344306 7.703694 33 H 8.978477 10.028884 10.215394 9.381209 8.253438 34 H 5.150202 6.028448 5.845086 4.704520 3.519367 35 H 6.802330 8.064111 8.377913 7.511606 6.139754 36 H 2.910030 4.235248 5.267263 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287255 9.088114 8.706879 7.420466 6.425486 42 H 11.895143 12.900335 12.735466 11.527313 10.398110 43 H 10.990089 12.148000 12.254037 11.213255 9.952413 44 H 6.707655 7.877583 8.207101 7.446340 6.198486 45 H 5.309642 6.355454 6.568308 5.797343 4.631516 46 H 6.363207 7.338822 7.212747 6.061548 4.841851 47 H 6.749458 7.894721 8.044392 7.084388 5.783838 48 H 7.780934 8.868511 8.852844 7.736668 6.467118 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140924 5.140077 5.716490 6.264064 6.259472 33 H 3.391242 4.303568 4.732832 4.444701 3.555410 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235032 8.256945 9.529096 9.938335 9.113072 37 H 8.325918 9.154345 10.513657 11.135370 10.472046 38 H 10.034679 10.647038 12.029441 12.830514 12.335112 39 H 8.102650 8.174848 9.471862 10.586602 10.537713 40 H 5.847096 6.099529 7.447737 8.446288 8.271480 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196984 5.175525 5.236269 4.262831 45 H 3.443815 4.433349 5.668926 6.124805 5.451843 46 H 3.360046 3.611985 4.716921 5.485410 5.324402 47 H 3.996065 4.611342 5.522889 5.913114 5.448202 48 H 2.664160 3.039034 3.795498 4.215041 3.950004 31 32 33 34 35 31 C 0.000000 32 H 5.720885 0.000000 33 H 2.930169 4.152623 0.000000 34 H 4.416303 5.385356 5.244210 0.000000 35 H 2.803854 7.005372 4.399697 3.489751 0.000000 36 H 7.763254 9.346597 8.018278 5.252168 5.199631 37 H 9.097932 9.409991 9.050679 5.697557 6.828509 38 H 10.983889 10.346246 10.833146 7.058341 8.936543 39 H 9.378720 8.349562 9.753875 4.965045 8.038297 40 H 7.068424 7.169725 7.725618 2.692895 5.585118 41 H 3.358287 5.065698 5.002580 3.154105 4.414042 42 H 3.376724 6.948013 5.218430 6.904251 5.946839 43 H 2.129348 6.938460 3.783376 6.532513 4.530010 44 H 2.971434 5.153167 2.542279 3.533466 2.451453 45 H 4.131067 4.681276 3.705977 2.394651 3.255370 46 H 4.353232 7.438341 6.390462 2.554065 3.054014 47 H 4.500982 8.580161 6.691444 3.838823 2.508829 48 H 3.199627 7.596586 5.773608 3.653537 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264130 0.000000 38 H 4.686511 2.449510 0.000000 39 H 6.303710 4.943407 4.291269 0.000000 40 H 4.768321 4.285667 4.942264 2.466164 0.000000 41 H 8.176555 8.845211 10.139106 7.350624 5.424770 42 H 10.993531 12.213389 13.901212 11.568676 9.467821 43 H 9.609604 11.098070 13.062261 11.487124 9.183532 44 H 5.522801 6.718539 8.684800 7.984302 5.778336 45 H 4.826140 5.501585 7.205790 6.319604 4.273351 46 H 5.800375 6.802816 8.359041 6.286944 3.970238 47 H 5.429786 6.937238 8.818644 7.498754 5.131893 48 H 6.718270 8.072712 9.857315 7.990392 5.624838 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656859 6.245736 4.714977 0.000000 45 H 4.478127 7.181690 6.118546 1.767179 0.000000 46 H 3.372015 6.437118 6.187966 4.651476 4.331316 47 H 4.720722 6.816602 6.074783 4.767086 4.906086 48 H 3.316140 5.104184 4.705446 4.427652 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973894998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575388836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000016 -0.000022 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1363 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000105 0.000005389 0.000002072 2 9 0.000002778 0.000004118 0.000001990 3 9 -0.000002596 -0.000002189 -0.000001133 4 8 -0.000000937 -0.000001239 -0.000000553 5 7 0.000004351 -0.000001208 0.000000363 6 7 0.000004414 -0.000003604 -0.000000890 7 7 0.000007049 -0.000002941 -0.000000165 8 7 -0.000001357 0.000001133 0.000000263 9 7 -0.000003560 -0.000007222 -0.000003241 10 6 0.000005939 -0.000004397 -0.000000832 11 6 0.000006296 -0.000000948 0.000000233 12 6 0.000003055 0.000000638 0.000000628 13 6 0.000000214 0.000000800 0.000000342 14 6 -0.000001014 0.000003085 0.000000996 15 6 -0.000003864 0.000003250 0.000000717 16 6 -0.000000983 0.000003061 0.000001036 17 6 -0.000000257 0.000003872 0.000001451 18 6 -0.000001097 0.000001546 0.000000423 19 6 -0.000003056 -0.000005831 -0.000002424 20 6 -0.000001615 -0.000000285 -0.000000300 21 6 -0.000000909 -0.000000092 -0.000000185 22 6 -0.000001510 -0.000001826 -0.000000855 23 6 -0.000002606 -0.000003881 -0.000001838 24 6 -0.000003359 -0.000004066 -0.000002138 25 6 -0.000002831 -0.000002298 -0.000001267 26 6 0.000000193 0.000000831 0.000000330 27 6 -0.000001180 -0.000000762 -0.000000424 28 6 -0.000001167 -0.000000634 -0.000000516 29 6 -0.000000009 0.000001068 0.000000451 30 6 0.000001334 0.000002702 0.000001233 31 6 0.000001449 0.000002564 0.000001083 32 1 0.000006294 -0.000006391 -0.000001557 33 1 0.000006580 0.000000886 0.000001196 34 1 -0.000001285 -0.000001128 -0.000000631 35 1 -0.000000077 0.000004565 0.000001705 36 1 0.000000086 0.000004553 0.000001740 37 1 0.000000113 0.000001424 0.000000537 38 1 -0.000000823 -0.000001744 -0.000000748 39 1 -0.000004264 -0.000005657 -0.000002693 40 1 -0.000003398 -0.000002449 -0.000001362 41 1 -0.000002147 -0.000002101 -0.000001051 42 1 -0.000000076 0.000001117 0.000000405 43 1 0.000002377 0.000004057 0.000001852 44 1 0.000003904 0.000002269 0.000001387 45 1 0.000002982 0.000000000 0.000000388 46 1 -0.000004797 0.000001714 0.000000013 47 1 -0.000004745 0.000004862 0.000001216 48 1 -0.000003995 0.000003386 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007222 RMS 0.000002682 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 0.000000043 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.14D-11 DEPred=-3.31D-11 R= 3.43D-01 Trust test= 3.43D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.15168311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51885 0.48115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 0.00000 -0.00000 2.92499 R19 2.05285 0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 -0.00000 0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 -0.00000 0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 -0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 -0.00000 0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 0.00000 1.92738 A13 2.13889 0.00000 -0.00000 0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 0.00000 2.21683 A15 1.97149 -0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 -0.00000 0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 -0.00000 -0.00000 -0.00000 1.91379 A22 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 0.00000 -0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 -0.00000 0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 -0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 -0.00000 0.00000 1.94178 A28 1.91661 -0.00000 -0.00000 0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 -0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 -0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 -0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 -0.00000 0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 -0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 -0.00000 -0.00000 -0.00000 2.14660 A42 1.92941 -0.00000 -0.00000 0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 -0.00000 0.00000 2.10537 A44 2.24828 -0.00000 -0.00000 0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 0.00000 1.98931 A46 2.08560 -0.00000 -0.00000 0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 -0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 -0.00000 0.00000 2.11564 A49 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 0.00000 2.07557 A51 2.10835 0.00000 -0.00000 0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 -0.00000 0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 0.00000 2.07612 A54 2.08999 -0.00000 -0.00000 0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 -0.00000 0.00000 2.09994 A56 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 -0.00000 0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 0.00000 2.09436 A60 2.08984 -0.00000 -0.00000 0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A63 2.10825 0.00000 -0.00000 0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 -0.00000 0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 0.00000 2.09281 A66 2.10358 0.00000 -0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 0.00000 -0.00000 0.00000 2.13474 A68 2.04485 0.00000 -0.00000 0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 0.00000 2.08940 A70 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 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 0.000024 0.000004 NO Predicted change in Energy=-2.118160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902445 8.102866 6.706420 2 9 0 -1.699273 11.030197 3.033321 3 9 0 2.320432 9.171558 -0.074989 4 8 0 1.177584 8.315599 4.491142 5 7 0 1.079839 11.286284 4.981158 6 7 0 2.365007 11.070276 5.328365 7 7 0 2.159986 13.023988 4.212443 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576366 4.014608 12.029189 10 6 0 2.968601 12.139596 4.846954 11 6 0 0.978612 12.447411 4.314610 12 6 0 0.046890 10.313640 5.240530 13 6 0 0.063549 9.133603 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261723 7.089069 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170447 7.374835 8.072030 18 6 0 -0.877061 7.027926 7.795430 19 6 0 2.820370 4.524958 11.313524 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208790 6.272127 10.078869 22 6 0 0.686812 5.661125 10.934427 23 6 0 1.889665 5.153234 10.432869 24 6 0 2.180761 5.263841 9.070544 25 6 0 1.275258 5.874581 8.223254 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221019 9.172601 1.994430 28 6 0 1.316974 9.629085 0.693062 29 6 0 0.422668 10.534040 0.153056 30 6 0 -0.605852 11.000355 0.960017 31 6 0 -0.699048 10.542223 2.258827 32 1 0 4.029075 12.289093 4.964786 33 1 0 0.039477 12.822861 3.943767 34 1 0 0.993770 7.855466 5.327937 35 1 0 -2.085063 8.974375 4.124949 36 1 0 -2.727325 7.232075 8.981704 37 1 0 -1.126506 6.675027 10.482834 38 1 0 0.465381 5.580095 11.988531 39 1 0 3.109685 4.870402 8.684141 40 1 0 1.494090 5.955018 7.169074 41 1 0 1.937963 8.466335 2.381125 42 1 0 0.532954 10.865642 -0.868445 43 1 0 -1.330827 11.713259 0.596404 44 1 0 -0.907590 10.831380 5.208793 45 1 0 0.198777 9.920680 6.242960 46 1 0 -0.410924 6.452187 3.721430 47 1 0 -2.176947 6.517095 3.627397 48 1 0 -1.196983 7.386886 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848561 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647510 4.215518 4.784174 0.000000 5 N 5.382310 3.403397 5.619231 3.012414 0.000000 6 N 6.200855 4.667677 5.727421 3.114348 1.348655 7 N 7.487694 4.501045 5.766197 4.817853 2.185693 8 N 2.551119 5.225411 7.391481 2.794644 4.523119 9 N 9.328490 12.568870 13.216756 9.004157 10.429989 10 C 7.363558 5.129237 5.784020 4.237605 2.076915 11 C 6.297493 3.289568 5.639173 4.140365 1.342665 12 C 3.966728 2.904188 5.893054 2.414999 1.442322 13 C 3.993447 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753043 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242777 9.474710 4.991704 5.951242 18 C 2.538429 6.274702 8.761427 4.098535 5.466552 19 C 8.171747 11.458930 12.310120 7.975751 9.425701 20 C 3.975516 7.546836 9.489563 4.772257 6.241995 21 C 4.688368 8.631368 10.858384 6.109051 7.265603 22 C 6.059778 9.846208 11.670437 6.985915 8.199896 23 C 6.749154 10.108041 11.258223 6.768437 8.245682 24 C 6.283958 9.206171 9.946383 5.593793 7.362400 25 C 4.971845 7.897064 8.990177 4.460580 6.311570 26 C 5.203825 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603294 29 C 7.740384 3.611749 2.347312 4.930554 4.930346 30 C 6.833076 2.344152 3.602621 4.780941 4.369540 31 C 5.530506 1.355880 4.054957 3.669173 3.336038 32 H 8.282737 6.174896 6.167480 4.913653 3.115106 33 H 6.210114 2.658159 5.889412 4.680846 2.125935 34 H 4.140279 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442511 7.132032 10.548229 6.048760 6.850947 37 H 4.410667 8.648168 11.383395 6.625759 7.509999 38 H 6.753319 10.704444 12.722748 8.012556 9.057672 39 H 7.106751 9.643698 9.790057 5.760524 7.680879 40 H 4.914958 7.284192 7.969029 3.583830 5.777627 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764330 4.498188 2.587387 5.970213 5.890151 43 H 7.268921 2.557516 4.499190 5.745015 5.021920 44 H 3.696907 2.323568 6.410420 3.345464 2.051494 45 H 3.624475 3.890424 6.706644 2.569672 2.057496 46 H 4.224048 4.805363 5.409998 2.566732 5.213231 47 H 3.538559 4.577029 6.401582 3.903018 5.931652 48 H 4.648392 3.725026 4.678876 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805656 12.011518 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861369 0.000000 11 C 2.201430 1.318532 5.760399 11.720718 2.082834 12 C 2.440057 3.587216 3.289151 9.910646 3.467768 13 C 3.199078 4.419372 2.954252 9.961466 4.224324 14 C 4.643878 5.818384 2.463369 10.008404 5.715313 15 C 5.691602 6.888964 3.133192 10.287412 6.727059 16 C 4.971022 6.463244 1.301480 8.865702 6.188441 17 C 6.461759 8.097036 2.300805 7.744424 7.714524 18 C 5.739164 7.616705 1.376340 6.843816 7.043564 19 C 8.880916 11.094817 6.465149 1.159381 9.991057 20 C 6.218575 8.288063 2.455724 5.377841 7.513926 21 C 7.225922 9.252766 3.729503 4.819497 8.479148 22 C 7.968888 10.078048 4.867718 3.501293 9.177934 23 C 7.829004 10.035713 5.070850 2.586439 9.009762 24 C 6.910321 9.155405 4.228682 3.501696 8.107738 25 C 6.046750 8.245203 2.849258 4.820761 7.315548 26 C 3.623592 4.165871 4.410381 11.311539 4.260273 27 C 4.003124 4.542512 5.168120 11.526012 4.471464 28 C 4.966029 4.962064 6.510772 12.850485 5.126925 29 C 5.553742 5.069195 7.179011 13.910116 5.576043 30 C 5.283309 4.724746 6.658580 13.741113 5.402116 31 C 4.369135 4.260264 5.336462 12.503955 4.764625 32 H 2.094474 2.144663 6.881642 10.889345 1.077422 33 H 3.224400 2.146904 6.089142 12.468720 3.140440 34 H 3.495039 5.414610 1.963203 8.144248 4.741843 35 H 5.064005 5.867492 3.314918 10.914581 6.006617 36 H 7.349185 8.954212 3.340512 7.705569 8.580414 37 H 7.620855 9.509371 4.075697 5.620147 8.854071 38 H 8.837900 10.897282 5.825664 3.482906 10.014754 39 H 7.089021 9.347671 4.861877 3.484182 8.221015 40 H 5.505685 7.691256 2.492031 5.632210 6.768710 41 H 3.955894 4.916830 4.920315 10.751158 4.542617 42 H 6.465195 5.755095 8.247496 14.918043 6.342012 43 H 6.038549 5.194182 7.413557 14.630733 6.060860 44 H 3.283483 3.900034 3.763836 10.634475 4.106971 45 H 2.617367 4.195219 2.695276 8.931419 3.813705 46 H 5.622702 7.073841 2.924819 9.532005 6.710783 47 H 6.652376 7.841615 3.442815 10.485855 7.718582 48 H 5.881067 6.795665 4.132942 11.228253 6.762007 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054488 4.644411 4.772421 3.903910 4.683081 18 C 6.703017 4.263463 4.238715 3.656582 4.326142 19 C 10.730430 8.836419 8.881911 8.881637 9.192109 20 C 7.544257 5.242698 5.250234 4.912801 5.438269 21 C 8.530576 6.309416 6.508925 6.131034 6.725376 22 C 9.484767 7.380777 7.568031 7.321332 7.829566 23 C 9.563897 7.548908 7.585635 7.508455 7.869294 24 C 8.698721 6.687518 6.542271 6.558382 6.808797 25 C 7.652947 5.487330 5.288064 5.200208 5.508603 26 C 3.288784 2.527655 1.516856 2.516161 3.004353 27 C 4.020743 3.635617 2.525752 3.555135 3.568257 28 C 4.601419 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106091 4.334196 5.072474 5.081262 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564196 33 H 1.077247 2.824507 3.701132 4.708876 5.897310 34 H 4.702448 2.635687 1.919557 2.480673 3.010679 35 H 4.635089 2.753793 2.157521 1.089632 2.153933 36 H 7.919309 5.584684 5.822189 4.936930 5.688741 37 H 8.706258 6.488306 6.815137 6.306692 7.009522 38 H 10.310795 8.253309 8.534862 8.253694 8.805586 39 H 9.002518 7.132181 6.871169 7.025580 7.144469 40 H 7.110896 4.981090 4.553580 4.566514 4.737013 41 H 4.528540 3.894212 2.722211 3.780572 3.654791 42 H 5.437339 6.153092 5.413544 6.115784 6.037552 43 H 4.438191 5.042315 4.676273 5.095198 5.453680 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182667 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709261 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828303 7.188271 6.530940 10.535845 7.363989 28 C 6.071712 8.467167 7.875496 11.878827 8.740175 29 C 6.522820 8.911507 8.508114 12.900158 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047373 31 C 4.499867 6.781643 6.560178 11.427218 7.714893 32 H 7.058356 8.499351 7.730626 10.101942 8.036095 33 H 5.474572 7.183823 7.018306 11.441236 8.011365 34 H 2.471885 4.215842 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667712 3.397195 40 H 3.756133 4.032374 2.676903 4.580454 2.144324 41 H 4.848316 7.103296 6.269615 9.803104 6.921680 42 H 7.580029 9.971269 9.580133 13.922533 10.586927 43 H 6.474262 8.684000 8.601408 13.555839 9.809053 44 H 3.044833 4.662686 4.599770 9.536057 5.744253 45 H 2.631277 3.929382 3.454796 7.854756 4.314307 46 H 2.745179 4.782773 4.140801 8.473214 5.014657 47 H 2.699150 4.526646 4.395811 9.381809 5.560741 48 H 3.427842 5.713703 5.375103 10.150659 6.475181 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015677 9.054215 9.000452 7.886269 6.675569 27 C 8.707196 9.619739 9.370681 8.140694 7.048272 28 C 10.084170 11.001243 10.734294 9.485973 8.414383 29 C 10.820554 11.834400 11.695286 10.506544 9.357647 30 C 10.279458 11.387151 11.408390 10.317628 9.086625 31 C 8.923403 10.050460 10.127073 9.085929 7.826823 32 H 8.961987 9.525612 9.241076 8.344320 7.703706 33 H 8.978487 10.028900 10.215421 9.381243 8.253470 34 H 5.150191 6.028439 5.845085 4.704527 3.519375 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287241 9.088100 8.706869 7.420461 6.425484 42 H 11.895136 12.900328 12.735462 11.527313 10.398111 43 H 10.990087 12.148000 12.254042 11.213264 9.952421 44 H 6.707664 7.877597 8.207128 7.446377 6.198521 45 H 5.309637 6.355458 6.568332 5.797382 4.631554 46 H 6.363199 7.338809 7.212725 6.061519 4.841824 47 H 6.749455 7.894712 8.044371 7.084357 5.783809 48 H 7.780929 8.868502 8.852827 7.736646 6.467099 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140949 5.140108 5.716534 6.264114 6.259517 33 H 3.391212 4.303528 4.732789 4.444662 3.555382 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235027 8.256941 9.529092 9.938332 9.113070 37 H 8.325906 9.154330 10.513643 11.135359 10.472038 38 H 10.034671 10.647025 12.029428 12.830505 12.335107 39 H 8.102661 8.174852 9.471864 10.586608 10.537724 40 H 5.847110 6.099537 7.447742 8.446294 8.271491 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324400 47 H 3.996065 4.611342 5.522887 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720919 0.000000 33 H 2.930146 4.152623 0.000000 34 H 4.416303 5.385350 5.244199 0.000000 35 H 2.803854 7.005381 4.399699 3.489750 0.000000 36 H 7.763250 9.346550 8.018285 5.252159 5.199632 37 H 9.097923 9.409920 9.050678 5.697540 6.828509 38 H 10.983885 10.346185 10.833157 7.058329 8.936544 39 H 9.378734 8.349602 9.753918 4.965058 8.038298 40 H 7.068438 7.169765 7.725657 2.692917 5.585118 41 H 3.358287 5.065720 5.002541 3.154103 4.414042 42 H 3.376724 6.948068 5.218392 6.904250 5.946839 43 H 2.129348 6.938508 3.783357 6.532513 4.530010 44 H 2.971430 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705985 2.394658 3.255363 46 H 4.353230 7.438345 6.390444 2.554059 3.054014 47 H 4.500980 8.580167 6.691436 3.838818 2.508830 48 H 3.199624 7.596603 5.773589 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264137 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768317 4.285667 4.942264 2.466164 0.000000 41 H 8.176549 8.845193 10.139089 7.350625 5.424776 42 H 10.993529 12.213378 13.901202 11.568680 9.467826 43 H 9.609603 11.098064 13.062259 11.487137 9.183544 44 H 5.522798 6.718535 8.684808 7.984347 5.778380 45 H 4.826115 5.501561 7.205785 6.319656 4.273406 46 H 5.800381 6.802815 8.359031 6.286909 3.970201 47 H 5.429799 6.937246 8.818641 7.498715 5.131853 48 H 6.718277 8.072713 9.857309 7.990365 5.624811 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714973 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372014 6.437115 6.187963 4.651479 4.331314 47 H 4.720722 6.816599 6.074781 4.767089 4.906080 48 H 3.316140 5.104181 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972764827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574258693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000128 0.000005388 0.000002053 2 9 0.000002817 0.000004135 0.000001923 3 9 -0.000002531 -0.000002217 -0.000001193 4 8 -0.000001021 -0.000001242 -0.000000595 5 7 0.000004502 -0.000001104 0.000000116 6 7 0.000004383 -0.000003602 -0.000000769 7 7 0.000006968 -0.000002930 -0.000000132 8 7 -0.000001373 0.000001203 0.000000230 9 7 -0.000003523 -0.000007249 -0.000003164 10 6 0.000006001 -0.000004481 -0.000000949 11 6 0.000006223 -0.000000880 0.000000489 12 6 0.000003038 0.000000561 0.000000611 13 6 0.000000243 0.000000734 0.000000248 14 6 -0.000001063 0.000003076 0.000001027 15 6 -0.000003847 0.000003282 0.000000735 16 6 -0.000000924 0.000003036 0.000000995 17 6 -0.000000334 0.000003820 0.000001397 18 6 -0.000001082 0.000001579 0.000000486 19 6 -0.000003340 -0.000005608 -0.000002767 20 6 -0.000001603 -0.000000290 -0.000000297 21 6 -0.000000892 -0.000000132 -0.000000117 22 6 -0.000001279 -0.000001949 -0.000000947 23 6 -0.000002544 -0.000003939 -0.000001759 24 6 -0.000003344 -0.000004100 -0.000001833 25 6 -0.000002774 -0.000002312 -0.000001247 26 6 0.000000182 0.000000886 0.000000309 27 6 -0.000001224 -0.000000743 -0.000000375 28 6 -0.000001182 -0.000000664 -0.000000379 29 6 -0.000000027 0.000001112 0.000000388 30 6 0.000001322 0.000002712 0.000001259 31 6 0.000001460 0.000002525 0.000001166 32 1 0.000006310 -0.000006392 -0.000001586 33 1 0.000006587 0.000000863 0.000001222 34 1 -0.000001258 -0.000001139 -0.000000588 35 1 -0.000000080 0.000004553 0.000001721 36 1 0.000000075 0.000004562 0.000001744 37 1 0.000000081 0.000001404 0.000000536 38 1 -0.000000850 -0.000001744 -0.000000790 39 1 -0.000004302 -0.000005610 -0.000002703 40 1 -0.000003386 -0.000002424 -0.000001387 41 1 -0.000002152 -0.000002107 -0.000001088 42 1 -0.000000081 0.000001124 0.000000390 43 1 0.000002386 0.000004061 0.000001845 44 1 0.000003888 0.000002248 0.000001366 45 1 0.000002981 0.000000051 0.000000426 46 1 -0.000004799 0.000001707 0.000000014 47 1 -0.000004752 0.000004844 0.000001205 48 1 -0.000004007 0.000003392 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007249 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000030 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= -7.73D-12 DEPred=-2.12D-11 R= 3.65D-01 Trust test= 3.65D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.37595324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.372237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902454 8.102843 6.706410 2 9 0 -1.699261 11.030208 3.033337 3 9 0 2.320418 9.171557 -0.075000 4 8 0 1.177582 8.315581 4.491131 5 7 0 1.079853 11.286272 4.981154 6 7 0 2.365029 11.070253 5.328327 7 7 0 2.159990 13.023984 4.212443 8 7 0 -0.480230 7.326222 6.511742 9 7 0 3.576369 4.014642 12.029208 10 6 0 2.968616 12.139578 4.846919 11 6 0 0.978615 12.447410 4.314628 12 6 0 0.046906 10.313628 5.240533 13 6 0 0.063551 9.133595 4.239013 14 6 0 -1.257829 8.318819 4.395545 15 6 0 -1.261737 7.089073 3.486852 16 6 0 -1.427507 7.895015 5.824000 17 6 0 -2.170458 7.374813 8.072021 18 6 0 -0.877065 7.027918 7.795427 19 6 0 2.820372 4.524985 11.313539 20 6 0 0.069200 6.385526 8.712606 21 6 0 -0.208810 6.272103 10.078865 22 6 0 0.686794 5.661109 10.934427 23 6 0 1.889665 5.153251 10.432880 24 6 0 2.180777 5.263881 9.070560 25 6 0 1.275272 5.874612 8.223266 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221013 9.172596 1.994423 28 6 0 1.316967 9.629086 0.693058 29 6 0 0.422665 10.534052 0.153061 30 6 0 -0.605848 11.000370 0.960029 31 6 0 -0.699042 10.542231 2.258836 32 1 0 4.029093 12.289068 4.964729 33 1 0 0.039474 12.822872 3.943813 34 1 0 0.993770 7.855451 5.327929 35 1 0 -2.085062 8.974382 4.124953 36 1 0 -2.727339 7.232045 8.981692 37 1 0 -1.126540 6.674977 10.482823 38 1 0 0.465351 5.580060 11.988527 39 1 0 3.109714 4.870468 8.684164 40 1 0 1.494117 5.955067 7.169089 41 1 0 1.937953 8.466323 2.381111 42 1 0 0.532950 10.865659 -0.868439 43 1 0 -1.330819 11.713282 0.596423 44 1 0 -0.907573 10.831370 5.208808 45 1 0 0.198802 9.920663 6.242960 46 1 0 -0.410941 6.452184 3.721420 47 1 0 -2.176964 6.517105 3.627392 48 1 0 -1.196997 7.386894 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848567 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647517 4.215518 4.784174 0.000000 5 N 5.382332 3.403385 5.619227 3.012421 0.000000 6 N 6.200887 4.667658 5.727388 3.114345 1.348655 7 N 7.487712 4.501028 5.766203 4.817868 2.185693 8 N 2.551119 5.225404 7.391485 2.794644 4.523113 9 N 9.328490 12.568856 13.216771 9.004158 10.429970 10 C 7.363586 5.129216 5.783995 4.237611 2.076915 11 C 6.297506 3.289557 5.639192 4.140381 1.342665 12 C 3.966748 2.904186 5.893053 2.415000 1.442322 13 C 3.993455 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437288 3.822757 15 C 3.753031 3.991197 5.464006 2.909153 5.033136 16 C 1.731274 4.206077 7.104554 2.956332 4.300914 17 C 1.711941 6.242778 9.474714 4.991712 5.951260 18 C 2.538429 6.274698 8.761433 4.098539 5.466557 19 C 8.171747 11.458916 12.310134 7.975753 9.425684 20 C 3.975516 7.546829 9.489571 4.772261 6.241992 21 C 4.688367 8.631366 10.858398 6.109064 7.265618 22 C 6.059777 9.846203 11.670452 6.985926 8.199903 23 C 6.749154 10.108029 11.258236 6.768440 8.245669 24 C 6.283960 9.206154 9.946391 5.593786 7.362368 25 C 4.971847 7.897049 8.990183 4.460572 6.311540 26 C 5.203830 2.363852 3.615359 2.349414 2.870362 27 C 6.352179 3.613594 2.343332 2.640059 3.661709 28 C 7.502888 4.066654 1.343935 4.021204 4.603287 29 C 7.740386 3.611749 2.347312 4.930554 4.930336 30 C 6.833079 2.344152 3.602621 4.780941 4.369528 31 C 5.530511 1.355880 4.054957 3.669173 3.336028 32 H 8.282769 6.174871 6.167439 4.913656 3.115106 33 H 6.210117 2.658159 5.889454 4.680867 2.125936 34 H 4.140287 4.753593 5.716972 0.972490 3.449376 35 H 2.844579 2.359426 6.089888 3.348574 4.011808 36 H 2.442511 7.132034 10.548233 6.048768 6.850969 37 H 4.410665 8.648173 11.383412 6.625778 7.510032 38 H 6.753318 10.704442 12.722767 8.012571 9.057690 39 H 7.106752 9.643676 9.790062 5.760509 7.680831 40 H 4.914962 7.284172 7.969028 3.583808 5.777579 41 H 6.501528 4.497581 2.583818 2.247903 3.930480 42 H 8.764331 4.498189 2.587387 5.970213 5.890141 43 H 7.268924 2.557517 4.499190 5.745015 5.021907 44 H 3.696920 2.323571 6.410424 3.345464 2.051493 45 H 3.624506 3.890426 6.706641 2.569670 2.057497 46 H 4.224036 4.805365 5.410001 2.566730 5.213233 47 H 3.538539 4.577030 6.401583 3.903017 5.931651 48 H 4.648381 3.725029 4.678876 3.271168 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849096 6.687453 0.000000 9 N 9.805651 12.011502 7.606904 0.000000 10 C 1.318912 1.355953 6.150981 10.861364 0.000000 11 C 2.201429 1.318532 5.760391 11.720694 2.082834 12 C 2.440058 3.587216 3.289140 9.910623 3.467768 13 C 3.199069 4.419376 2.954249 9.961461 4.224321 14 C 4.643874 5.818384 2.463371 10.008407 5.715311 15 C 5.691595 6.888967 3.133201 10.287431 6.727055 16 C 4.971031 6.463247 1.301480 8.865703 6.188448 17 C 6.461793 8.097052 2.300805 7.744424 7.714554 18 C 5.739183 7.616711 1.376340 6.843816 7.043581 19 C 8.880914 11.094803 6.465150 1.159381 9.991055 20 C 6.218588 8.288063 2.455725 5.377842 7.513938 21 C 7.225960 9.252784 3.729505 4.819497 8.479184 22 C 7.968919 10.078060 4.867719 3.501292 9.177964 23 C 7.829006 10.035704 5.070851 2.586439 9.009765 24 C 6.910297 9.155377 4.228683 3.501696 8.107715 25 C 6.046728 8.245177 2.849258 4.820761 7.315527 26 C 3.623569 4.165871 4.410380 11.311538 4.260257 27 C 4.003097 4.542519 5.168123 11.526019 4.471446 28 C 4.965996 4.962065 6.510774 12.850494 5.126898 29 C 5.553708 5.069186 7.179012 13.910120 5.576010 30 C 5.283277 4.724730 6.658578 13.741109 5.402083 31 C 4.369109 4.260252 5.336459 12.503949 4.764600 32 H 2.094475 2.144663 6.881648 10.889351 1.077422 33 H 3.224400 2.146904 6.089130 12.468687 3.140440 34 H 3.495039 5.414620 1.963204 8.144248 4.741849 35 H 5.063999 5.867487 3.314917 10.914581 6.006610 36 H 7.349226 8.954232 3.340512 7.705568 8.580450 37 H 7.620914 9.509408 4.075699 5.620146 8.854128 38 H 8.837944 10.897306 5.825665 3.482905 10.014798 39 H 7.088972 9.347625 4.861877 3.484182 8.220968 40 H 5.505635 7.691211 2.492030 5.632209 6.768663 41 H 3.955872 4.916844 4.920320 10.751169 4.542607 42 H 6.465159 5.755084 8.247498 14.918048 6.341976 43 H 6.038518 5.194160 7.413555 14.630726 6.060825 44 H 3.283485 3.900031 3.763817 10.634443 4.106971 45 H 2.617374 4.195218 2.695265 8.931389 3.813710 46 H 5.622696 7.073849 2.924831 9.532030 6.710783 47 H 6.652371 7.841616 3.442827 10.485880 7.718578 48 H 5.881053 6.795666 4.132949 11.228273 6.761996 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438667 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866529 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503900 1.499627 2.477757 17 C 7.054496 4.644423 4.772427 3.903910 4.683076 18 C 6.703015 4.263461 4.238716 3.656583 4.326145 19 C 10.730408 8.836397 8.881907 8.881640 9.192127 20 C 7.544249 5.242688 5.250233 4.912803 5.438278 21 C 8.530582 6.309420 6.508931 6.131037 6.725380 22 C 9.484766 7.380774 7.568035 7.321335 7.829574 23 C 9.563879 7.548889 7.585632 7.508458 7.869310 24 C 8.698688 6.687485 6.542260 6.558385 6.808819 25 C 7.652917 5.487298 5.288053 5.200210 5.508624 26 C 3.288795 2.527654 1.516856 2.516161 3.004354 27 C 4.020760 3.635617 2.525752 3.555135 3.568257 28 C 4.601435 4.770868 3.793463 4.696252 4.572381 29 C 4.613964 5.106090 4.334195 5.072474 5.081265 30 C 3.982183 4.384110 3.832060 4.406651 4.702475 31 C 3.266577 3.082080 2.546941 3.133900 3.707957 32 H 3.122998 4.453790 5.119491 6.636143 7.564188 33 H 1.077247 2.824507 3.701147 4.708880 5.897322 34 H 4.702456 2.635683 1.919556 2.480674 3.010683 35 H 4.635086 2.753795 2.157521 1.089632 2.153933 36 H 7.919319 5.584699 5.822195 4.936930 5.688734 37 H 8.706280 6.488326 6.815151 6.306695 7.009520 38 H 10.310803 8.253313 8.534870 8.253697 8.805591 39 H 9.002471 7.132137 6.871152 7.025582 7.144498 40 H 7.110852 4.981044 4.553559 4.566516 4.737042 41 H 4.528562 3.894212 2.722211 3.780572 3.654791 42 H 5.437347 6.153090 5.413544 6.115785 6.037555 43 H 4.438185 5.042313 4.676272 5.095198 5.453683 44 H 2.639858 1.086321 2.183123 2.664018 4.134652 45 H 3.272770 1.087361 2.157214 2.846159 4.212743 46 H 6.182677 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686301 3.498573 2.163572 1.088366 48 H 5.818018 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586466 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015204 2.496380 3.708475 1.398864 22 C 5.964652 4.392497 3.763927 2.446765 2.417166 23 C 6.305765 5.195535 4.257386 1.427058 2.791404 24 C 5.521117 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479056 3.709261 1.398247 26 C 3.835226 6.192052 5.723104 10.259293 6.735351 27 C 4.828305 7.188275 6.530944 10.535851 7.363994 28 C 6.071713 8.467170 7.875500 11.878834 8.740180 29 C 6.522821 8.911510 8.508116 12.900162 9.518457 30 C 5.828942 8.134686 7.910538 12.683248 9.047371 31 C 4.499867 6.781646 6.560177 11.427212 7.714890 32 H 7.058365 8.499388 7.730649 10.101950 8.036115 33 H 5.474569 7.183818 7.018295 11.441205 8.011347 34 H 2.471888 4.215850 3.205212 7.089148 3.804149 35 H 2.117586 4.259725 4.326703 9.774261 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825320 2.718732 2.721930 4.570631 2.155747 38 H 6.851520 5.050509 4.634701 2.667380 3.396670 39 H 6.157500 5.875940 4.619400 2.667713 3.397195 40 H 3.756135 4.032378 2.676904 4.580454 2.144324 41 H 4.848318 7.103301 6.269622 9.803116 6.921689 42 H 7.580030 9.971271 9.580135 13.922538 10.586930 43 H 6.474262 8.684001 8.601406 13.555833 9.809050 44 H 3.044827 4.662687 4.599758 9.536027 5.744233 45 H 2.631284 3.929403 3.454796 7.854728 4.314295 46 H 2.745179 4.782768 4.140806 8.473238 5.014670 47 H 2.699150 4.526636 4.395815 9.381832 5.560752 48 H 3.427842 5.713698 5.375106 10.150677 6.475190 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015684 9.054220 9.000451 7.886262 6.675562 27 C 8.707207 9.619751 9.370687 8.140695 7.048271 28 C 10.084181 11.001255 10.734301 9.485975 8.414383 29 C 10.820562 11.834407 11.695289 10.506543 9.357645 30 C 10.279462 11.387153 11.408387 10.317621 9.086618 31 C 8.923406 10.050461 10.127068 9.085918 7.826813 32 H 8.962035 9.525655 9.241088 8.344301 7.703690 33 H 8.978479 10.028886 10.215394 9.381207 8.253437 34 H 5.150203 6.028449 5.845087 4.704520 3.519367 35 H 6.802331 8.064111 8.377913 7.511606 6.139754 36 H 2.910029 4.235248 5.267263 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140145 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136547 1.079655 41 H 8.287256 9.088115 8.706880 7.420466 6.425487 42 H 11.895144 12.900336 12.735466 11.527313 10.398110 43 H 10.990089 12.148000 12.254037 11.213255 9.952412 44 H 6.707656 7.877583 8.207101 7.446339 6.198485 45 H 5.309643 6.355454 6.568308 5.797341 4.631514 46 H 6.363206 7.338821 7.212746 6.061548 4.841851 47 H 6.749457 7.894720 8.044392 7.084388 5.783839 48 H 7.780934 8.868511 8.852844 7.736668 6.467118 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140926 5.140080 5.716494 6.264068 6.259476 33 H 3.391239 4.303564 4.732828 4.444698 3.555407 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876509 4.949464 4.038496 36 H 7.235032 8.256945 9.529096 9.938335 9.113072 37 H 8.325919 9.154346 10.513657 11.135371 10.472047 38 H 10.034680 10.647039 12.029442 12.830515 12.335112 39 H 8.102649 8.174848 9.471862 10.586602 10.537712 40 H 5.847095 6.099528 7.447737 8.446287 8.271479 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196984 5.175525 5.236269 4.262831 45 H 3.443815 4.433349 5.668926 6.124805 5.451843 46 H 3.360046 3.611985 4.716922 5.485411 5.324403 47 H 3.996065 4.611342 5.522889 5.913114 5.448202 48 H 2.664160 3.039033 3.795497 4.215041 3.950004 31 32 33 34 35 31 C 0.000000 32 H 5.720888 0.000000 33 H 2.930167 4.152622 0.000000 34 H 4.416303 5.385356 5.244209 0.000000 35 H 2.803854 7.005373 4.399698 3.489751 0.000000 36 H 7.763253 9.346595 8.018280 5.252168 5.199631 37 H 9.097932 9.409991 9.050682 5.697558 6.828509 38 H 10.983890 10.346245 10.833148 7.058342 8.936544 39 H 9.378719 8.349556 9.753872 4.965044 8.038297 40 H 7.068423 7.169719 7.725615 2.692894 5.585118 41 H 3.358287 5.065701 5.002577 3.154105 4.414041 42 H 3.376724 6.948018 5.218427 6.904251 5.946838 43 H 2.129348 6.938464 3.783374 6.532513 4.530009 44 H 2.971434 5.153167 2.542280 3.533467 2.451454 45 H 4.131067 4.681276 3.705978 2.394651 3.255370 46 H 4.353233 7.438342 6.390461 2.554064 3.054014 47 H 4.500982 8.580162 6.691444 3.838822 2.508829 48 H 3.199627 7.596587 5.773608 3.653536 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264129 0.000000 38 H 4.686511 2.449510 0.000000 39 H 6.303710 4.943407 4.291269 0.000000 40 H 4.768322 4.285667 4.942264 2.466164 0.000000 41 H 8.176555 8.845212 10.139108 7.350624 5.424770 42 H 10.993531 12.213390 13.901212 11.568676 9.467820 43 H 9.609604 11.098070 13.062261 11.487124 9.183531 44 H 5.522802 6.718541 8.684801 7.984300 5.778334 45 H 4.826139 5.501586 7.205791 6.319601 4.273348 46 H 5.800374 6.802815 8.359040 6.286945 3.970238 47 H 5.429786 6.937237 8.818643 7.498755 5.131895 48 H 6.718270 8.072712 9.857315 7.990392 5.624838 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656859 6.245736 4.714977 0.000000 45 H 4.478127 7.181690 6.118546 1.767179 0.000000 46 H 3.372015 6.437119 6.187967 4.651476 4.331316 47 H 4.720721 6.816602 6.074783 4.767087 4.906085 48 H 3.316138 5.104184 4.705447 4.427653 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974101309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575595147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000008 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2385 616. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000098 0.000005406 0.000002057 2 9 0.000002772 0.000004132 0.000001968 3 9 -0.000002576 -0.000002198 -0.000001138 4 8 -0.000000974 -0.000001271 -0.000000574 5 7 0.000004433 -0.000001372 0.000000318 6 7 0.000004341 -0.000003490 -0.000000829 7 7 0.000007259 -0.000002889 -0.000000197 8 7 -0.000001405 0.000001147 0.000000275 9 7 -0.000003566 -0.000007234 -0.000003229 10 6 0.000005942 -0.000004437 -0.000000862 11 6 0.000006133 -0.000000974 0.000000374 12 6 0.000003043 0.000000641 0.000000611 13 6 0.000000249 0.000000870 0.000000385 14 6 -0.000001038 0.000003050 0.000001003 15 6 -0.000003847 0.000003234 0.000000709 16 6 -0.000000918 0.000003043 0.000001043 17 6 -0.000000210 0.000003833 0.000001439 18 6 -0.000001103 0.000001565 0.000000452 19 6 -0.000002976 -0.000005855 -0.000002393 20 6 -0.000001604 -0.000000277 -0.000000355 21 6 -0.000000881 -0.000000098 -0.000000185 22 6 -0.000001538 -0.000001812 -0.000000830 23 6 -0.000002681 -0.000003854 -0.000001839 24 6 -0.000003346 -0.000004065 -0.000002202 25 6 -0.000002868 -0.000002287 -0.000001251 26 6 0.000000148 0.000000846 0.000000376 27 6 -0.000001154 -0.000000757 -0.000000462 28 6 -0.000001246 -0.000000569 -0.000000513 29 6 0.000000024 0.000001037 0.000000455 30 6 0.000001374 0.000002680 0.000001201 31 6 0.000001469 0.000002549 0.000001108 32 1 0.000006274 -0.000006391 -0.000001568 33 1 0.000006521 0.000000905 0.000001154 34 1 -0.000001270 -0.000001118 -0.000000630 35 1 -0.000000090 0.000004565 0.000001709 36 1 0.000000079 0.000004564 0.000001733 37 1 0.000000105 0.000001426 0.000000544 38 1 -0.000000814 -0.000001742 -0.000000762 39 1 -0.000004262 -0.000005666 -0.000002690 40 1 -0.000003395 -0.000002455 -0.000001350 41 1 -0.000002133 -0.000002115 -0.000001057 42 1 -0.000000087 0.000001110 0.000000432 43 1 0.000002368 0.000004063 0.000001844 44 1 0.000003933 0.000002242 0.000001385 45 1 0.000002977 0.000000044 0.000000358 46 1 -0.000004810 0.000001723 0.000000013 47 1 -0.000004747 0.000004860 0.000001212 48 1 -0.000004003 0.000003391 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007259 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000049 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 2.73D-12 DEPred=-7.37D-12 R=-3.70D-01 Trust test=-3.70D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.02765870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.442581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102892 6.706430 2 9 0 -1.699287 11.030185 3.033304 3 9 0 2.320446 9.171559 -0.074978 4 8 0 1.177587 8.315621 4.491154 5 7 0 1.079823 11.286297 4.981164 6 7 0 2.364982 11.070301 5.328413 7 7 0 2.159987 13.023989 4.212445 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576363 4.014571 12.029167 10 6 0 2.968586 12.139615 4.846998 11 6 0 0.978611 12.447409 4.314588 12 6 0 0.046871 10.313655 5.240526 13 6 0 0.063545 9.133613 4.239017 14 6 0 -1.257824 8.318817 4.395546 15 6 0 -1.261707 7.089064 3.486863 16 6 0 -1.427503 7.895024 5.824003 17 6 0 -2.170436 7.374860 8.072040 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820369 4.524930 11.313507 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208769 6.272155 10.078873 22 6 0 0.686832 5.661143 10.934425 23 6 0 1.889665 5.153216 10.432857 24 6 0 2.180744 5.263797 9.070526 25 6 0 1.275242 5.874546 8.223241 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221025 9.172607 1.994436 28 6 0 1.316981 9.629082 0.693066 29 6 0 0.422669 10.534026 0.153051 30 6 0 -0.605858 11.000338 0.960004 31 6 0 -0.699055 10.542213 2.258817 32 1 0 4.029055 12.289118 4.964860 33 1 0 0.039486 12.822848 3.943710 34 1 0 0.993770 7.855482 5.327946 35 1 0 -2.085065 8.974366 4.124943 36 1 0 -2.727310 7.232109 8.981718 37 1 0 -1.126469 6.675083 10.482845 38 1 0 0.465415 5.580133 11.988534 39 1 0 3.109652 4.870330 8.684115 40 1 0 1.494059 5.954964 7.169056 41 1 0 1.937973 8.466350 2.381139 42 1 0 0.532957 10.865623 -0.868453 43 1 0 -1.330838 11.713233 0.596384 44 1 0 -0.907609 10.831393 5.208775 45 1 0 0.198747 9.920698 6.242959 46 1 0 -0.410903 6.452190 3.721443 47 1 0 -2.176926 6.517083 3.627402 48 1 0 -1.196965 7.386876 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848553 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382285 3.403411 5.619238 3.012405 0.000000 6 N 6.200817 4.667700 5.727464 3.114350 1.348655 7 N 7.487674 4.501069 5.766191 4.817833 2.185693 8 N 2.551119 5.225418 7.391475 2.794644 4.523124 9 N 9.328490 12.568885 13.216738 9.004154 10.430007 10 C 7.363525 5.129265 5.784055 4.237597 2.076915 11 C 6.297480 3.289583 5.639149 4.140343 1.342665 12 C 3.966705 2.904189 5.893055 2.414998 1.442322 13 C 3.993438 2.856275 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789367 2.437290 3.822758 15 C 3.753058 3.991194 5.464002 2.909157 5.033136 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242775 9.474706 4.991696 5.951221 18 C 2.538429 6.274706 8.761421 4.098530 5.466546 19 C 8.171747 11.458944 12.310104 7.975748 9.425717 20 C 3.975516 7.546844 9.489553 4.772252 6.241997 21 C 4.688369 8.631370 10.858368 6.109037 7.265585 22 C 6.059778 9.846212 11.670419 6.985903 8.199885 23 C 6.749153 10.108053 11.258208 6.768434 8.245695 24 C 6.283957 9.206189 9.946374 5.593800 7.362433 25 C 4.971843 7.897081 8.990172 4.460589 6.311600 26 C 5.203819 2.363852 3.615359 2.349413 2.870374 27 C 6.352172 3.613595 2.343332 2.640059 3.661716 28 C 7.502884 4.066654 1.343935 4.021204 4.603302 29 C 7.740382 3.611749 2.347312 4.930554 4.930359 30 C 6.833071 2.344152 3.602620 4.780941 4.369556 31 C 5.530500 1.355880 4.054957 3.669173 3.336052 32 H 8.282699 6.174927 6.167534 4.913649 3.115106 33 H 6.210113 2.658160 5.889358 4.680819 2.125935 34 H 4.140270 4.753596 5.716967 0.972490 3.449370 35 H 2.844580 2.359426 6.089889 3.348575 4.011815 36 H 2.442512 7.132029 10.548225 6.048750 6.850922 37 H 4.410669 8.648162 11.383376 6.625738 7.509961 38 H 6.753321 10.704445 12.722728 8.012539 9.057650 39 H 7.106748 9.643722 9.790052 5.760540 7.680929 40 H 4.914955 7.284215 7.969029 3.583855 5.777679 41 H 6.501522 4.497581 2.583819 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890165 43 H 7.268916 2.557516 4.499190 5.745015 5.021938 44 H 3.696893 2.323564 6.410416 3.345464 2.051494 45 H 3.624438 3.890422 6.706649 2.569674 2.057494 46 H 4.224061 4.805362 5.409995 2.566735 5.213228 47 H 3.538582 4.577028 6.401580 3.903020 5.931652 48 H 4.648406 3.725024 4.678873 3.271174 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849088 6.687458 0.000000 9 N 9.805655 12.011531 7.606902 0.000000 10 C 1.318912 1.355953 6.150974 10.861366 0.000000 11 C 2.201429 1.318532 5.760407 11.720742 2.082834 12 C 2.440057 3.587216 3.289164 9.910672 3.467767 13 C 3.199088 4.419367 2.954256 9.961471 4.224329 14 C 4.643882 5.818385 2.463368 10.008400 5.715317 15 C 5.691611 6.888961 3.133181 10.287389 6.727065 16 C 4.971010 6.463241 1.301480 8.865701 6.188432 17 C 6.461717 8.097017 2.300805 7.744424 7.714488 18 C 5.739139 7.616698 1.376340 6.843815 7.043542 19 C 8.880912 11.094827 6.465147 1.159381 9.991052 20 C 6.218555 8.288061 2.455724 5.377841 7.513908 21 C 7.225875 9.252742 3.729502 4.819498 8.479102 22 C 7.968849 10.078031 4.867716 3.501293 9.177895 23 C 7.828996 10.035720 5.070848 2.586439 9.009753 24 C 6.910343 9.155433 4.228681 3.501696 8.107758 25 C 6.046771 8.245228 2.849257 4.820761 7.315566 26 C 3.623621 4.165872 4.410382 11.311540 4.260296 27 C 4.003159 4.542505 5.168118 11.526004 4.471489 28 C 4.966071 4.962064 6.510768 12.850476 5.126961 29 C 5.553787 5.069208 7.179010 13.910112 5.576088 30 C 5.283349 4.724767 6.658581 13.741116 5.402159 31 C 4.369168 4.260281 5.336465 12.503961 4.764658 32 H 2.094474 2.144663 6.881632 10.889329 1.077422 33 H 3.224400 2.146904 6.089156 12.468755 3.140440 34 H 3.495037 5.414597 1.963201 8.144246 4.741835 35 H 5.064011 5.867501 3.314919 10.914582 6.006626 36 H 7.349135 8.954189 3.340512 7.705569 8.580369 37 H 7.620784 9.509327 4.075695 5.620148 8.854002 38 H 8.837845 10.897253 5.825662 3.482906 10.014699 39 H 7.089070 9.347719 4.861876 3.484181 8.221062 40 H 5.505738 7.691302 2.492031 5.632210 6.768758 41 H 3.955923 4.916812 4.920311 10.751144 4.542631 42 H 6.465242 5.755110 8.247494 14.918037 6.342060 43 H 6.038589 5.194212 7.413560 14.630740 6.060905 44 H 3.283480 3.900037 3.763857 10.634510 4.106971 45 H 2.617357 4.195219 2.695288 8.931452 3.813700 46 H 5.622708 7.073831 2.924805 9.531975 6.710783 47 H 6.652381 7.841615 3.442801 10.485826 7.718586 48 H 5.881084 6.795664 4.132932 11.228229 6.762020 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438648 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866516 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054480 4.644398 4.772414 3.903911 4.683088 18 C 6.703020 4.263466 4.238714 3.656581 4.326137 19 C 10.730452 8.836443 8.881916 8.881633 9.192087 20 C 7.544267 5.242709 5.250235 4.912799 5.438257 21 C 8.530570 6.309412 6.508917 6.131031 6.725370 22 C 9.484766 7.380780 7.568026 7.321329 7.829556 23 C 9.563916 7.548929 7.585639 7.508452 7.869275 24 C 8.698756 6.687554 6.542284 6.558379 6.808770 25 C 7.652979 5.487365 5.288077 5.200205 5.508579 26 C 3.288771 2.527655 1.516856 2.516160 3.004352 27 C 4.020720 3.635618 2.525752 3.555134 3.568255 28 C 4.601400 4.770871 3.793463 4.696251 4.572377 29 C 4.613946 5.106093 4.334196 5.072473 5.081259 30 C 3.982183 4.384113 3.832061 4.406650 4.702469 31 C 3.266578 3.082083 2.546941 3.133899 3.707953 32 H 3.122998 4.453789 5.119505 6.636151 7.564205 33 H 1.077247 2.824506 3.701113 4.708871 5.897295 34 H 4.702437 2.635692 1.919558 2.480670 3.010674 35 H 4.635095 2.753792 2.157521 1.089632 2.153933 36 H 7.919299 5.584668 5.822181 4.936931 5.688750 37 H 8.706234 6.488285 6.815122 6.306689 7.009524 38 H 10.310785 8.253304 8.534853 8.253691 8.805579 39 H 9.002567 7.132230 6.871189 7.025577 7.144437 40 H 7.110944 4.981141 4.553604 4.566511 4.736979 41 H 4.528513 3.894212 2.722211 3.780572 3.654791 42 H 5.437331 6.153094 5.413544 6.115783 6.037548 43 H 4.438199 5.042317 4.676273 5.095196 5.453677 44 H 2.639868 1.086321 2.183123 2.664025 4.134657 45 H 3.272777 1.087361 2.157212 2.846148 4.212735 46 H 6.182654 4.174695 2.771824 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818002 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828302 7.188266 6.530935 10.535837 7.363983 28 C 6.071710 8.467163 7.875492 11.878817 8.740169 29 C 6.522819 8.911504 8.508111 12.900154 9.518451 30 C 5.828941 8.134681 7.910538 12.683254 9.047373 31 C 4.499867 6.781640 6.560179 11.427224 7.714896 32 H 7.058344 8.499305 7.730595 10.101923 8.036066 33 H 5.474578 7.183831 7.018321 11.441270 8.011387 34 H 2.471881 4.215833 3.205200 7.089145 3.804140 35 H 2.117586 4.259728 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848314 7.103290 6.269608 9.803091 6.921671 42 H 7.580028 9.971267 9.580130 13.922527 10.586923 43 H 6.474262 8.683999 8.601409 13.555845 9.809056 44 H 3.044841 4.662685 4.599785 9.536091 5.744275 45 H 2.631267 3.929358 3.454794 7.854786 4.314320 46 H 2.745178 4.782778 4.140793 8.473186 5.014641 47 H 2.699150 4.526657 4.395806 9.381782 5.560727 48 H 3.427843 5.713709 5.375098 10.150637 6.475170 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015669 9.054208 9.000452 7.886277 6.675577 27 C 8.707183 9.619727 9.370674 8.140694 7.048273 28 C 10.084158 11.001231 10.734285 9.485970 8.414382 29 C 10.820546 11.834391 11.695282 10.506546 9.357650 30 C 10.279453 11.387147 11.408392 10.317636 9.086632 31 C 8.923399 10.050458 10.127077 9.085940 7.826833 32 H 8.961927 9.525556 9.241054 8.344332 7.703717 33 H 8.978498 10.028917 10.215451 9.381283 8.253507 34 H 5.150178 6.028428 5.845082 4.704534 3.519385 35 H 6.802332 8.064113 8.377914 7.511607 6.139755 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088083 8.706857 7.420456 6.425481 42 H 11.895127 12.900319 12.735457 11.527313 10.398112 43 H 10.990085 12.148000 12.254047 11.213274 9.952430 44 H 6.707674 7.877614 8.207160 7.446420 6.198562 45 H 5.309630 6.355462 6.568359 5.797428 4.631599 46 H 6.363190 7.338794 7.212699 6.061485 4.841792 47 H 6.749452 7.894703 8.044347 7.084321 5.783775 48 H 7.780923 8.868491 8.852808 7.736621 6.467075 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140979 5.140145 5.716586 6.264174 6.259572 33 H 3.391178 4.303482 4.732739 4.444618 3.555349 34 H 3.181806 3.591483 4.973151 5.854938 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038496 36 H 7.235022 8.256935 9.529088 9.938329 9.113067 37 H 8.325891 9.154312 10.513626 11.135346 10.472028 38 H 10.034661 10.647009 12.029412 12.830493 12.335101 39 H 8.102675 8.174857 9.471866 10.586613 10.537736 40 H 5.847126 6.099546 7.447748 8.446302 8.271504 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451845 46 H 3.360043 3.611981 4.716915 5.485403 5.324396 47 H 3.996064 4.611340 5.522885 5.913108 5.448197 48 H 2.664158 3.039032 3.795493 4.215034 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720959 0.000000 33 H 2.930120 4.152623 0.000000 34 H 4.416303 5.385342 5.244186 0.000000 35 H 2.803854 7.005391 4.399702 3.489748 0.000000 36 H 7.763247 9.346494 8.018294 5.252150 5.199634 37 H 9.097913 9.409834 9.050677 5.697520 6.828509 38 H 10.983880 10.346110 10.833168 7.058315 8.936545 39 H 9.378750 8.349645 9.753968 4.965074 8.038298 40 H 7.068455 7.169811 7.725702 2.692944 5.585118 41 H 3.358287 5.065747 5.002494 3.154100 4.414042 42 H 3.376724 6.948135 5.218348 6.904249 5.946839 43 H 2.129348 6.938565 3.783335 6.532513 4.530009 44 H 2.971426 5.153165 2.542296 3.533481 2.451458 45 H 4.131067 4.681262 3.705993 2.394666 3.255355 46 H 4.353228 7.438349 6.390425 2.554053 3.054014 47 H 4.500978 8.580174 6.691428 3.838812 2.508830 48 H 3.199621 7.596622 5.773568 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845173 10.139068 7.350625 5.424783 42 H 10.993526 12.213365 13.901189 11.568683 9.467832 43 H 9.609601 11.098056 13.062256 11.487152 9.183558 44 H 5.522794 6.718529 8.684818 7.984399 5.778432 45 H 4.826087 5.501531 7.205779 6.319717 4.273469 46 H 5.800388 6.802814 8.359020 6.286867 3.970158 47 H 5.429814 6.937256 8.818638 7.498669 5.131805 48 H 6.718286 8.072714 9.857302 7.990333 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245726 4.714967 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372013 6.437111 6.187960 4.651482 4.331312 47 H 4.720721 6.816596 6.074777 4.767093 4.906074 48 H 3.316141 5.104177 4.705438 4.427654 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971656436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573150344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000018 0.000021 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2219. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2219. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2414 2146. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000108 0.000005423 0.000002035 2 9 0.000002840 0.000004160 0.000001862 3 9 -0.000002469 -0.000002239 -0.000001238 4 8 -0.000001107 -0.000001246 -0.000000647 5 7 0.000004844 -0.000001045 -0.000000121 6 7 0.000004272 -0.000003499 -0.000000647 7 7 0.000006975 -0.000002842 -0.000000211 8 7 -0.000001452 0.000001260 0.000000229 9 7 -0.000003623 -0.000007195 -0.000003221 10 6 0.000006039 -0.000004696 -0.000000948 11 6 0.000005991 -0.000000871 0.000000764 12 6 0.000003022 0.000000495 0.000000590 13 6 0.000000293 0.000000664 0.000000208 14 6 -0.000001138 0.000003038 0.000001052 15 6 -0.000003826 0.000003311 0.000000755 16 6 -0.000000780 0.000002970 0.000000989 17 6 -0.000000372 0.000003750 0.000001352 18 6 -0.000001023 0.000001619 0.000000512 19 6 -0.000003072 -0.000005748 -0.000002589 20 6 -0.000001583 -0.000000300 -0.000000285 21 6 -0.000000896 -0.000000120 -0.000000177 22 6 -0.000001355 -0.000001921 -0.000000940 23 6 -0.000002665 -0.000003879 -0.000001860 24 6 -0.000003291 -0.000004105 -0.000001886 25 6 -0.000002831 -0.000002282 -0.000001232 26 6 0.000000201 0.000000910 0.000000318 27 6 -0.000001215 -0.000000731 -0.000000374 28 6 -0.000001221 -0.000000687 -0.000000217 29 6 -0.000000020 0.000001138 0.000000322 30 6 0.000001331 0.000002722 0.000001228 31 6 0.000001417 0.000002522 0.000001260 32 1 0.000006342 -0.000006362 -0.000001612 33 1 0.000006590 0.000000843 0.000001213 34 1 -0.000001236 -0.000001141 -0.000000553 35 1 -0.000000098 0.000004557 0.000001730 36 1 0.000000059 0.000004588 0.000001747 37 1 0.000000084 0.000001383 0.000000548 38 1 -0.000000843 -0.000001754 -0.000000756 39 1 -0.000004289 -0.000005618 -0.000002693 40 1 -0.000003368 -0.000002427 -0.000001376 41 1 -0.000002163 -0.000002100 -0.000001124 42 1 -0.000000097 0.000001131 0.000000382 43 1 0.000002384 0.000004058 0.000001843 44 1 0.000003853 0.000002225 0.000001335 45 1 0.000002972 0.000000106 0.000000456 46 1 -0.000004801 0.000001706 0.000000017 47 1 -0.000004757 0.000004826 0.000001193 48 1 -0.000004024 0.000003401 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007195 RMS 0.000002681 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 0.000000047 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= 3.96D-11 DEPred=-3.44D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.61563936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51397 0.48603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 0.00000 2.05481 R21 2.94846 0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 -0.00000 0.00000 -0.00000 2.64316 R38 2.04120 0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 -0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 -0.00000 0.00000 -0.00000 1.56205 A2 1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 0.00000 -0.00000 2.21683 A15 1.97148 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 -0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 -0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 -0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 0.00000 2.24828 A45 1.98931 -0.00000 -0.00000 0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 -0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.305816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902444 8.102869 6.706420 2 9 0 -1.699274 11.030196 3.033320 3 9 0 2.320434 9.171559 -0.074988 4 8 0 1.177584 8.315601 4.491143 5 7 0 1.079837 11.286285 4.981159 6 7 0 2.365004 11.070278 5.328371 7 7 0 2.159986 13.023988 4.212446 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576366 4.014605 12.029187 10 6 0 2.968599 12.139598 4.846960 11 6 0 0.978611 12.447410 4.314609 12 6 0 0.046888 10.313641 5.240529 13 6 0 0.063548 9.133604 4.239015 14 6 0 -1.257826 8.318817 4.395545 15 6 0 -1.261721 7.089068 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170446 7.374838 8.072031 18 6 0 -0.877060 7.027927 7.795430 19 6 0 2.820370 4.524957 11.313522 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208787 6.272132 10.078869 22 6 0 0.686815 5.661130 10.934427 23 6 0 1.889665 5.153233 10.432868 24 6 0 2.180759 5.263835 9.070541 25 6 0 1.275255 5.874575 8.223252 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221020 9.172602 1.994430 28 6 0 1.316975 9.629085 0.693062 29 6 0 0.422668 10.534039 0.153056 30 6 0 -0.605852 11.000354 0.960016 31 6 0 -0.699049 10.542222 2.258826 32 1 0 4.029072 12.289094 4.964795 33 1 0 0.039478 12.822860 3.943763 34 1 0 0.993770 7.855467 5.327938 35 1 0 -2.085064 8.974373 4.124948 36 1 0 -2.727324 7.232079 8.981705 37 1 0 -1.126500 6.675037 10.482835 38 1 0 0.465387 5.580103 11.988531 39 1 0 3.109680 4.870392 8.684138 40 1 0 1.494085 5.955009 7.169071 41 1 0 1.937964 8.466337 2.381126 42 1 0 0.532955 10.865641 -0.868446 43 1 0 -1.330829 11.713257 0.596402 44 1 0 -0.907592 10.831381 5.208791 45 1 0 0.198773 9.920681 6.242959 46 1 0 -0.410921 6.452187 3.721432 47 1 0 -2.176945 6.517093 3.627396 48 1 0 -1.196980 7.386884 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848559 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647509 4.215518 4.784174 0.000000 5 N 5.382306 3.403399 5.619232 3.012413 0.000000 6 N 6.200851 4.667679 5.727426 3.114348 1.348655 7 N 7.487691 4.501049 5.766198 4.817851 2.185693 8 N 2.551119 5.225411 7.391480 2.794644 4.523119 9 N 9.328490 12.568871 13.216754 9.004156 10.429989 10 C 7.363554 5.129241 5.784025 4.237604 2.076915 11 C 6.297491 3.289570 5.639171 4.140363 1.342665 12 C 3.966725 2.904188 5.893054 2.414999 1.442322 13 C 3.993446 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753045 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956330 4.300910 17 C 1.711941 6.242776 9.474710 4.991704 5.951239 18 C 2.538429 6.274702 8.761427 4.098534 5.466551 19 C 8.171747 11.458930 12.310119 7.975751 9.425701 20 C 3.975516 7.546836 9.489562 4.772256 6.241994 21 C 4.688368 8.631367 10.858382 6.109049 7.265599 22 C 6.059778 9.846207 11.670434 6.985913 8.199892 23 C 6.749153 10.108041 11.258221 6.768436 8.245682 24 C 6.283958 9.206173 9.946383 5.593794 7.362403 25 C 4.971845 7.897066 8.990178 4.460582 6.311573 26 C 5.203824 2.363852 3.615359 2.349413 2.870368 27 C 6.352175 3.613594 2.343332 2.640059 3.661712 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740384 3.611749 2.347312 4.930554 4.930348 30 C 6.833075 2.344152 3.602621 4.780941 4.369542 31 C 5.530505 1.355880 4.054957 3.669173 3.336040 32 H 8.282733 6.174899 6.167486 4.913653 3.115106 33 H 6.210113 2.658160 5.889407 4.680844 2.125935 34 H 4.140278 4.753595 5.716970 0.972490 3.449373 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442512 7.132031 10.548229 6.048758 6.850943 37 H 4.410668 8.648165 11.383392 6.625756 7.509991 38 H 6.753320 10.704442 12.722746 8.012553 9.057666 39 H 7.106750 9.643701 9.790058 5.760526 7.680885 40 H 4.914958 7.284195 7.969030 3.583834 5.777634 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890153 43 H 7.268920 2.557516 4.499190 5.745015 5.021923 44 H 3.696905 2.323567 6.410419 3.345464 2.051494 45 H 3.624470 3.890424 6.706645 2.569672 2.057495 46 H 4.224049 4.805363 5.409999 2.566733 5.213231 47 H 3.538562 4.577029 6.401582 3.903018 5.931652 48 H 4.648394 3.725026 4.678876 3.271171 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687455 0.000000 9 N 9.805654 12.011517 7.606903 0.000000 10 C 1.318912 1.355953 6.150977 10.861366 0.000000 11 C 2.201429 1.318532 5.760399 11.720718 2.082834 12 C 2.440057 3.587216 3.289152 9.910648 3.467768 13 C 3.199078 4.419372 2.954253 9.961466 4.224325 14 C 4.643878 5.818385 2.463369 10.008403 5.715314 15 C 5.691603 6.888965 3.133191 10.287410 6.727060 16 C 4.971020 6.463244 1.301480 8.865702 6.188440 17 C 6.461754 8.097033 2.300805 7.744424 7.714519 18 C 5.739160 7.616703 1.376340 6.843816 7.043561 19 C 8.880914 11.094815 6.465149 1.159381 9.991054 20 C 6.218571 8.288061 2.455724 5.377841 7.513923 21 C 7.225914 9.252760 3.729503 4.819497 8.479140 22 C 7.968881 10.078043 4.867717 3.501293 9.177927 23 C 7.829001 10.035712 5.070849 2.586439 9.009759 24 C 6.910323 9.155408 4.228682 3.501696 8.107740 25 C 6.046752 8.245205 2.849258 4.820761 7.315550 26 C 3.623595 4.165872 4.410381 11.311539 4.260276 27 C 4.003128 4.542513 5.168120 11.526011 4.471467 28 C 4.966033 4.962065 6.510771 12.850484 5.126929 29 C 5.553747 5.069198 7.179011 13.910116 5.576049 30 C 5.283313 4.724749 6.658580 13.741112 5.402121 31 C 4.369138 4.260267 5.336462 12.503955 4.764629 32 H 2.094474 2.144663 6.881640 10.889341 1.077422 33 H 3.224400 2.146904 6.089143 12.468721 3.140440 34 H 3.495038 5.414609 1.963203 8.144247 4.741842 35 H 5.064005 5.867494 3.314918 10.914581 6.006618 36 H 7.349179 8.954208 3.340512 7.705569 8.580408 37 H 7.620843 9.509361 4.075697 5.620147 8.854059 38 H 8.837890 10.897275 5.825663 3.482906 10.014743 39 H 7.089027 9.347677 4.861877 3.484182 8.221021 40 H 5.505693 7.691262 2.492031 5.632210 6.768717 41 H 3.955897 4.916829 4.920315 10.751156 4.542619 42 H 6.465201 5.755098 8.247496 14.918042 6.342018 43 H 6.038553 5.194187 7.413557 14.630733 6.060865 44 H 3.283482 3.900034 3.763837 10.634477 4.106971 45 H 2.617366 4.195218 2.695277 8.931421 3.813705 46 H 5.622702 7.073841 2.924817 9.532002 6.710783 47 H 6.652376 7.841615 3.442814 10.485853 7.718583 48 H 5.881068 6.795666 4.132940 11.228250 6.762008 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438658 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054486 4.644409 4.772420 3.903910 4.683082 18 C 6.703016 4.263463 4.238715 3.656582 4.326141 19 C 10.730430 8.836420 8.881911 8.881637 9.192107 20 C 7.544257 5.242698 5.250234 4.912801 5.438268 21 C 8.530573 6.309413 6.508923 6.131034 6.725375 22 C 9.484763 7.380775 7.568030 7.321332 7.829565 23 C 9.563897 7.548909 7.585636 7.508455 7.869292 24 C 8.698724 6.687521 6.542273 6.558382 6.808793 25 C 7.652950 5.487333 5.288066 5.200208 5.508600 26 C 3.288784 2.527655 1.516856 2.516161 3.004353 27 C 4.020741 3.635618 2.525752 3.555135 3.568257 28 C 4.601418 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702473 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119498 6.636147 7.564197 33 H 1.077247 2.824507 3.701130 4.708876 5.897309 34 H 4.702447 2.635687 1.919557 2.480672 3.010678 35 H 4.635091 2.753794 2.157521 1.089632 2.153933 36 H 7.919307 5.584682 5.822188 4.936930 5.688743 37 H 8.706251 6.488301 6.815134 6.306691 7.009523 38 H 10.310790 8.253306 8.534860 8.253693 8.805585 39 H 9.002524 7.132187 6.871172 7.025580 7.144466 40 H 7.110903 4.981097 4.553584 4.566514 4.737009 41 H 4.528538 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037552 43 H 4.438193 5.042315 4.676272 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134655 45 H 3.272773 1.087361 2.157213 2.846153 4.212739 46 H 6.182666 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192047 5.723102 10.259294 6.735350 27 C 4.828303 7.188270 6.530939 10.535844 7.363988 28 C 6.071712 8.467167 7.875496 11.878826 8.740174 29 C 6.522820 8.911507 8.508113 12.900158 9.518453 30 C 5.828942 8.134683 7.910538 12.683251 9.047372 31 C 4.499867 6.781643 6.560178 11.427218 7.714893 32 H 7.058354 8.499345 7.730622 10.101937 8.036090 33 H 5.474573 7.183823 7.018307 11.441238 8.011366 34 H 2.471885 4.215841 3.205206 7.089146 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667712 3.397195 40 H 3.756133 4.032374 2.676902 4.580454 2.144324 41 H 4.848316 7.103295 6.269615 9.803103 6.921680 42 H 7.580029 9.971269 9.580132 13.922532 10.586926 43 H 6.474262 8.684000 8.601408 13.555839 9.809053 44 H 3.044834 4.662685 4.599771 9.536060 5.744254 45 H 2.631275 3.929379 3.454795 7.854758 4.314307 46 H 2.745178 4.782774 4.140800 8.473211 5.014655 47 H 2.699150 4.526648 4.395811 9.381807 5.560740 48 H 3.427842 5.713704 5.375102 10.150656 6.475180 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015675 9.054213 9.000452 7.886270 6.675571 27 C 8.707194 9.619738 9.370680 8.140695 7.048273 28 C 10.084168 11.001241 10.734293 9.485973 8.414383 29 C 10.820553 11.834398 11.695285 10.506545 9.357648 30 C 10.279456 11.387149 11.408389 10.317629 9.086626 31 C 8.923402 10.050459 10.127073 9.085930 7.826824 32 H 8.961977 9.525602 9.241071 8.344321 7.703707 33 H 8.978485 10.028899 10.215423 9.381247 8.253474 34 H 5.150189 6.028437 5.845084 4.704528 3.519377 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287239 9.088098 8.706868 7.420461 6.425485 42 H 11.895134 12.900326 12.735461 11.527314 10.398112 43 H 10.990086 12.147999 12.254042 11.213265 9.952422 44 H 6.707663 7.877597 8.207130 7.446381 6.198525 45 H 5.309634 6.355456 6.568334 5.797387 4.631559 46 H 6.363198 7.338807 7.212722 6.061515 4.841820 47 H 6.749456 7.894712 8.044369 7.084353 5.783805 48 H 7.780929 8.868501 8.852825 7.736643 6.467096 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140953 5.140112 5.716540 6.264121 6.259524 33 H 3.391209 4.303524 4.732785 4.444659 3.555380 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235027 8.256940 9.529092 9.938332 9.113069 37 H 8.325903 9.154327 10.513640 11.135357 10.472035 38 H 10.034669 10.647023 12.029425 12.830502 12.335105 39 H 8.102663 8.174854 9.471865 10.586609 10.537726 40 H 5.847113 6.099539 7.447744 8.446296 8.271493 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360045 3.611984 4.716919 5.485407 5.324400 47 H 3.996064 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795495 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720923 0.000000 33 H 2.930144 4.152623 0.000000 34 H 4.416303 5.385349 5.244198 0.000000 35 H 2.803854 7.005382 4.399700 3.489750 0.000000 36 H 7.763250 9.346543 8.018285 5.252158 5.199633 37 H 9.097921 9.409906 9.050674 5.697537 6.828508 38 H 10.983883 10.346173 10.833154 7.058327 8.936544 39 H 9.378736 8.349607 9.753924 4.965060 8.038298 40 H 7.068441 7.169772 7.725663 2.692922 5.585119 41 H 3.358287 5.065724 5.002537 3.154103 4.414042 42 H 3.376724 6.948076 5.218388 6.904250 5.946839 43 H 2.129348 6.938515 3.783356 6.532513 4.530009 44 H 2.971430 5.153166 2.542288 3.533474 2.451456 45 H 4.131067 4.681269 3.705985 2.394659 3.255362 46 H 4.353230 7.438346 6.390443 2.554058 3.054014 47 H 4.500980 8.580168 6.691436 3.838817 2.508829 48 H 3.199624 7.596605 5.773588 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264138 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768316 4.285667 4.942264 2.466165 0.000000 41 H 8.176549 8.845190 10.139086 7.350626 5.424778 42 H 10.993528 12.213375 13.901199 11.568681 9.467827 43 H 9.609602 11.098061 13.062257 11.487139 9.183546 44 H 5.522796 6.718531 8.684807 7.984353 5.778386 45 H 4.826111 5.501554 7.205782 6.319663 4.273414 46 H 5.800382 6.802815 8.359030 6.286904 3.970195 47 H 5.429801 6.937249 8.818642 7.498710 5.131847 48 H 6.718278 8.072713 9.857308 7.990361 5.624807 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372015 6.437115 6.187963 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767090 4.906079 48 H 3.316140 5.104181 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972967940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574461817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1709 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005449 0.000002093 2 9 0.000002744 0.000004156 0.000001963 3 9 -0.000002561 -0.000002202 -0.000001139 4 8 -0.000000973 -0.000001265 -0.000000642 5 7 0.000004315 -0.000001325 0.000000150 6 7 0.000004645 -0.000003567 -0.000000614 7 7 0.000007149 -0.000003180 -0.000000095 8 7 -0.000001405 0.000001101 0.000000436 9 7 -0.000003597 -0.000007220 -0.000003241 10 6 0.000005831 -0.000004231 -0.000001035 11 6 0.000006345 -0.000000597 0.000000349 12 6 0.000002952 0.000000445 0.000000610 13 6 0.000000282 0.000000733 0.000000401 14 6 -0.000001055 0.000003045 0.000000949 15 6 -0.000003843 0.000003257 0.000000719 16 6 -0.000000814 0.000003002 0.000001060 17 6 -0.000000163 0.000003771 0.000001398 18 6 -0.000001071 0.000001621 0.000000384 19 6 -0.000002920 -0.000005875 -0.000002372 20 6 -0.000001625 -0.000000268 -0.000000344 21 6 -0.000000873 -0.000000084 -0.000000268 22 6 -0.000001547 -0.000001807 -0.000000837 23 6 -0.000002715 -0.000003842 -0.000001873 24 6 -0.000003315 -0.000004082 -0.000002182 25 6 -0.000002933 -0.000002259 -0.000001232 26 6 0.000000139 0.000000877 0.000000430 27 6 -0.000001054 -0.000000789 -0.000000540 28 6 -0.000001287 -0.000000549 -0.000000458 29 6 0.000000018 0.000001043 0.000000462 30 6 0.000001431 0.000002664 0.000001139 31 6 0.000001388 0.000002636 0.000001066 32 1 0.000006232 -0.000006419 -0.000001563 33 1 0.000006515 0.000000842 0.000001170 34 1 -0.000001294 -0.000001136 -0.000000576 35 1 -0.000000122 0.000004596 0.000001707 36 1 0.000000078 0.000004591 0.000001709 37 1 0.000000115 0.000001414 0.000000557 38 1 -0.000000809 -0.000001742 -0.000000741 39 1 -0.000004259 -0.000005675 -0.000002687 40 1 -0.000003379 -0.000002466 -0.000001340 41 1 -0.000002134 -0.000002118 -0.000001057 42 1 -0.000000100 0.000001108 0.000000446 43 1 0.000002372 0.000004047 0.000001859 44 1 0.000003861 0.000002273 0.000001353 45 1 0.000002989 0.000000054 0.000000441 46 1 -0.000004792 0.000001715 0.000000025 47 1 -0.000004752 0.000004852 0.000001211 48 1 -0.000004010 0.000003404 0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007220 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000060 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -7.50D-11 DEPred=-2.31D-11 R= 3.25D+00 Trust test= 3.25D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.57644115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48323 0.51677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 0.00000 -0.00000 2.92499 R19 2.05285 0.00000 -0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 0.00000 -0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.704535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902438 8.102883 6.706426 2 9 0 -1.699281 11.030189 3.033310 3 9 0 2.320444 9.171561 -0.074981 4 8 0 1.177586 8.315610 4.491149 5 7 0 1.079828 11.286292 4.981161 6 7 0 2.364992 11.070292 5.328390 7 7 0 2.159981 13.023992 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576363 4.014584 12.029176 10 6 0 2.968589 12.139610 4.846977 11 6 0 0.978607 12.447411 4.314600 12 6 0 0.046879 10.313647 5.240527 13 6 0 0.063547 9.133607 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261713 7.089065 3.486860 16 6 0 -1.427503 7.895021 5.824002 17 6 0 -2.170440 7.374852 8.072036 18 6 0 -0.877057 7.027932 7.795431 19 6 0 2.820369 4.524940 11.313514 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208775 6.272149 10.078872 22 6 0 0.686826 5.661141 10.934427 23 6 0 1.889665 5.153222 10.432862 24 6 0 2.180748 5.263808 9.070532 25 6 0 1.275246 5.874554 8.223245 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221024 9.172605 1.994434 28 6 0 1.316981 9.629085 0.693065 29 6 0 0.422671 10.534033 0.153054 30 6 0 -0.605854 11.000346 0.960010 31 6 0 -0.699051 10.542217 2.258821 32 1 0 4.029060 12.289111 4.964824 33 1 0 0.039476 12.822855 3.943740 34 1 0 0.993770 7.855474 5.327942 35 1 0 -2.085064 8.974368 4.124945 36 1 0 -2.727315 7.232098 8.981713 37 1 0 -1.126478 6.675071 10.482842 38 1 0 0.465406 5.580128 11.988534 39 1 0 3.109659 4.870348 8.684123 40 1 0 1.494067 5.954975 7.169061 41 1 0 1.937971 8.466345 2.381134 42 1 0 0.532959 10.865633 -0.868449 43 1 0 -1.330832 11.713244 0.596392 44 1 0 -0.907602 10.831385 5.208783 45 1 0 0.198760 9.920689 6.242959 46 1 0 -0.410911 6.452188 3.721438 47 1 0 -2.176934 6.517087 3.627399 48 1 0 -1.196971 7.386879 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848555 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647505 4.215518 4.784174 0.000000 5 N 5.382292 3.403404 5.619234 3.012411 0.000000 6 N 6.200832 4.667688 5.727441 3.114350 1.348655 7 N 7.487679 4.501057 5.766195 4.817845 2.185693 8 N 2.551119 5.225415 7.391478 2.794644 4.523122 9 N 9.328490 12.568879 13.216746 9.004155 10.430001 10 C 7.363537 5.129251 5.784036 4.237603 2.076915 11 C 6.297481 3.289576 5.639162 4.140355 1.342665 12 C 3.966712 2.904189 5.893054 2.414999 1.442322 13 C 3.993441 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753053 3.991194 5.464005 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300908 17 C 1.711941 6.242775 9.474708 4.991699 5.951228 18 C 2.538429 6.274704 8.761424 4.098531 5.466548 19 C 8.171747 11.458938 12.310111 7.975750 9.425712 20 C 3.975516 7.546840 9.489557 4.772254 6.241996 21 C 4.688369 8.631367 10.858374 6.109041 7.265589 22 C 6.059778 9.846209 11.670425 6.985906 8.199887 23 C 6.749153 10.108048 11.258214 6.768435 8.245691 24 C 6.283957 9.206183 9.946379 5.593798 7.362424 25 C 4.971844 7.897076 8.990176 4.460587 6.311592 26 C 5.203821 2.363852 3.615359 2.349414 2.870371 27 C 6.352174 3.613595 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603297 29 C 7.740383 3.611749 2.347312 4.930554 4.930352 30 C 6.833073 2.344152 3.602621 4.780941 4.369548 31 C 5.530502 1.355880 4.054957 3.669173 3.336045 32 H 8.282714 6.174911 6.167506 4.913653 3.115106 33 H 6.210107 2.658159 5.889387 4.680834 2.125935 34 H 4.140274 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011813 36 H 2.442512 7.132029 10.548227 6.048753 6.850929 37 H 4.410669 8.648160 11.383381 6.625743 7.509969 38 H 6.753321 10.704442 12.722735 8.012544 9.057654 39 H 7.106749 9.643715 9.790057 5.760536 7.680917 40 H 4.914956 7.284209 7.969032 3.583849 5.777667 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890158 43 H 7.268917 2.557516 4.499190 5.745016 5.021929 44 H 3.696895 2.323566 6.410417 3.345464 2.051494 45 H 3.624451 3.890424 6.706646 2.569673 2.057495 46 H 4.224056 4.805363 5.409999 2.566734 5.213230 47 H 3.538575 4.577028 6.401583 3.903019 5.931652 48 H 4.648401 3.725025 4.678876 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687458 0.000000 9 N 9.805660 12.011529 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861372 0.000000 11 C 2.201430 1.318531 5.760404 11.720733 2.082834 12 C 2.440057 3.587216 3.289158 9.910661 3.467768 13 C 3.199083 4.419370 2.954255 9.961469 4.224327 14 C 4.643880 5.818385 2.463368 10.008402 5.715316 15 C 5.691607 6.888964 3.133185 10.287399 6.727063 16 C 4.971016 6.463242 1.301480 8.865701 6.188436 17 C 6.461735 8.097022 2.300805 7.744424 7.714502 18 C 5.739151 7.616700 1.376340 6.843816 7.043552 19 C 8.880918 11.094826 6.465148 1.159381 9.991059 20 C 6.218566 8.288062 2.455724 5.377841 7.513918 21 C 7.225893 9.252747 3.729502 4.819497 8.479119 22 C 7.968865 10.078035 4.867716 3.501293 9.177911 23 C 7.829003 10.035719 5.070849 2.586439 9.009761 24 C 6.910342 9.155429 4.228682 3.501697 8.107759 25 C 6.046770 8.245224 2.849258 4.820761 7.315567 26 C 3.623606 4.165872 4.410381 11.311540 4.260285 27 C 4.003141 4.542510 5.168119 11.526007 4.471476 28 C 4.966049 4.962065 6.510770 12.850480 5.126942 29 C 5.553764 5.069202 7.179011 13.910114 5.576065 30 C 5.283328 4.724757 6.658581 13.741115 5.402136 31 C 4.369151 4.260273 5.336464 12.503959 4.764641 32 H 2.094474 2.144663 6.881639 10.889343 1.077422 33 H 3.224400 2.146904 6.089149 12.468740 3.140440 34 H 3.495040 5.414606 1.963202 8.144247 4.741841 35 H 5.064008 5.867497 3.314919 10.914582 6.006621 36 H 7.349156 8.954194 3.340512 7.705569 8.580386 37 H 7.620808 9.509336 4.075695 5.620148 8.854024 38 H 8.837865 10.897259 5.825662 3.482906 10.014718 39 H 7.089061 9.347711 4.861877 3.484181 8.221056 40 H 5.505728 7.691294 2.492031 5.632210 6.768751 41 H 3.955908 4.916822 4.920313 10.751150 4.542624 42 H 6.465218 5.755103 8.247496 14.918039 6.342035 43 H 6.038568 5.194197 7.413559 14.630737 6.060882 44 H 3.283482 3.900035 3.763847 10.634495 4.106971 45 H 2.617362 4.195219 2.695283 8.931438 3.813703 46 H 5.622706 7.073838 2.924810 9.531987 6.710785 47 H 6.652379 7.841615 3.442807 10.485839 7.718585 48 H 5.881076 6.795666 4.132936 11.228239 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438654 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054479 4.644401 4.772416 3.903910 4.683086 18 C 6.703017 4.263463 4.238714 3.656582 4.326139 19 C 10.730444 8.836432 8.881914 8.881635 9.192096 20 C 7.544262 5.242703 5.250234 4.912800 5.438262 21 C 8.530567 6.309409 6.508918 6.131032 6.725374 22 C 9.484762 7.380775 7.568026 7.321330 7.829561 23 C 9.563909 7.548919 7.585637 7.508453 7.869282 24 C 8.698746 6.687541 6.542280 6.558380 6.808780 25 C 7.652970 5.487353 5.288074 5.200207 5.508588 26 C 3.288779 2.527655 1.516856 2.516161 3.004353 27 C 4.020733 3.635618 2.525752 3.555135 3.568258 28 C 4.601411 4.770870 3.793463 4.696253 4.572379 29 C 4.613952 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119502 6.636149 7.564201 33 H 1.077247 2.824506 3.701123 4.708873 5.897303 34 H 4.702444 2.635690 1.919557 2.480671 3.010676 35 H 4.635092 2.753793 2.157522 1.089632 2.153933 36 H 7.919298 5.584672 5.822183 4.936931 5.688748 37 H 8.706234 6.488287 6.815125 6.306689 7.009525 38 H 10.310782 8.253301 8.534855 8.253691 8.805583 39 H 9.002556 7.132215 6.871183 7.025578 7.144449 40 H 7.110933 4.981126 4.553598 4.566513 4.736991 41 H 4.528528 3.894212 2.722211 3.780573 3.654792 42 H 5.437336 6.153093 5.413544 6.115784 6.037551 43 H 4.438196 5.042316 4.676273 5.095197 5.453679 44 H 2.639865 1.086321 2.183123 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212738 46 H 6.182662 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818007 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192045 5.723101 10.259295 6.735349 27 C 4.828303 7.188268 6.530937 10.535841 7.363986 28 C 6.071711 8.467165 7.875494 11.878821 8.740171 29 C 6.522820 8.911506 8.508112 12.900156 9.518452 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781641 6.560178 11.427222 7.714894 32 H 7.058350 8.499324 7.730610 10.101938 8.036081 33 H 5.474574 7.183822 7.018311 11.441255 8.011375 34 H 2.471883 4.215836 3.205202 7.089146 3.804142 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825318 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580455 2.144324 41 H 4.848316 7.103292 6.269612 9.803097 6.921675 42 H 7.580029 9.971268 9.580131 13.922530 10.586924 43 H 6.474262 8.683999 8.601408 13.555843 9.809055 44 H 3.044836 4.662682 4.599776 9.536076 5.744264 45 H 2.631271 3.929366 3.454793 7.854773 4.314313 46 H 2.745178 4.782777 4.140797 8.473197 5.014647 47 H 2.699151 4.526655 4.395809 9.381793 5.560733 48 H 3.427843 5.713707 5.375100 10.150646 6.475174 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000452 7.886275 6.675576 27 C 8.707187 9.619731 9.370677 8.140695 7.048274 28 C 10.084162 11.001235 10.734289 9.485973 8.414384 29 C 10.820548 11.834393 11.695284 10.506547 9.357650 30 C 10.279453 11.387147 11.408391 10.317634 9.086631 31 C 8.923399 10.050457 10.127075 9.085936 7.826831 32 H 8.961951 9.525580 9.241069 8.344338 7.703723 33 H 8.978486 10.028904 10.215438 9.381270 8.253495 34 H 5.150181 6.028431 5.845083 4.704532 3.519382 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910035 4.235252 5.267263 5.288774 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287230 9.088089 8.706862 7.420460 6.425484 42 H 11.895129 12.900321 12.735459 11.527315 10.398113 43 H 10.990084 12.147998 12.254045 11.213271 9.952428 44 H 6.707664 7.877603 8.207145 7.446403 6.198546 45 H 5.309629 6.355456 6.568347 5.797412 4.631583 46 H 6.363195 7.338801 7.212709 6.061497 4.841803 47 H 6.749456 7.894709 8.044357 7.084335 5.783788 48 H 7.780926 8.868496 8.852816 7.736630 6.467084 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140964 5.140126 5.716559 6.264143 6.259543 33 H 3.391196 4.303507 4.732766 4.444642 3.555367 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235023 8.256937 9.529090 9.938330 9.113067 37 H 8.325894 9.154317 10.513630 11.135348 10.472029 38 H 10.034663 10.647014 12.029416 12.830496 12.335101 39 H 8.102672 8.174858 9.471868 10.586614 10.537734 40 H 5.847123 6.099546 7.447749 8.446302 8.271502 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668931 6.124808 5.451845 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720938 0.000000 33 H 2.930134 4.152623 0.000000 34 H 4.416303 5.385349 5.244193 0.000000 35 H 2.803854 7.005386 4.399700 3.489749 0.000000 36 H 7.763247 9.346517 8.018283 5.252153 5.199633 37 H 9.097914 9.409864 9.050666 5.697526 6.828508 38 H 10.983880 10.346139 10.833154 7.058319 8.936544 39 H 9.378746 8.349643 9.753954 4.965070 8.038299 40 H 7.068451 7.169807 7.725691 2.692937 5.585119 41 H 3.358287 5.065733 5.002519 3.154102 4.414043 42 H 3.376724 6.948100 5.218372 6.904250 5.946840 43 H 2.129348 6.938535 3.783348 6.532513 4.530010 44 H 2.971428 5.153165 2.542291 3.533477 2.451455 45 H 4.131068 4.681266 3.705988 2.394663 3.255359 46 H 4.353230 7.438349 6.390436 2.554055 3.054014 47 H 4.500979 8.580172 6.691432 3.838814 2.508830 48 H 3.199623 7.596613 5.773579 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264144 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176546 8.845179 10.139075 7.350628 5.424783 42 H 10.993527 12.213367 13.901192 11.568684 9.467832 43 H 9.609601 11.098055 13.062254 11.487149 9.183555 44 H 5.522791 6.718523 8.684808 7.984381 5.778414 45 H 4.826096 5.501536 7.205776 6.319696 4.273449 46 H 5.800386 6.802816 8.359026 6.286882 3.970172 47 H 5.429810 6.937256 8.818642 7.498686 5.131821 48 H 6.718283 8.072715 9.857305 7.990344 5.624791 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372016 6.437115 6.187962 4.651480 4.331313 47 H 4.720723 6.816599 6.074779 4.767090 4.906077 48 H 3.316142 5.104180 4.705441 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972229629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573723521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000003 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1364 31. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 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 0.000000110 0.000005399 0.000002043 2 9 0.000002827 0.000004137 0.000001920 3 9 -0.000002533 -0.000002214 -0.000001187 4 8 -0.000001023 -0.000001266 -0.000000626 5 7 0.000004661 -0.000001155 0.000000113 6 7 0.000004294 -0.000003523 -0.000000830 7 7 0.000007094 -0.000002813 -0.000000261 8 7 -0.000001436 0.000001241 0.000000196 9 7 -0.000003583 -0.000007216 -0.000003220 10 6 0.000006003 -0.000004606 -0.000000804 11 6 0.000006019 -0.000000980 0.000000582 12 6 0.000002985 0.000000602 0.000000610 13 6 0.000000250 0.000000764 0.000000310 14 6 -0.000001076 0.000003042 0.000001034 15 6 -0.000003828 0.000003269 0.000000734 16 6 -0.000000836 0.000003013 0.000001029 17 6 -0.000000332 0.000003805 0.000001391 18 6 -0.000001071 0.000001584 0.000000484 19 6 -0.000003137 -0.000005738 -0.000002578 20 6 -0.000001577 -0.000000301 -0.000000307 21 6 -0.000000892 -0.000000126 -0.000000140 22 6 -0.000001376 -0.000001902 -0.000000908 23 6 -0.000002626 -0.000003881 -0.000001846 24 6 -0.000003331 -0.000004086 -0.000001946 25 6 -0.000002796 -0.000002307 -0.000001234 26 6 0.000000221 0.000000852 0.000000324 27 6 -0.000001197 -0.000000742 -0.000000411 28 6 -0.000001218 -0.000000654 -0.000000339 29 6 0.000000021 0.000001082 0.000000372 30 6 0.000001349 0.000002714 0.000001206 31 6 0.000001398 0.000002545 0.000001226 32 1 0.000006330 -0.000006369 -0.000001603 33 1 0.000006578 0.000000879 0.000001201 34 1 -0.000001253 -0.000001127 -0.000000593 35 1 -0.000000092 0.000004567 0.000001719 36 1 0.000000062 0.000004572 0.000001752 37 1 0.000000079 0.000001395 0.000000545 38 1 -0.000000841 -0.000001752 -0.000000772 39 1 -0.000004289 -0.000005620 -0.000002693 40 1 -0.000003377 -0.000002430 -0.000001374 41 1 -0.000002163 -0.000002099 -0.000001095 42 1 -0.000000091 0.000001126 0.000000399 43 1 0.000002373 0.000004067 0.000001845 44 1 0.000003917 0.000002232 0.000001360 45 1 0.000002978 0.000000066 0.000000407 46 1 -0.000004810 0.000001721 0.000000011 47 1 -0.000004751 0.000004839 0.000001202 48 1 -0.000004012 0.000003395 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007216 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000024 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.00D-11 DEPred=-1.70D-11 R=-5.87D-01 Trust test=-5.87D-01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.02260983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 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0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.920814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102862 6.706418 2 9 0 -1.699271 11.030199 3.033324 3 9 0 2.320431 9.171558 -0.074990 4 8 0 1.177584 8.315596 4.491140 5 7 0 1.079841 11.286282 4.981157 6 7 0 2.365011 11.070272 5.328358 7 7 0 2.159987 13.023987 4.212444 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576367 4.014613 12.029192 10 6 0 2.968603 12.139593 4.846948 11 6 0 0.978612 12.447411 4.314614 12 6 0 0.046893 10.313638 5.240530 13 6 0 0.063549 9.133602 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261726 7.089070 3.486856 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170449 7.374831 8.072028 18 6 0 -0.877061 7.027925 7.795429 19 6 0 2.820371 4.524963 11.313527 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208793 6.272125 10.078869 22 6 0 0.686809 5.661124 10.934427 23 6 0 1.889665 5.153237 10.432871 24 6 0 2.180763 5.263847 9.070546 25 6 0 1.275260 5.874585 8.223256 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221019 9.172601 1.994429 28 6 0 1.316973 9.629085 0.693062 29 6 0 0.422668 10.534042 0.153057 30 6 0 -0.605851 11.000358 0.960019 31 6 0 -0.699047 10.542224 2.258829 32 1 0 4.029077 12.289089 4.964776 33 1 0 0.039476 12.822863 3.943776 34 1 0 0.993770 7.855463 5.327936 35 1 0 -2.085063 8.974376 4.124950 36 1 0 -2.727328 7.232070 8.981702 37 1 0 -1.126511 6.675021 10.482832 38 1 0 0.465377 5.580091 11.988530 39 1 0 3.109688 4.870411 8.684145 40 1 0 1.494093 5.955024 7.169076 41 1 0 1.937962 8.466334 2.381123 42 1 0 0.532954 10.865645 -0.868444 43 1 0 -1.330826 11.713263 0.596407 44 1 0 -0.907587 10.831378 5.208795 45 1 0 0.198781 9.920677 6.242960 46 1 0 -0.410927 6.452187 3.721428 47 1 0 -2.176950 6.517096 3.627396 48 1 0 -1.196985 7.386887 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784173 0.000000 5 N 5.382313 3.403395 5.619230 3.012416 0.000000 6 N 6.200861 4.667673 5.727415 3.114348 1.348655 7 N 7.487697 4.501043 5.766199 4.817856 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523117 9 N 9.328490 12.568868 13.216758 9.004157 10.429986 10 C 7.363562 5.129234 5.784016 4.237607 2.076915 11 C 6.297495 3.289567 5.639177 4.140368 1.342665 12 C 3.966731 2.904188 5.893054 2.415000 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753041 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242777 9.474711 4.991706 5.951245 18 C 2.538429 6.274701 8.761428 4.098535 5.466553 19 C 8.171747 11.458928 12.310123 7.975752 9.425698 20 C 3.975516 7.546835 9.489564 4.772257 6.241994 21 C 4.688368 8.631367 10.858386 6.109053 7.265605 22 C 6.059777 9.846206 11.670439 6.985917 8.199896 23 C 6.749154 10.108039 11.258225 6.768437 8.245680 24 C 6.283958 9.206169 9.946384 5.593792 7.362395 25 C 4.971845 7.897062 8.990178 4.460579 6.311565 26 C 5.203825 2.363852 3.615359 2.349413 2.870366 27 C 6.352176 3.613594 2.343332 2.640059 3.661711 28 C 7.502887 4.066654 1.343935 4.021204 4.603292 29 C 7.740385 3.611749 2.347312 4.930554 4.930344 30 C 6.833076 2.344152 3.602621 4.780941 4.369538 31 C 5.530507 1.355880 4.054957 3.669173 3.336037 32 H 8.282743 6.174892 6.167473 4.913654 3.115106 33 H 6.210113 2.658159 5.889420 4.680850 2.125935 34 H 4.140280 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348575 4.011810 36 H 2.442511 7.132032 10.548230 6.048761 6.850951 37 H 4.410667 8.648168 11.383397 6.625762 7.510003 38 H 6.753319 10.704443 12.722751 8.012558 9.057674 39 H 7.106751 9.643695 9.790058 5.760522 7.680872 40 H 4.914959 7.284190 7.969029 3.583827 5.777621 41 H 6.501526 4.497581 2.583818 2.247903 3.930478 42 H 8.764330 4.498188 2.587387 5.970213 5.890150 43 H 7.268921 2.557516 4.499190 5.745015 5.021918 44 H 3.696909 2.323568 6.410420 3.345464 2.051494 45 H 3.624480 3.890424 6.706644 2.569672 2.057496 46 H 4.224046 4.805363 5.409999 2.566732 5.213232 47 H 3.538556 4.577029 6.401583 3.903018 5.931652 48 H 4.648390 3.725026 4.678877 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805655 12.011516 7.606904 0.000000 10 C 1.318912 1.355953 6.150979 10.861368 0.000000 11 C 2.201429 1.318532 5.760397 11.720714 2.082834 12 C 2.440057 3.587216 3.289149 9.910643 3.467768 13 C 3.199076 4.419373 2.954252 9.961465 4.224324 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691601 6.888965 3.133194 10.287416 6.727059 16 C 4.971023 6.463245 1.301480 8.865702 6.188442 17 C 6.461765 8.097038 2.300805 7.744424 7.714529 18 C 5.739167 7.616706 1.376340 6.843816 7.043567 19 C 8.880916 11.094814 6.465149 1.159381 9.991057 20 C 6.218577 8.288063 2.455724 5.377842 7.513928 21 C 7.225928 9.252767 3.729503 4.819497 8.479153 22 C 7.968893 10.078049 4.867718 3.501293 9.177938 23 C 7.829004 10.035711 5.070850 2.586439 9.009762 24 C 6.910318 9.155401 4.228682 3.501697 8.107735 25 C 6.046747 8.245199 2.849258 4.820761 7.315545 26 C 3.623588 4.165872 4.410380 11.311539 4.260271 27 C 4.003119 4.542514 5.168121 11.526013 4.471461 28 C 4.966022 4.962065 6.510772 12.850487 5.126920 29 C 5.553736 5.069194 7.179011 13.910117 5.576038 30 C 5.283303 4.724743 6.658579 13.741112 5.402110 31 C 4.369130 4.260263 5.336462 12.503954 4.764621 32 H 2.094475 2.144663 6.881643 10.889346 1.077422 33 H 3.224400 2.146904 6.089139 12.468714 3.140440 34 H 3.495039 5.414612 1.963203 8.144248 4.741844 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349192 8.954215 3.340512 7.705569 8.580420 37 H 7.620863 9.509375 4.075697 5.620147 8.854078 38 H 8.837906 10.897284 5.825664 3.482905 10.014759 39 H 7.089014 9.347665 4.861877 3.484182 8.221009 40 H 5.505679 7.691250 2.492031 5.632210 6.768704 41 H 3.955890 4.916833 4.920316 10.751160 4.542616 42 H 6.465189 5.755094 8.247497 14.918044 6.342006 43 H 6.038544 5.194179 7.413557 14.630732 6.060854 44 H 3.283483 3.900033 3.763832 10.634470 4.106971 45 H 2.617368 4.195218 2.695274 8.931414 3.813706 46 H 5.622701 7.073843 2.924822 9.532010 6.710783 47 H 6.652375 7.841615 3.442817 10.485860 7.718582 48 H 5.881064 6.795665 4.132943 11.228257 6.762005 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438661 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866525 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054489 4.644413 4.772422 3.903910 4.683080 18 C 6.703016 4.263463 4.238715 3.656583 4.326142 19 C 10.730426 8.836415 8.881911 8.881638 9.192112 20 C 7.544255 5.242696 5.250234 4.912802 5.438271 21 C 8.530576 6.309416 6.508925 6.131034 6.725377 22 C 9.484765 7.380775 7.568031 7.321333 7.829567 23 C 9.563894 7.548904 7.585635 7.508456 7.869297 24 C 8.698716 6.687513 6.542270 6.558383 6.808800 25 C 7.652942 5.487325 5.288063 5.200208 5.508607 26 C 3.288787 2.527655 1.516856 2.516161 3.004353 27 C 4.020746 3.635617 2.525752 3.555135 3.568257 28 C 4.601423 4.770869 3.793463 4.696252 4.572380 29 C 4.613958 5.106091 4.334196 5.072474 5.081263 30 C 3.982184 4.384111 3.832060 4.406651 4.702473 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119496 6.636146 7.564195 33 H 1.077247 2.824506 3.701135 4.708877 5.897312 34 H 4.702450 2.635686 1.919557 2.480673 3.010680 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919310 5.584687 5.822190 4.936930 5.688740 37 H 8.706259 6.488308 6.815139 6.306693 7.009522 38 H 10.310794 8.253309 8.534863 8.253694 8.805587 39 H 9.002511 7.132175 6.871167 7.025580 7.144474 40 H 7.110890 4.981084 4.553577 4.566514 4.737018 41 H 4.528545 3.894212 2.722211 3.780572 3.654791 42 H 5.437342 6.153092 5.413544 6.115784 6.037553 43 H 4.438191 5.042314 4.676272 5.095198 5.453681 44 H 2.639861 1.086321 2.183123 2.664020 4.134654 45 H 3.272772 1.087361 2.157213 2.846155 4.212741 46 H 6.182669 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818012 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723102 10.259294 6.735350 27 C 4.828303 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467168 7.875497 11.878828 8.740176 29 C 6.522820 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047372 31 C 4.499867 6.781644 6.560178 11.427217 7.714892 32 H 7.058357 8.499357 7.730630 10.101943 8.036098 33 H 5.474572 7.183821 7.018304 11.441230 8.011362 34 H 2.471886 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103297 6.269616 9.803106 6.921682 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684001 8.601408 13.555838 9.809053 44 H 3.044832 4.662686 4.599768 9.536052 5.744249 45 H 2.631278 3.929386 3.454796 7.854751 4.314305 46 H 2.745179 4.782773 4.140802 8.473219 5.014659 47 H 2.699150 4.526645 4.395812 9.381813 5.560743 48 H 3.427842 5.713702 5.375103 10.150662 6.475183 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054215 9.000452 7.886268 6.675568 27 C 8.707197 9.619741 9.370682 8.140694 7.048272 28 C 10.084172 11.001245 10.734295 9.485973 8.414383 29 C 10.820555 11.834401 11.695286 10.506544 9.357647 30 C 10.279458 11.387151 11.408389 10.317627 9.086624 31 C 8.923403 10.050460 10.127072 9.085927 7.826821 32 H 8.961994 9.525618 9.241078 8.344318 7.703704 33 H 8.978484 10.028896 10.215416 9.381238 8.253465 34 H 5.150192 6.028440 5.845085 4.704526 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235250 5.267263 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287243 9.088102 8.706870 7.420462 6.425485 42 H 11.895137 12.900329 12.735462 11.527313 10.398111 43 H 10.990087 12.147999 12.254041 11.213263 9.952420 44 H 6.707662 7.877594 8.207124 7.446371 6.198515 45 H 5.309637 6.355457 6.568328 5.797376 4.631548 46 H 6.363201 7.338811 7.212729 6.061524 4.841828 47 H 6.749456 7.894714 8.044375 7.084362 5.783814 48 H 7.780930 8.868504 8.852830 7.736650 6.467102 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140945 5.140103 5.716526 6.264106 6.259510 33 H 3.391218 4.303535 4.732797 4.444670 3.555387 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529093 9.938333 9.113070 37 H 8.325907 9.154332 10.513645 11.135361 10.472039 38 H 10.034672 10.647027 12.029430 12.830506 12.335107 39 H 8.102660 8.174852 9.471864 10.586607 10.537722 40 H 5.847108 6.099536 7.447742 8.446294 8.271489 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175522 5.236265 4.262827 45 H 3.443816 4.433351 5.668928 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485408 5.324400 47 H 3.996065 4.611342 5.522888 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215039 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720913 0.000000 33 H 2.930151 4.152623 0.000000 34 H 4.416303 5.385351 5.244201 0.000000 35 H 2.803854 7.005380 4.399699 3.489750 0.000000 36 H 7.763251 9.346557 8.018283 5.252161 5.199632 37 H 9.097924 9.409930 9.050677 5.697543 6.828509 38 H 10.983885 10.346194 10.833153 7.058331 8.936544 39 H 9.378732 8.349596 9.753912 4.965056 8.038298 40 H 7.068436 7.169760 7.725651 2.692914 5.585119 41 H 3.358287 5.065717 5.002548 3.154103 4.414042 42 H 3.376724 6.948060 5.218399 6.904250 5.946839 43 H 2.129348 6.938500 3.783361 6.532513 4.530010 44 H 2.971431 5.153166 2.542285 3.533472 2.451455 45 H 4.131067 4.681271 3.705983 2.394657 3.255364 46 H 4.353230 7.438345 6.390448 2.554060 3.054014 47 H 4.500980 8.580167 6.691438 3.838819 2.508830 48 H 3.199624 7.596600 5.773593 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845196 10.139092 7.350625 5.424775 42 H 10.993529 12.213379 13.901203 11.568679 9.467825 43 H 9.609603 11.098064 13.062259 11.487135 9.183542 44 H 5.522798 6.718534 8.684806 7.984340 5.778373 45 H 4.826119 5.501564 7.205785 6.319648 4.273398 46 H 5.800380 6.802816 8.359033 6.286915 3.970207 47 H 5.429797 6.937245 8.818642 7.498722 5.131859 48 H 6.718276 8.072713 9.857310 7.990370 5.624816 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767179 0.000000 46 H 3.372015 6.437116 6.187963 4.651478 4.331315 47 H 4.720722 6.816600 6.074781 4.767089 4.906081 48 H 3.316140 5.104181 4.705443 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972904195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574398065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000005 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3007 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2404 1381. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000069 0.000005418 0.000002083 2 9 0.000002757 0.000004140 0.000001966 3 9 -0.000002558 -0.000002203 -0.000001149 4 8 -0.000000959 -0.000001252 -0.000000585 5 7 0.000004261 -0.000001263 0.000000217 6 7 0.000004591 -0.000003615 -0.000000661 7 7 0.000007079 -0.000003126 -0.000000026 8 7 -0.000001363 0.000001108 0.000000319 9 7 -0.000003480 -0.000007289 -0.000003142 10 6 0.000005875 -0.000004231 -0.000001069 11 6 0.000006403 -0.000000711 0.000000260 12 6 0.000002997 0.000000490 0.000000618 13 6 0.000000252 0.000000769 0.000000352 14 6 -0.000001037 0.000003068 0.000000986 15 6 -0.000003858 0.000003259 0.000000719 16 6 -0.000000922 0.000003036 0.000001030 17 6 -0.000000222 0.000003823 0.000001415 18 6 -0.000001121 0.000001598 0.000000441 19 6 -0.000003410 -0.000005563 -0.000002809 20 6 -0.000001622 -0.000000270 -0.000000337 21 6 -0.000000861 -0.000000115 -0.000000131 22 6 -0.000001273 -0.000001925 -0.000000927 23 6 -0.000002540 -0.000003950 -0.000001715 24 6 -0.000003370 -0.000004118 -0.000001879 25 6 -0.000002802 -0.000002323 -0.000001244 26 6 0.000000133 0.000000888 0.000000382 27 6 -0.000001114 -0.000000778 -0.000000473 28 6 -0.000001246 -0.000000572 -0.000000491 29 6 -0.000000011 0.000001067 0.000000457 30 6 0.000001389 0.000002669 0.000001205 31 6 0.000001448 0.000002594 0.000001054 32 1 0.000006239 -0.000006418 -0.000001552 33 1 0.000006539 0.000000855 0.000001184 34 1 -0.000001286 -0.000001134 -0.000000599 35 1 -0.000000100 0.000004573 0.000001710 36 1 0.000000086 0.000004575 0.000001726 37 1 0.000000094 0.000001441 0.000000543 38 1 -0.000000833 -0.000001715 -0.000000798 39 1 -0.000004310 -0.000005647 -0.000002709 40 1 -0.000003399 -0.000002455 -0.000001377 41 1 -0.000002129 -0.000002116 -0.000001056 42 1 -0.000000088 0.000001109 0.000000431 43 1 0.000002378 0.000004047 0.000001854 44 1 0.000003877 0.000002270 0.000001367 45 1 0.000002988 0.000000029 0.000000428 46 1 -0.000004793 0.000001712 0.000000020 47 1 -0.000004746 0.000004856 0.000001212 48 1 -0.000004004 0.000003393 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007289 RMS 0.000002682 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 0.000000057 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= 5.50D-11 DEPred=-5.92D-12 R=-9.29D+00 Trust test=-9.29D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-7.14263049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15074 A41 2.14660 -0.00000 0.00000 -0.00001 -0.00001 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98932 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 -0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13299 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 0.00001 0.00001 -3.12076 D5 1.24162 -0.00000 0.00000 0.00002 0.00002 1.24165 D6 -0.85336 0.00000 0.00000 0.00002 0.00002 -0.85334 D7 -2.93646 -0.00000 0.00000 0.00002 0.00002 -2.93644 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07614 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 -0.00000 0.00000 -0.00000 -0.00000 -3.07208 D13 0.08193 -0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34927 -0.00000 0.00000 -0.00004 -0.00004 -1.34931 D15 2.79536 -0.00000 0.00000 -0.00004 -0.00004 2.79532 D16 0.74828 -0.00000 0.00000 -0.00004 -0.00004 0.74823 D17 1.70619 -0.00000 0.00000 -0.00004 -0.00004 1.70615 D18 -0.43236 -0.00000 0.00000 -0.00004 -0.00004 -0.43240 D19 -2.47945 -0.00000 0.00000 -0.00004 -0.00004 -2.47949 D20 -0.00284 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D21 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D26 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D27 -3.13873 -0.00000 0.00000 -0.00001 -0.00001 -3.13874 D28 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D29 -3.13852 -0.00000 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0.00000 0.00000 0.00231 D84 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13700 D85 0.00448 -0.00000 0.00000 0.00000 0.00000 0.00448 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12347 -0.00000 0.00000 0.00000 0.00000 -3.12347 D88 0.01085 0.00000 0.00000 0.00000 0.00000 0.01086 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D91 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D92 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D93 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D94 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D95 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D97 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D98 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.472666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902422 8.102920 6.706440 2 9 0 -1.699299 11.030171 3.033288 3 9 0 2.320467 9.171567 -0.074965 4 8 0 1.177591 8.315637 4.491164 5 7 0 1.079805 11.286309 4.981168 6 7 0 2.364960 11.070327 5.328443 7 7 0 2.159970 13.024000 4.212448 8 7 0 -0.480229 7.326212 6.511736 9 7 0 3.576357 4.014532 12.029147 10 6 0 2.968564 12.139639 4.847027 11 6 0 0.978597 12.447413 4.314575 12 6 0 0.046855 10.313663 5.240522 13 6 0 0.063543 9.133618 4.239019 14 6 0 -1.257821 8.318813 4.395545 15 6 0 -1.261690 7.089056 3.486868 16 6 0 -1.427500 7.895026 5.824003 17 6 0 -2.170423 7.374889 8.072050 18 6 0 -0.877050 7.027944 7.795434 19 6 0 2.820364 4.524900 11.313491 20 6 0 0.069211 6.385527 8.712601 21 6 0 -0.208743 6.272192 10.078879 22 6 0 0.686855 5.661171 10.934427 23 6 0 1.889663 5.153196 10.432846 24 6 0 2.180720 5.263740 9.070507 25 6 0 1.275221 5.874500 8.223227 26 6 0 0.192237 9.629930 2.811445 27 6 0 1.221035 9.172614 1.994444 28 6 0 1.316993 9.629084 0.693072 29 6 0 0.422676 10.534018 0.153048 30 6 0 -0.605859 11.000324 0.959994 31 6 0 -0.699059 10.542204 2.258808 32 1 0 4.029030 12.289152 4.964907 33 1 0 0.039476 12.822840 3.943675 34 1 0 0.993771 7.855493 5.327953 35 1 0 -2.085066 8.974355 4.124936 36 1 0 -2.727292 7.232149 8.981732 37 1 0 -1.126422 6.675159 10.482860 38 1 0 0.465457 5.580191 11.988542 39 1 0 3.109608 4.870236 8.684087 40 1 0 1.494020 5.954889 7.169036 41 1 0 1.937987 8.466365 2.381153 42 1 0 0.532966 10.865611 -0.868456 43 1 0 -1.330844 11.713211 0.596367 44 1 0 -0.907627 10.831397 5.208761 45 1 0 0.198724 9.920711 6.242959 46 1 0 -0.410883 6.452189 3.721454 47 1 0 -2.176906 6.517069 3.627405 48 1 0 -1.196945 7.386864 2.441885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848541 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647494 4.215519 4.784174 0.000000 5 N 5.382255 3.403420 5.619240 3.012402 0.000000 6 N 6.200782 4.667714 5.727486 3.114354 1.348655 7 N 7.487646 4.501082 5.766187 4.817825 2.185693 8 N 2.551119 5.225424 7.391473 2.794645 4.523132 9 N 9.328489 12.568899 13.216724 9.004152 10.430030 10 C 7.363491 5.129281 5.784072 4.237596 2.076915 11 C 6.297456 3.289590 5.639135 4.140333 1.342665 12 C 3.966678 2.904191 5.893055 2.414997 1.442322 13 C 3.993427 2.856276 4.868840 1.404911 2.493522 14 C 2.844566 3.066286 5.789369 2.437291 3.822759 15 C 3.753074 3.991193 5.464005 2.909159 5.033137 16 C 1.731274 4.206079 7.104551 2.956328 4.300902 17 C 1.711941 6.242769 9.474703 4.991688 5.951197 18 C 2.538428 6.274708 8.761417 4.098524 5.466540 19 C 8.171746 11.458956 12.310091 7.975746 9.425737 20 C 3.975516 7.546850 9.489546 4.772248 6.242000 21 C 4.688370 8.631365 10.858352 6.109021 7.265561 22 C 6.059780 9.846212 11.670402 6.985889 8.199871 23 C 6.749152 10.108063 11.258197 6.768431 8.245711 24 C 6.283955 9.206209 9.946371 5.593811 7.362476 25 C 4.971841 7.897100 8.990171 4.460602 6.311642 26 C 5.203812 2.363853 3.615359 2.349414 2.870377 27 C 6.352169 3.613595 2.343332 2.640059 3.661718 28 C 7.502882 4.066654 1.343935 4.021204 4.603305 29 C 7.740379 3.611749 2.347312 4.930554 4.930365 30 C 6.833066 2.344152 3.602620 4.780941 4.369564 31 C 5.530492 1.355880 4.054957 3.669173 3.336059 32 H 8.282663 6.174945 6.167563 4.913650 3.115106 33 H 6.210095 2.658159 5.889328 4.680804 2.125935 34 H 4.140262 4.753598 5.716966 0.972490 3.449371 35 H 2.844580 2.359426 6.089891 3.348576 4.011817 36 H 2.442513 7.132021 10.548222 6.048740 6.850892 37 H 4.410672 8.648147 11.383355 6.625712 7.509911 38 H 6.753323 10.704440 12.722706 8.012519 9.057621 39 H 7.106746 9.643750 9.790055 5.760562 7.680996 40 H 4.914950 7.284242 7.969039 3.583888 5.777749 41 H 6.501520 4.497581 2.583819 2.247903 3.930476 42 H 8.764326 4.498188 2.587387 5.970213 5.890172 43 H 7.268910 2.557516 4.499190 5.745016 5.021947 44 H 3.696868 2.323562 6.410412 3.345464 2.051495 45 H 3.624402 3.890422 6.706651 2.569675 2.057494 46 H 4.224076 4.805362 5.409999 2.566737 5.213228 47 H 3.538609 4.577027 6.401583 3.903022 5.931652 48 H 4.648421 3.725023 4.678876 3.271175 5.180465 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849091 6.687464 0.000000 9 N 9.805670 12.011555 7.606900 0.000000 10 C 1.318912 1.355953 6.150977 10.861382 0.000000 11 C 2.201430 1.318531 5.760416 11.720770 2.082834 12 C 2.440057 3.587216 3.289174 9.910694 3.467768 13 C 3.199095 4.419365 2.954260 9.961475 4.224332 14 C 4.643885 5.818385 2.463366 10.008396 5.715320 15 C 5.691618 6.888961 3.133170 10.287367 6.727070 16 C 4.971003 6.463237 1.301480 8.865699 6.188425 17 C 6.461682 8.096993 2.300805 7.744423 7.714455 18 C 5.739123 7.616690 1.376340 6.843814 7.043528 19 C 8.880924 11.094847 6.465145 1.159381 9.991065 20 C 6.218548 8.288062 2.455723 5.377840 7.513901 21 C 7.225834 9.252714 3.729499 4.819497 8.479061 22 C 7.968818 10.078012 4.867714 3.501293 9.177864 23 C 7.829002 10.035735 5.070846 2.586439 9.009761 24 C 6.910387 9.155480 4.228681 3.501696 8.107803 25 C 6.046811 8.245270 2.849258 4.820760 7.315607 26 C 3.623637 4.165873 4.410383 11.311542 4.260308 27 C 4.003178 4.542502 5.168117 11.525997 4.471502 28 C 4.966094 4.962064 6.510767 12.850467 5.126979 29 C 5.553811 5.069214 7.179010 13.910109 5.576111 30 C 5.283371 4.724778 6.658583 13.741119 5.402181 31 C 4.369186 4.260290 5.336468 12.503967 4.764676 32 H 2.094474 2.144663 6.881633 10.889340 1.077422 33 H 3.224400 2.146904 6.089166 12.468787 3.140440 34 H 3.495042 5.414595 1.963200 8.144245 4.741836 35 H 5.064016 5.867505 3.314920 10.914582 6.006631 36 H 7.349092 8.954158 3.340512 7.705568 8.580328 37 H 7.620712 9.509270 4.075691 5.620148 8.853929 38 H 8.837795 10.897215 5.825659 3.482906 10.014646 39 H 7.089145 9.347793 4.861877 3.484180 8.221140 40 H 5.505817 7.691374 2.492032 5.632210 6.768836 41 H 3.955938 4.916804 4.920308 10.751132 4.542639 42 H 6.465267 5.755118 8.247494 14.918032 6.342085 43 H 6.038610 5.194227 7.413562 14.630746 6.060929 44 H 3.283479 3.900039 3.763872 10.634539 4.106971 45 H 2.617352 4.195219 2.695300 8.931480 3.813697 46 H 5.622714 7.073829 2.924790 9.531947 6.710787 47 H 6.652386 7.841615 3.442789 10.485799 7.718591 48 H 5.881095 6.795666 4.132923 11.228206 6.762030 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438643 1.547836 0.000000 14 C 4.696111 2.528951 1.560260 0.000000 15 C 5.866513 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892055 2.503897 1.499627 2.477758 17 C 7.054463 4.644380 4.772406 3.903911 4.683096 18 C 6.703018 4.263464 4.238711 3.656580 4.326133 19 C 10.730477 8.836463 8.881920 8.881629 9.192067 20 C 7.544274 5.242717 5.250235 4.912797 5.438247 21 C 8.530552 6.309398 6.508906 6.131028 6.725368 22 C 9.484757 7.380775 7.568018 7.321325 7.829548 23 C 9.563936 7.548946 7.585642 7.508448 7.869256 24 C 8.698801 6.687592 6.542299 6.558376 6.808744 25 C 7.653021 5.487402 5.288093 5.200204 5.508554 26 C 3.288765 2.527656 1.516856 2.516161 3.004353 27 C 4.020708 3.635618 2.525752 3.555136 3.568258 28 C 4.601389 4.770871 3.793463 4.696253 4.572379 29 C 4.613940 5.106094 4.334196 5.072473 5.081260 30 C 3.982183 4.384114 3.832061 4.406650 4.702470 31 C 3.266578 3.082083 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119511 6.636155 7.564213 33 H 1.077247 2.824506 3.701103 4.708866 5.897286 34 H 4.702434 2.635696 1.919558 2.480668 3.010669 35 H 4.635097 2.753791 2.157522 1.089632 2.153934 36 H 7.919277 5.584646 5.822171 4.936932 5.688761 37 H 8.706190 6.488250 6.815100 6.306684 7.009530 38 H 10.310762 8.253287 8.534840 8.253686 8.805576 39 H 9.002635 7.132285 6.871213 7.025575 7.144403 40 H 7.111010 4.981201 4.553634 4.566510 4.736943 41 H 4.528498 3.894212 2.722211 3.780573 3.654794 42 H 5.437325 6.153095 5.413544 6.115784 6.037550 43 H 4.438203 5.042318 4.676273 5.095196 5.453676 44 H 2.639871 1.086321 2.183123 2.664026 4.134657 45 H 3.272779 1.087361 2.157212 2.846144 4.212733 46 H 6.182649 4.174694 2.771825 2.157773 1.088349 47 H 6.752657 4.686298 3.498573 2.163571 1.088366 48 H 5.817998 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715994 6.598283 5.684436 0.000000 20 C 3.586464 2.530831 1.466050 4.218460 0.000000 21 C 4.714119 3.015210 2.496380 3.708475 1.398863 22 C 5.964649 4.392502 3.763926 2.446765 2.417165 23 C 6.305762 5.195535 4.257384 1.427058 2.791403 24 C 5.521114 4.938250 3.753422 2.446632 2.417638 25 C 4.140471 3.761182 2.479054 3.709261 1.398247 26 C 3.835224 6.192038 5.723098 10.259296 6.735348 27 C 4.828302 7.188261 6.530931 10.535831 7.363979 28 C 6.071710 8.467159 7.875488 11.878810 8.740164 29 C 6.522819 8.911501 8.508109 12.900151 9.518448 30 C 5.828941 8.134677 7.910537 12.683257 9.047374 31 C 4.499866 6.781635 6.560178 11.427229 7.714897 32 H 7.058336 8.499267 7.730577 10.101931 8.036054 33 H 5.474578 7.183822 7.018325 11.441299 8.011400 34 H 2.471878 4.215824 3.205194 7.089143 3.804136 35 H 2.117587 4.259728 4.326705 9.774263 5.691187 36 H 3.478522 1.076104 2.207351 6.598696 2.934217 37 H 4.825315 2.718744 2.721929 4.570632 2.155746 38 H 6.851517 5.050516 4.634702 2.667381 3.396670 39 H 6.157498 5.875934 4.619398 2.667712 3.397195 40 H 3.756131 4.032366 2.676900 4.580455 2.144323 41 H 4.848314 7.103285 6.269603 9.803081 6.921664 42 H 7.580028 9.971264 9.580127 13.922523 10.586920 43 H 6.474262 8.683995 8.601409 13.555851 9.809058 44 H 3.044842 4.662673 4.599790 9.536118 5.744289 45 H 2.631260 3.929331 3.454790 7.854812 4.314328 46 H 2.745177 4.782785 4.140787 8.473159 5.014626 47 H 2.699152 4.526673 4.395804 9.381757 5.560716 48 H 3.427843 5.713716 5.375095 10.150615 6.475160 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015658 9.054199 9.000453 7.886287 6.675589 27 C 8.707169 9.619713 9.370668 8.140698 7.048279 28 C 10.084144 11.001217 10.734278 9.485973 8.414386 29 C 10.820534 11.834381 11.695279 10.506552 9.357656 30 C 10.279445 11.387141 11.408394 10.317647 9.086643 31 C 8.923391 10.050453 10.127082 9.085953 7.826847 32 H 8.961876 9.525515 9.241056 8.344376 7.703757 33 H 8.978492 10.028918 10.215476 9.381328 8.253548 34 H 5.150163 6.028416 5.845080 4.704545 3.519398 35 H 6.802331 8.064112 8.377915 7.511608 6.139757 36 H 2.910041 4.235256 5.267262 5.288771 4.294025 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287208 9.088066 8.706847 7.420457 6.425484 42 H 11.895115 12.900308 12.735452 11.527317 10.398117 43 H 10.990078 12.147995 12.254052 11.213287 9.952443 44 H 6.707669 7.877617 8.207183 7.446460 6.198601 45 H 5.309614 6.355457 6.568381 5.797475 4.631645 46 H 6.363184 7.338782 7.212675 6.061450 4.841759 47 H 6.749455 7.894699 8.044325 7.084285 5.783741 48 H 7.780919 8.868483 8.852789 7.736595 6.467052 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140996 5.140166 5.716614 6.264206 6.259600 33 H 3.391158 4.303456 4.732711 4.444593 3.555330 34 H 3.181806 3.591482 4.973150 5.854937 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235015 8.256930 9.529084 9.938325 9.113062 37 H 8.325871 9.154291 10.513606 11.135327 10.472010 38 H 10.034647 10.646990 12.029393 12.830477 12.335089 39 H 8.102694 8.174869 9.471875 10.586626 10.537755 40 H 5.847149 6.099564 7.447762 8.446318 8.271523 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898335 4.196975 5.175514 5.236256 4.262818 45 H 3.443817 4.433356 5.668935 6.124811 5.451846 46 H 3.360045 3.611984 4.716918 5.485405 5.324397 47 H 3.996064 4.611343 5.522887 5.913109 5.448196 48 H 2.664159 3.039034 3.795495 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720981 0.000000 33 H 2.930104 4.152623 0.000000 34 H 4.416304 5.385344 5.244181 0.000000 35 H 2.803854 7.005398 4.399701 3.489747 0.000000 36 H 7.763240 9.346446 8.018282 5.252140 5.199635 37 H 9.097895 9.409750 9.050648 5.697497 6.828506 38 H 10.983869 10.346046 10.833157 7.058297 8.936544 39 H 9.378772 8.349727 9.754030 4.965094 8.038301 40 H 7.068478 7.169892 7.725762 2.692978 5.585120 41 H 3.358287 5.065762 5.002469 3.154099 4.414044 42 H 3.376724 6.948170 5.218323 6.904248 5.946840 43 H 2.129348 6.938595 3.783322 6.532513 4.530009 44 H 2.971423 5.153164 2.542301 3.533486 2.451457 45 H 4.131068 4.681258 3.705997 2.394673 3.255350 46 H 4.353228 7.438355 6.390414 2.554046 3.054014 47 H 4.500978 8.580181 6.691422 3.838807 2.508830 48 H 3.199621 7.596636 5.773555 3.653524 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264157 0.000000 38 H 4.686525 2.449513 0.000000 39 H 6.303700 4.943408 4.291269 0.000000 40 H 4.768306 4.285666 4.942265 2.466166 0.000000 41 H 8.176537 8.845150 10.139046 7.350633 5.424798 42 H 10.993523 12.213347 13.901173 11.568694 9.467845 43 H 9.609596 11.098040 13.062246 11.487172 9.183578 44 H 5.522778 6.718504 8.684811 7.984454 5.778487 45 H 4.826056 5.501489 7.205761 6.319782 4.273541 46 H 5.800398 6.802817 8.359012 6.286824 3.970111 47 H 5.429833 6.937274 8.818641 7.498621 5.131754 48 H 6.718296 8.072718 9.857297 7.990300 5.624748 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656851 6.245723 4.714965 0.000000 45 H 4.478136 7.181697 6.118548 1.767180 0.000000 46 H 3.372017 6.437113 6.187960 4.651483 4.331310 47 H 4.720725 6.816597 6.074776 4.767094 4.906070 48 H 3.316143 5.104178 4.705438 4.427653 4.776655 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971698224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573192134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000014 0.000026 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2003 991. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000082 0.000005425 0.000002035 2 9 0.000002851 0.000004153 0.000001861 3 9 -0.000002464 -0.000002245 -0.000001232 4 8 -0.000001106 -0.000001283 -0.000000684 5 7 0.000004710 -0.000001187 -0.000000088 6 7 0.000004300 -0.000003471 -0.000000673 7 7 0.000007170 -0.000002879 -0.000000257 8 7 -0.000001483 0.000001278 0.000000268 9 7 -0.000003630 -0.000007197 -0.000003223 10 6 0.000006000 -0.000004576 -0.000000940 11 6 0.000005960 -0.000000865 0.000000841 12 6 0.000002974 0.000000508 0.000000587 13 6 0.000000273 0.000000751 0.000000264 14 6 -0.000001116 0.000003011 0.000001016 15 6 -0.000003809 0.000003282 0.000000733 16 6 -0.000000724 0.000002982 0.000000991 17 6 -0.000000283 0.000003717 0.000001347 18 6 -0.000001042 0.000001607 0.000000546 19 6 -0.000002886 -0.000005863 -0.000002424 20 6 -0.000001593 -0.000000288 -0.000000351 21 6 -0.000000896 -0.000000114 -0.000000205 22 6 -0.000001494 -0.000001864 -0.000000878 23 6 -0.000002725 -0.000003847 -0.000001864 24 6 -0.000003270 -0.000004077 -0.000002065 25 6 -0.000002900 -0.000002245 -0.000001240 26 6 0.000000156 0.000000910 0.000000349 27 6 -0.000001205 -0.000000727 -0.000000402 28 6 -0.000001290 -0.000000613 -0.000000262 29 6 0.000000021 0.000001091 0.000000355 30 6 0.000001374 0.000002698 0.000001210 31 6 0.000001427 0.000002503 0.000001262 32 1 0.000006326 -0.000006382 -0.000001618 33 1 0.000006542 0.000000858 0.000001199 34 1 -0.000001232 -0.000001145 -0.000000540 35 1 -0.000000097 0.000004563 0.000001732 36 1 0.000000052 0.000004592 0.000001733 37 1 0.000000081 0.000001369 0.000000548 38 1 -0.000000840 -0.000001762 -0.000000757 39 1 -0.000004264 -0.000005624 -0.000002693 40 1 -0.000003361 -0.000002426 -0.000001359 41 1 -0.000002154 -0.000002119 -0.000001114 42 1 -0.000000104 0.000001127 0.000000404 43 1 0.000002374 0.000004069 0.000001838 44 1 0.000003919 0.000002214 0.000001343 45 1 0.000002976 0.000000137 0.000000425 46 1 -0.000004812 0.000001718 0.000000015 47 1 -0.000004760 0.000004825 0.000001195 48 1 -0.000004027 0.000003408 0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007197 RMS 0.000002680 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 0.000000052 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.27D-11 DEPred=-4.47D-11 R=-2.85D-01 Trust test=-2.85D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.27118024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50381 0.49619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 -0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 0.00000 2.04120 R39 2.64082 0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 -0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60856 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.086047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102892 6.706429 2 9 0 -1.699285 11.030184 3.033305 3 9 0 2.320451 9.171565 -0.074977 4 8 0 1.177588 8.315615 4.491152 5 7 0 1.079822 11.286296 4.981162 6 7 0 2.364984 11.070301 5.328399 7 7 0 2.159974 13.023997 4.212447 8 7 0 -0.480229 7.326215 6.511738 9 7 0 3.576361 4.014571 12.029169 10 6 0 2.968581 12.139619 4.846986 11 6 0 0.978601 12.447413 4.314597 12 6 0 0.046874 10.313650 5.240526 13 6 0 0.063546 9.133609 4.239017 14 6 0 -1.257824 8.318814 4.395545 15 6 0 -1.261707 7.089062 3.486862 16 6 0 -1.427502 7.895021 5.824002 17 6 0 -2.170436 7.374861 8.072039 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820367 4.524930 11.313508 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208765 6.272163 10.078874 22 6 0 0.686834 5.661152 10.934428 23 6 0 1.889664 5.153216 10.432858 24 6 0 2.180739 5.263787 9.070525 25 6 0 1.275238 5.874537 8.223240 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221028 9.172608 1.994437 28 6 0 1.316985 9.629086 0.693067 29 6 0 0.422673 10.534031 0.153053 30 6 0 -0.605854 11.000341 0.960007 31 6 0 -0.699052 10.542213 2.258818 32 1 0 4.029051 12.289123 4.964838 33 1 0 0.039472 12.822853 3.943730 34 1 0 0.993771 7.855477 5.327944 35 1 0 -2.085064 8.974364 4.124942 36 1 0 -2.727309 7.232112 8.981718 37 1 0 -1.126462 6.675099 10.482848 38 1 0 0.465421 5.580149 11.988537 39 1 0 3.109643 4.870314 8.684114 40 1 0 1.494052 5.954948 7.169054 41 1 0 1.937976 8.466350 2.381138 42 1 0 0.532962 10.865629 -0.868450 43 1 0 -1.330834 11.713236 0.596387 44 1 0 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6.242772 9.474707 4.991696 5.951219 18 C 2.538429 6.274704 8.761423 4.098530 5.466546 19 C 8.171746 11.458942 12.310107 7.975749 9.425719 20 C 3.975516 7.546842 9.489555 4.772253 6.241997 21 C 4.688369 8.631365 10.858368 6.109035 7.265580 22 C 6.059779 9.846208 11.670419 6.985901 8.199882 23 C 6.749153 10.108051 11.258211 6.768434 8.245696 24 C 6.283957 9.206190 9.946379 5.593803 7.362440 25 C 4.971843 7.897082 8.990176 4.460592 6.311608 26 C 5.203818 2.363852 3.615359 2.349414 2.870371 27 C 6.352173 3.613595 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740382 3.611749 2.347312 4.930554 4.930354 30 C 6.833071 2.344152 3.602620 4.780941 4.369550 31 C 5.530499 1.355880 4.054957 3.669173 3.336047 32 H 8.282702 6.174916 6.167513 4.913653 3.115106 33 H 6.210100 2.658159 5.889379 4.680830 2.125935 34 H 4.140271 4.753597 5.716968 0.972490 3.449374 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132026 10.548226 6.048750 6.850919 37 H 4.410670 8.648154 11.383374 6.625734 7.509951 38 H 6.753321 10.704439 12.722727 8.012537 9.057644 39 H 7.106748 9.643725 9.790059 5.760544 7.680941 40 H 4.914954 7.284219 7.969036 3.583861 5.777693 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890159 43 H 7.268915 2.557516 4.499190 5.745015 5.021931 44 H 3.696886 2.323566 6.410416 3.345464 2.051494 45 H 3.624439 3.890424 6.706647 2.569673 2.057495 46 H 4.224062 4.805363 5.410000 2.566734 5.213230 47 H 3.538584 4.577028 6.401584 3.903020 5.931652 48 H 4.648406 3.725025 4.678878 3.271172 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849094 6.687460 0.000000 9 N 9.805666 12.011538 7.606901 0.000000 10 C 1.318912 1.355953 6.150979 10.861379 0.000000 11 C 2.201430 1.318531 5.760407 11.720743 2.082834 12 C 2.440057 3.587216 3.289161 9.910669 3.467768 13 C 3.199085 4.419370 2.954256 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691609 6.888964 3.133182 10.287391 6.727065 16 C 4.971014 6.463241 1.301480 8.865701 6.188434 17 C 6.461723 8.097013 2.300805 7.744424 7.714491 18 C 5.739146 7.616698 1.376340 6.843815 7.043548 19 C 8.880923 11.094833 6.465147 1.159381 9.991065 20 C 6.218564 8.288063 2.455723 5.377841 7.513916 21 C 7.225879 9.252737 3.729501 4.819497 8.479105 22 C 7.968855 10.078028 4.867716 3.501293 9.177900 23 C 7.829006 10.035725 5.070848 2.586439 9.009765 24 C 6.910359 9.155446 4.228682 3.501696 8.107776 25 C 6.046786 8.245240 2.849258 4.820761 7.315583 26 C 3.623611 4.165873 4.410382 11.311540 4.260288 27 C 4.003146 4.542509 5.168119 11.526005 4.471480 28 C 4.966055 4.962065 6.510770 12.850477 5.126947 29 C 5.553770 5.069204 7.179011 13.910113 5.576071 30 C 5.283334 4.724760 6.658581 13.741116 5.402142 31 C 4.369156 4.260275 5.336465 12.503961 4.764646 32 H 2.094474 2.144663 6.881640 10.889349 1.077422 33 H 3.224400 2.146904 6.089153 12.468751 3.140440 34 H 3.495042 5.414606 1.963202 8.144246 4.741842 35 H 5.064009 5.867498 3.314919 10.914581 6.006623 36 H 7.349142 8.954183 3.340512 7.705568 8.580373 37 H 7.620783 9.509315 4.075694 5.620148 8.853999 38 H 8.837848 10.897245 5.825661 3.482906 10.014700 39 H 7.089089 9.347738 4.861877 3.484181 8.221085 40 H 5.505758 7.691321 2.492032 5.632210 6.768781 41 H 3.955912 4.916820 4.920313 10.751146 4.542626 42 H 6.465224 5.755105 8.247496 14.918038 6.342042 43 H 6.038574 5.194201 7.413560 14.630739 6.060888 44 H 3.283481 3.900035 3.763851 10.634504 4.106971 45 H 2.617361 4.195218 2.695287 8.931447 3.813702 46 H 5.622708 7.073838 2.924806 9.531978 6.710786 47 H 6.652380 7.841616 3.442803 10.485829 7.718586 48 H 5.881079 6.795666 4.132933 11.228231 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438653 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503898 1.499627 2.477758 17 C 7.054473 4.644395 4.772413 3.903911 4.683089 18 C 6.703016 4.263462 4.238713 3.656581 4.326138 19 C 10.730452 8.836439 8.881915 8.881634 9.192089 20 C 7.544264 5.242706 5.250234 4.912799 5.438259 21 C 8.530560 6.309404 6.508914 6.131031 6.725373 22 C 9.484758 7.380772 7.568023 7.321329 7.829558 23 C 9.563915 7.548925 7.585638 7.508452 7.869276 24 C 8.698763 6.687554 6.542285 6.558380 6.808771 25 C 7.652985 5.487366 5.288079 5.200206 5.508579 26 C 3.288777 2.527655 1.516856 2.516161 3.004354 27 C 4.020730 3.635617 2.525752 3.555136 3.568258 28 C 4.601408 4.770869 3.793463 4.696253 4.572380 29 C 4.613950 5.106092 4.334196 5.072474 5.081263 30 C 3.982184 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119503 6.636151 7.564204 33 H 1.077247 2.824506 3.701121 4.708872 5.897300 34 H 4.702444 2.635691 1.919558 2.480671 3.010674 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919290 5.584664 5.822180 4.936931 5.688752 37 H 8.706217 6.488274 6.815117 6.306688 7.009528 38 H 10.310773 8.253294 8.534849 8.253690 8.805582 39 H 9.002581 7.132234 6.871192 7.025578 7.144437 40 H 7.110958 4.981147 4.553609 4.566513 4.736978 41 H 4.528524 3.894212 2.722211 3.780573 3.654793 42 H 5.437335 6.153093 5.413544 6.115784 6.037552 43 H 4.438197 5.042316 4.676273 5.095197 5.453679 44 H 2.639865 1.086321 2.183122 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846150 4.212737 46 H 6.182661 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818006 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188266 6.530936 10.535839 7.363984 28 C 6.071711 8.467163 7.875493 11.878819 8.740170 29 C 6.522820 8.911504 8.508112 12.900155 9.518451 30 C 5.828942 8.134680 7.910537 12.683254 9.047373 31 C 4.499866 6.781639 6.560178 11.427223 7.714895 32 H 7.058347 8.499312 7.730605 10.101942 8.036078 33 H 5.474573 7.183817 7.018312 11.441265 8.011379 34 H 2.471882 4.215833 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848316 7.103291 6.269610 9.803093 6.921673 42 H 7.580029 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683997 8.601408 13.555844 9.809055 44 H 3.044836 4.662677 4.599777 9.536084 5.744268 45 H 2.631269 3.929357 3.454792 7.854782 4.314316 46 H 2.745178 4.782780 4.140795 8.473188 5.014643 47 H 2.699151 4.526660 4.395809 9.381785 5.560730 48 H 3.427843 5.713710 5.375099 10.150638 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015666 9.054206 9.000452 7.886279 6.675580 27 C 8.707182 9.619726 9.370675 8.140697 7.048277 28 C 10.084157 11.001230 10.734286 9.485974 8.414386 29 C 10.820544 11.834390 11.695283 10.506549 9.357653 30 C 10.279450 11.387144 11.408391 10.317638 9.086635 31 C 8.923396 10.050455 10.127077 9.085941 7.826835 32 H 8.961934 9.525567 9.241072 8.344356 7.703739 33 H 8.978483 10.028903 10.215446 9.381286 8.253509 34 H 5.150176 6.028427 5.845082 4.704536 3.519387 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088083 8.706859 7.420461 6.425486 42 H 11.895125 12.900317 12.735457 11.527316 10.398115 43 H 10.990081 12.147996 12.254046 11.213276 9.952432 44 H 6.707662 7.877603 8.207153 7.446417 6.198560 45 H 5.309622 6.355454 6.568354 5.797428 4.631599 46 H 6.363193 7.338797 7.212701 6.061485 4.841792 47 H 6.749457 7.894708 8.044350 7.084322 5.783776 48 H 7.780925 8.868493 8.852809 7.736621 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140969 5.140131 5.716566 6.264151 6.259551 33 H 3.391191 4.303500 4.732758 4.444635 3.555362 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235021 8.256935 9.529088 9.938329 9.113066 37 H 8.325887 9.154309 10.513623 11.135342 10.472022 38 H 10.034657 10.647007 12.029410 12.830490 12.335096 39 H 8.102679 8.174863 9.471872 10.586619 10.537741 40 H 5.847131 6.099553 7.447754 8.446308 8.271509 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196978 5.175518 5.236261 4.262823 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360046 3.611985 4.716920 5.485407 5.324399 47 H 3.996065 4.611343 5.522889 5.913112 5.448199 48 H 2.664160 3.039035 3.795497 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720944 0.000000 33 H 2.930130 4.152623 0.000000 34 H 4.416303 5.385350 5.244192 0.000000 35 H 2.803854 7.005388 4.399699 3.489749 0.000000 36 H 7.763245 9.346501 8.018277 5.252150 5.199634 37 H 9.097907 9.409836 9.050654 5.697517 6.828507 38 H 10.983875 10.346118 10.833149 7.058312 8.936543 39 H 9.378754 8.349674 9.753977 4.965077 8.038300 40 H 7.068460 7.169837 7.725713 2.692950 5.585120 41 H 3.358287 5.065738 5.002512 3.154101 4.414043 42 H 3.376724 6.948109 5.218365 6.904249 5.946840 43 H 2.129348 6.938543 3.783344 6.532513 4.530009 44 H 2.971427 5.153165 2.542292 3.533479 2.451455 45 H 4.131068 4.681265 3.705989 2.394665 3.255358 46 H 4.353230 7.438351 6.390433 2.554053 3.054014 47 H 4.500979 8.580174 6.691430 3.838813 2.508830 48 H 3.199623 7.596617 5.773576 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303703 4.943408 4.291269 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845171 10.139067 7.350631 5.424790 42 H 10.993526 12.213361 13.901186 11.568689 9.467838 43 H 9.609599 11.098049 13.062250 11.487156 9.183563 44 H 5.522785 6.718513 8.684804 7.984400 5.778434 45 H 4.826086 5.501520 7.205769 6.319719 4.273475 46 H 5.800390 6.802818 8.359024 6.286867 3.970156 47 H 5.429817 6.937263 8.818644 7.498669 5.131803 48 H 6.718287 8.072716 9.857304 7.990333 5.624780 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478133 7.181695 6.118548 1.767180 0.000000 46 H 3.372017 6.437115 6.187962 4.651480 4.331313 47 H 4.720724 6.816599 6.074779 4.767091 4.906076 48 H 3.316143 5.104181 4.705441 4.427652 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972504286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573998175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000010 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3189 386. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000139 0.000005410 0.000002027 2 9 0.000002830 0.000004131 0.000001910 3 9 -0.000002518 -0.000002216 -0.000001192 4 8 -0.000001050 -0.000001263 -0.000000590 5 7 0.000004891 -0.000001223 0.000000172 6 7 0.000003992 -0.000003360 -0.000000888 7 7 0.000007244 -0.000002566 -0.000000396 8 7 -0.000001474 0.000001249 0.000000110 9 7 -0.000003552 -0.000007248 -0.000003195 10 6 0.000006081 -0.000004840 -0.000000665 11 6 0.000005759 -0.000001298 0.000000663 12 6 0.000003086 0.000000723 0.000000601 13 6 0.000000255 0.000000848 0.000000307 14 6 -0.000001092 0.000003028 0.000001054 15 6 -0.000003834 0.000003255 0.000000722 16 6 -0.000000827 0.000003000 0.000001036 17 6 -0.000000344 0.000003825 0.000001415 18 6 -0.000001085 0.000001584 0.000000496 19 6 -0.000003267 -0.000005640 -0.000002701 20 6 -0.000001566 -0.000000297 -0.000000345 21 6 -0.000000875 -0.000000133 -0.000000050 22 6 -0.000001260 -0.000001940 -0.000000934 23 6 -0.000002605 -0.000003905 -0.000001800 24 6 -0.000003368 -0.000004109 -0.000001854 25 6 -0.000002738 -0.000002347 -0.000001240 26 6 0.000000217 0.000000836 0.000000315 27 6 -0.000001237 -0.000000715 -0.000000377 28 6 -0.000001231 -0.000000642 -0.000000344 29 6 0.000000038 0.000001070 0.000000359 30 6 0.000001324 0.000002716 0.000001220 31 6 0.000001453 0.000002484 0.000001259 32 1 0.000006362 -0.000006327 -0.000001598 33 1 0.000006571 0.000000920 0.000001152 34 1 -0.000001236 -0.000001115 -0.000000623 35 1 -0.000000083 0.000004549 0.000001722 36 1 0.000000057 0.000004573 0.000001768 37 1 0.000000069 0.000001428 0.000000543 38 1 -0.000000843 -0.000001723 -0.000000798 39 1 -0.000004318 -0.000005630 -0.000002705 40 1 -0.000003396 -0.000002440 -0.000001384 41 1 -0.000002156 -0.000002092 -0.000001099 42 1 -0.000000094 0.000001125 0.000000398 43 1 0.000002361 0.000004070 0.000001835 44 1 0.000003938 0.000002207 0.000001370 45 1 0.000002960 0.000000079 0.000000348 46 1 -0.000004816 0.000001725 0.000000008 47 1 -0.000004747 0.000004841 0.000001201 48 1 -0.000004013 0.000003390 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007248 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000054 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -3.27D-11 DEPred=-3.09D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.78519973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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=-1.175611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902423 8.102919 6.706440 2 9 0 -1.699300 11.030170 3.033286 3 9 0 2.320468 9.171566 -0.074963 4 8 0 1.177590 8.315638 4.491165 5 7 0 1.079805 11.286310 4.981168 6 7 0 2.364958 11.070328 5.328448 7 7 0 2.159972 13.023999 4.212450 8 7 0 -0.480229 7.326213 6.511737 9 7 0 3.576358 4.014531 12.029145 10 6 0 2.968565 12.139638 4.847032 11 6 0 0.978599 12.447412 4.314575 12 6 0 0.046853 10.313665 5.240522 13 6 0 0.063542 9.133619 4.239019 14 6 0 -1.257822 8.318813 4.395545 15 6 0 -1.261691 7.089057 3.486868 16 6 0 -1.427501 7.895026 5.824003 17 6 0 -2.170424 7.374888 8.072050 18 6 0 -0.877050 7.027944 7.795435 19 6 0 2.820365 4.524900 11.313489 20 6 0 0.069211 6.385527 8.712600 21 6 0 -0.208742 6.272193 10.078879 22 6 0 0.686857 5.661172 10.934427 23 6 0 1.889664 5.153196 10.432845 24 6 0 2.180720 5.263739 9.070506 25 6 0 1.275221 5.874499 8.223226 26 6 0 0.192236 9.629930 2.811445 27 6 0 1.221035 9.172614 1.994445 28 6 0 1.316994 9.629083 0.693072 29 6 0 0.422676 10.534016 0.153047 30 6 0 -0.605859 11.000322 0.959993 31 6 0 -0.699060 10.542203 2.258807 32 1 0 4.029030 12.289150 4.964914 33 1 0 0.039479 12.822839 3.943673 34 1 0 0.993771 7.855495 5.327954 35 1 0 -2.085067 8.974355 4.124936 36 1 0 -2.727293 7.232148 8.981732 37 1 0 -1.126420 6.675161 10.482860 38 1 0 0.465459 5.580192 11.988541 39 1 0 3.109608 4.870235 8.684085 40 1 0 1.494019 5.954888 7.169034 41 1 0 1.937987 8.466365 2.381155 42 1 0 0.532967 10.865608 -0.868457 43 1 0 -1.330845 11.713208 0.596364 44 1 0 -0.907628 10.831399 5.208759 45 1 0 0.198720 9.920714 6.242959 46 1 0 -0.410883 6.452191 3.721453 47 1 0 -2.176906 6.517069 3.627405 48 1 0 -1.196947 7.386865 2.441885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848542 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647494 4.215519 4.784173 0.000000 5 N 5.382255 3.403422 5.619240 3.012400 0.000000 6 N 6.200780 4.667716 5.727489 3.114354 1.348655 7 N 7.487647 4.501085 5.766187 4.817823 2.185693 8 N 2.551119 5.225424 7.391471 2.794644 4.523131 9 N 9.328489 12.568900 13.216721 9.004151 10.430029 10 C 7.363490 5.129284 5.784074 4.237595 2.076915 11 C 6.297457 3.289593 5.639134 4.140331 1.342664 12 C 3.966679 2.904191 5.893055 2.414997 1.442321 13 C 3.993427 2.856276 4.868839 1.404910 2.493522 14 C 2.844566 3.066286 5.789369 2.437290 3.822759 15 C 3.753074 3.991192 5.464005 2.909159 5.033137 16 C 1.731274 4.206080 7.104550 2.956327 4.300902 17 C 1.711941 6.242771 9.474702 4.991687 5.951197 18 C 2.538428 6.274709 8.761415 4.098524 5.466539 19 C 8.171746 11.458957 12.310088 7.975745 9.425736 20 C 3.975516 7.546851 9.489544 4.772248 6.241999 21 C 4.688371 8.631367 10.858350 6.109020 7.265560 22 C 6.059780 9.846213 11.670400 6.985888 8.199870 23 C 6.749153 10.108065 11.258194 6.768430 8.245710 24 C 6.283955 9.206210 9.946368 5.593810 7.362476 25 C 4.971841 7.897101 8.990169 4.460602 6.311641 26 C 5.203812 2.363852 3.615359 2.349413 2.870378 27 C 6.352169 3.613594 2.343332 2.640058 3.661718 28 C 7.502882 4.066654 1.343935 4.021204 4.603306 29 C 7.740379 3.611749 2.347312 4.930554 4.930367 30 C 6.833067 2.344152 3.602620 4.780941 4.369566 31 C 5.530493 1.355880 4.054957 3.669173 3.336061 32 H 8.282662 6.174949 6.167567 4.913649 3.115106 33 H 6.210098 2.658161 5.889325 4.680802 2.125935 34 H 4.140261 4.753598 5.716965 0.972490 3.449370 35 H 2.844579 2.359426 6.089892 3.348576 4.011817 36 H 2.442513 7.132023 10.548221 6.048740 6.850893 37 H 4.410673 8.648148 11.383353 6.625711 7.509909 38 H 6.753324 10.704441 12.722703 8.012518 9.057620 39 H 7.106746 9.643751 9.790052 5.760562 7.680996 40 H 4.914950 7.284243 7.969036 3.583888 5.777750 41 H 6.501519 4.497581 2.583818 2.247902 3.930475 42 H 8.764326 4.498188 2.587387 5.970213 5.890174 43 H 7.268911 2.557516 4.499190 5.745015 5.021950 44 H 3.696871 2.323561 6.410411 3.345464 2.051495 45 H 3.624400 3.890421 6.706652 2.569676 2.057493 46 H 4.224076 4.805360 5.409996 2.566737 5.213227 47 H 3.538609 4.577026 6.401583 3.903022 5.931653 48 H 4.648420 3.725021 4.678877 3.271176 5.180466 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849088 6.687462 0.000000 9 N 9.805666 12.011552 7.606900 0.000000 10 C 1.318912 1.355953 6.150974 10.861378 0.000000 11 C 2.201429 1.318532 5.760415 11.720768 2.082834 12 C 2.440057 3.587216 3.289175 9.910695 3.467767 13 C 3.199095 4.419364 2.954260 9.961475 4.224332 14 C 4.643885 5.818386 2.463366 10.008395 5.715320 15 C 5.691618 6.888961 3.133170 10.287367 6.727070 16 C 4.971001 6.463237 1.301480 8.865699 6.188424 17 C 6.461680 8.096993 2.300805 7.744424 7.714453 18 C 5.739120 7.616690 1.376340 6.843814 7.043525 19 C 8.880920 11.094844 6.465145 1.159381 9.991060 20 C 6.218544 8.288060 2.455723 5.377840 7.513898 21 C 7.225830 9.252712 3.729499 4.819497 8.479057 22 C 7.968814 10.078009 4.867714 3.501292 9.177859 23 C 7.828998 10.035732 5.070847 2.586439 9.009756 24 C 6.910384 9.155478 4.228681 3.501695 8.107800 25 C 6.046809 8.245269 2.849258 4.820760 7.315604 26 C 3.623640 4.165874 4.410383 11.311541 4.260310 27 C 4.003181 4.542502 5.168116 11.525995 4.471504 28 C 4.966097 4.962065 6.510766 12.850465 5.126983 29 C 5.553815 5.069217 7.179009 13.910107 5.576115 30 C 5.283375 4.724782 6.658582 13.741118 5.402186 31 C 4.369189 4.260293 5.336468 12.503967 4.764680 32 H 2.094475 2.144664 6.881630 10.889334 1.077422 33 H 3.224400 2.146905 6.089167 12.468788 3.140440 34 H 3.495040 5.414592 1.963200 8.144244 4.741833 35 H 5.064016 5.867506 3.314920 10.914582 6.006632 36 H 7.349090 8.954158 3.340512 7.705569 8.580326 37 H 7.620707 9.509268 4.075691 5.620148 8.853925 38 H 8.837790 10.897213 5.825659 3.482906 10.014641 39 H 7.089143 9.347791 4.861877 3.484180 8.221137 40 H 5.505817 7.691373 2.492033 5.632210 6.768834 41 H 3.955940 4.916802 4.920307 10.751130 4.542639 42 H 6.465272 5.755121 8.247493 14.918030 6.342090 43 H 6.038614 5.194232 7.413562 14.630746 6.060935 44 H 3.283478 3.900039 3.763875 10.634542 4.106970 45 H 2.617351 4.195219 2.695301 8.931482 3.813696 46 H 5.622713 7.073827 2.924791 9.531947 6.710786 47 H 6.652386 7.841616 3.442789 10.485798 7.718591 48 H 5.881097 6.795666 4.132923 11.228206 6.762031 11 12 13 14 15 11 C 0.000000 12 C 2.505674 0.000000 13 C 3.438643 1.547836 0.000000 14 C 4.696111 2.528951 1.560260 0.000000 15 C 5.866513 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892055 2.503896 1.499626 2.477758 17 C 7.054464 4.644381 4.772406 3.903911 4.683096 18 C 6.703018 4.263465 4.238711 3.656580 4.326134 19 C 10.730476 8.836464 8.881920 8.881629 9.192066 20 C 7.544273 5.242718 5.250235 4.912797 5.438248 21 C 8.530551 6.309399 6.508906 6.131028 6.725368 22 C 9.484757 7.380776 7.568018 7.321325 7.829548 23 C 9.563935 7.548947 7.585642 7.508448 7.869256 24 C 8.698800 6.687594 6.542299 6.558376 6.808743 25 C 7.653020 5.487404 5.288094 5.200204 5.508553 26 C 3.288765 2.527656 1.516856 2.516161 3.004353 27 C 4.020707 3.635618 2.525752 3.555135 3.568257 28 C 4.601388 4.770871 3.793463 4.696253 4.572378 29 C 4.613941 5.106094 4.334196 5.072473 5.081259 30 C 3.982185 4.384115 3.832061 4.406650 4.702468 31 C 3.266580 3.082084 2.546941 3.133899 3.707952 32 H 3.122998 4.453789 5.119511 6.636156 7.564213 33 H 1.077247 2.824505 3.701102 4.708867 5.897285 34 H 4.702432 2.635696 1.919559 2.480669 3.010670 35 H 4.635098 2.753791 2.157522 1.089632 2.153933 36 H 7.919278 5.584647 5.822172 4.936932 5.688761 37 H 8.706189 6.488251 6.815100 6.306684 7.009531 38 H 10.310761 8.253288 8.534839 8.253686 8.805576 39 H 9.002634 7.132287 6.871213 7.025575 7.144402 40 H 7.111010 4.981203 4.553634 4.566510 4.736943 41 H 4.528496 3.894212 2.722211 3.780573 3.654794 42 H 5.437327 6.153095 5.413544 6.115784 6.037548 43 H 4.438207 5.042318 4.676273 5.095196 5.453675 44 H 2.639870 1.086321 2.183122 2.664027 4.134658 45 H 3.272779 1.087361 2.157212 2.846144 4.212733 46 H 6.182647 4.174694 2.771824 2.157773 1.088349 47 H 6.752658 4.686299 3.498573 2.163571 1.088366 48 H 5.817998 4.236220 2.805293 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715994 6.598283 5.684436 0.000000 20 C 3.586464 2.530831 1.466050 4.218460 0.000000 21 C 4.714120 3.015211 2.496380 3.708475 1.398863 22 C 5.964649 4.392503 3.763926 2.446765 2.417165 23 C 6.305762 5.195535 4.257384 1.427058 2.791403 24 C 5.521114 4.938250 3.753422 2.446631 2.417638 25 C 4.140471 3.761182 2.479054 3.709261 1.398248 26 C 3.835224 6.192038 5.723098 10.259295 6.735348 27 C 4.828301 7.188261 6.530930 10.535829 7.363978 28 C 6.071710 8.467159 7.875487 11.878808 8.740163 29 C 6.522819 8.911501 8.508109 12.900150 9.518448 30 C 5.828941 8.134678 7.910537 12.683256 9.047374 31 C 4.499866 6.781636 6.560178 11.427229 7.714897 32 H 7.058335 8.499265 7.730573 10.101924 8.036049 33 H 5.474579 7.183825 7.018327 11.441299 8.011401 34 H 2.471878 4.215823 3.205194 7.089142 3.804135 35 H 2.117587 4.259728 4.326705 9.774262 5.691187 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825315 2.718744 2.721929 4.570632 2.155746 38 H 6.851517 5.050517 4.634702 2.667380 3.396670 39 H 6.157498 5.875934 4.619398 2.667712 3.397195 40 H 3.756131 4.032366 2.676900 4.580455 2.144324 41 H 4.848313 7.103284 6.269602 9.803078 6.921663 42 H 7.580028 9.971264 9.580127 13.922521 10.586919 43 H 6.474262 8.683996 8.601409 13.555851 9.809058 44 H 3.044845 4.662677 4.599793 9.536121 5.744292 45 H 2.631259 3.929331 3.454790 7.854815 4.314330 46 H 2.745178 4.782786 4.140788 8.473159 5.014627 47 H 2.699152 4.526672 4.395804 9.381756 5.560716 48 H 3.427843 5.713716 5.375095 10.150616 6.475160 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015657 9.054199 9.000452 7.886287 6.675588 27 C 8.707168 9.619712 9.370666 8.140696 7.048277 28 C 10.084143 11.001215 10.734276 9.485971 8.414384 29 C 10.820534 11.834380 11.695278 10.506550 9.357655 30 C 10.279445 11.387141 11.408394 10.317646 9.086643 31 C 8.923391 10.050453 10.127082 9.085953 7.826847 32 H 8.961871 9.525508 9.241050 8.344372 7.703753 33 H 8.978493 10.028919 10.215477 9.381329 8.253549 34 H 5.150161 6.028415 5.845079 4.704544 3.519397 35 H 6.802331 8.064112 8.377915 7.511608 6.139757 36 H 2.910042 4.235257 5.267263 5.288771 4.294026 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287206 9.088063 8.706844 7.420455 6.425482 42 H 11.895115 12.900307 12.735451 11.527316 10.398116 43 H 10.990079 12.147996 12.254052 11.213287 9.952443 44 H 6.707672 7.877621 8.207186 7.446463 6.198604 45 H 5.309615 6.355458 6.568383 5.797478 4.631648 46 H 6.363185 7.338783 7.212675 6.061451 4.841759 47 H 6.749455 7.894698 8.044324 7.084284 5.783740 48 H 7.780920 8.868483 8.852790 7.736595 6.467052 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140999 5.140168 5.716618 6.264212 6.259606 33 H 3.391157 4.303454 4.732708 4.444592 3.555331 34 H 3.181806 3.591481 4.973150 5.854937 5.614966 35 H 2.709455 3.938097 4.876513 4.949467 4.038498 36 H 7.235015 8.256930 9.529084 9.938326 9.113063 37 H 8.325871 9.154290 10.513605 11.135327 10.472011 38 H 10.034646 10.646988 12.029391 12.830477 12.335089 39 H 8.102693 8.174867 9.471873 10.586625 10.537754 40 H 5.847149 6.099562 7.447760 8.446317 8.271523 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898334 4.196974 5.175513 5.236255 4.262817 45 H 3.443818 4.433357 5.668935 6.124812 5.451846 46 H 3.360043 3.611982 4.716915 5.485402 5.324394 47 H 3.996064 4.611343 5.522887 5.913109 5.448196 48 H 2.664159 3.039035 3.795495 4.215034 3.949995 31 32 33 34 35 31 C 0.000000 32 H 5.720985 0.000000 33 H 2.930105 4.152623 0.000000 34 H 4.416304 5.385341 5.244179 0.000000 35 H 2.803854 7.005399 4.399702 3.489748 0.000000 36 H 7.763241 9.346443 8.018285 5.252139 5.199635 37 H 9.097896 9.409744 9.050649 5.697495 6.828506 38 H 10.983869 10.346038 10.833158 7.058296 8.936544 39 H 9.378772 8.349723 9.754031 4.965094 8.038301 40 H 7.068478 7.169889 7.725762 2.692978 5.585120 41 H 3.358286 5.065763 5.002466 3.154098 4.414044 42 H 3.376724 6.948176 5.218322 6.904248 5.946841 43 H 2.129348 6.938601 3.783324 6.532513 4.530010 44 H 2.971422 5.153164 2.542300 3.533487 2.451457 45 H 4.131068 4.681257 3.705996 2.394674 3.255348 46 H 4.353226 7.438354 6.390412 2.554048 3.054014 47 H 4.500977 8.580181 6.691422 3.838808 2.508830 48 H 3.199619 7.596638 5.773554 3.653526 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264158 0.000000 38 H 4.686526 2.449513 0.000000 39 H 6.303700 4.943408 4.291269 0.000000 40 H 4.768306 4.285666 4.942265 2.466166 0.000000 41 H 8.176537 8.845148 10.139044 7.350631 5.424796 42 H 10.993523 12.213346 13.901173 11.568692 9.467844 43 H 9.609597 11.098041 13.062247 11.487172 9.183578 44 H 5.522781 6.718507 8.684814 7.984457 5.778490 45 H 4.826056 5.501489 7.205762 6.319786 4.273545 46 H 5.800399 6.802818 8.359013 6.286823 3.970111 47 H 5.429833 6.937275 8.818641 7.498620 5.131752 48 H 6.718296 8.072718 9.857297 7.990300 5.624749 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656850 6.245722 4.714964 0.000000 45 H 4.478137 7.181698 6.118548 1.767179 0.000000 46 H 3.372015 6.437110 6.187957 4.651483 4.331311 47 H 4.720725 6.816596 6.074775 4.767095 4.906069 48 H 3.316145 5.104177 4.705435 4.427652 4.776655 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389275 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971674519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573168447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000009 0.000012 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005428 0.000002084 2 9 0.000002775 0.000004173 0.000001922 3 9 -0.000002533 -0.000002221 -0.000001180 4 8 -0.000001008 -0.000001280 -0.000000667 5 7 0.000004462 -0.000001128 -0.000000036 6 7 0.000004749 -0.000003681 -0.000000588 7 7 0.000006938 -0.000003208 -0.000000001 8 7 -0.000001377 0.000001170 0.000000431 9 7 -0.000003601 -0.000007201 -0.000003209 10 6 0.000005834 -0.000004290 -0.000001149 11 6 0.000006383 -0.000000414 0.000000483 12 6 0.000002859 0.000000326 0.000000604 13 6 0.000000282 0.000000605 0.000000336 14 6 -0.000001081 0.000003052 0.000000983 15 6 -0.000003826 0.000003304 0.000000754 16 6 -0.000000771 0.000002975 0.000001052 17 6 -0.000000239 0.000003726 0.000001333 18 6 -0.000001045 0.000001628 0.000000450 19 6 -0.000002995 -0.000005819 -0.000002493 20 6 -0.000001622 -0.000000280 -0.000000308 21 6 -0.000000923 -0.000000095 -0.000000276 22 6 -0.000001515 -0.000001854 -0.000000897 23 6 -0.000002618 -0.000003898 -0.000001822 24 6 -0.000003288 -0.000004063 -0.000002063 25 6 -0.000002911 -0.000002234 -0.000001248 26 6 0.000000193 0.000000896 0.000000406 27 6 -0.000001054 -0.000000806 -0.000000533 28 6 -0.000001272 -0.000000605 -0.000000336 29 6 -0.000000006 0.000001088 0.000000413 30 6 0.000001431 0.000002691 0.000001138 31 6 0.000001312 0.000002694 0.000001110 32 1 0.000006232 -0.000006427 -0.000001604 33 1 0.000006560 0.000000819 0.000001239 34 1 -0.000001291 -0.000001130 -0.000000546 35 1 -0.000000129 0.000004603 0.000001709 36 1 0.000000077 0.000004588 0.000001706 37 1 0.000000102 0.000001360 0.000000543 38 1 -0.000000847 -0.000001771 -0.000000732 39 1 -0.000004251 -0.000005619 -0.000002696 40 1 -0.000003361 -0.000002425 -0.000001345 41 1 -0.000002153 -0.000002121 -0.000001087 42 1 -0.000000101 0.000001118 0.000000431 43 1 0.000002393 0.000004047 0.000001868 44 1 0.000003821 0.000002269 0.000001331 45 1 0.000002996 0.000000056 0.000000523 46 1 -0.000004788 0.000001709 0.000000026 47 1 -0.000004762 0.000004835 0.000001204 48 1 -0.000004018 0.000003409 0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007201 RMS 0.000002681 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 0.000000071 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= -4.55D-13 DEPred=-1.18D-11 R= 3.87D-02 Trust test= 3.87D-02 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-9.27963282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29787 0.70213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 0.00000 -0.00000 2.49166 R13 2.45944 0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 0.00000 -0.00000 2.64230 R35 2.60988 0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 -0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60856 0.00000 -0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 -0.00000 0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 -0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 -0.00000 0.00000 -0.00000 1.91831 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 0.00000 -0.00000 1.98582 A40 2.15074 -0.00000 -0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 -0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 -0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 -0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 -0.00000 0.00000 2.09508 A59 2.09436 -0.00000 -0.00000 0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 0.00000 -0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 -0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 -0.00000 0.00000 2.08210 A65 2.09281 -0.00000 -0.00000 0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 0.00000 2.10358 A67 2.13474 0.00000 -0.00000 0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 0.00000 2.04485 A69 2.08940 -0.00000 -0.00000 0.00000 -0.00000 2.08940 A70 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 -0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 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0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 -0.00000 -0.00000 -3.13688 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 0.000021 0.000004 NO Predicted change in Energy=-3.107266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902430 8.102900 6.706432 2 9 0 -1.699290 11.030180 3.033299 3 9 0 2.320457 9.171565 -0.074972 4 8 0 1.177588 8.315622 4.491156 5 7 0 1.079817 11.286300 4.981164 6 7 0 2.364976 11.070309 5.328414 7 7 0 2.159974 13.023997 4.212448 8 7 0 -0.480229 7.326215 6.511738 9 7 0 3.576360 4.014559 12.029161 10 6 0 2.968576 12.139624 4.847000 11 6 0 0.978600 12.447413 4.314591 12 6 0 0.046867 10.313655 5.240525 13 6 0 0.063545 9.133612 4.239017 14 6 0 -1.257823 8.318814 4.395545 15 6 0 -1.261702 7.089061 3.486863 16 6 0 -1.427502 7.895023 5.824002 17 6 0 -2.170432 7.374869 8.072042 18 6 0 -0.877053 7.027937 7.795433 19 6 0 2.820366 4.524921 11.313502 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208758 6.272172 10.078876 22 6 0 0.686841 5.661158 10.934427 23 6 0 1.889664 5.153210 10.432854 24 6 0 2.180733 5.263773 9.070519 25 6 0 1.275233 5.874526 8.223236 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221030 9.172609 1.994439 28 6 0 1.316988 9.629085 0.693069 29 6 0 0.422675 10.534026 0.153051 30 6 0 -0.605855 11.000335 0.960002 31 6 0 -0.699054 10.542210 2.258815 32 1 0 4.029045 12.289131 4.964861 33 1 0 0.039474 12.822849 3.943713 34 1 0 0.993771 7.855483 5.327948 35 1 0 -2.085065 8.974362 4.124941 36 1 0 -2.727304 7.232123 8.981722 37 1 0 -1.126449 6.675118 10.482852 38 1 0 0.465433 5.580162 11.988539 39 1 0 3.109633 4.870290 8.684105 40 1 0 1.494042 5.954930 7.169048 41 1 0 1.937979 8.466354 2.381144 42 1 0 0.532964 10.865622 -0.868452 43 1 0 -1.330837 11.713227 0.596380 44 1 0 -0.907614 10.831390 5.208772 45 1 0 0.198742 9.920700 6.242959 46 1 0 -0.410898 6.452189 3.721444 47 1 0 -2.176921 6.517078 3.627401 48 1 0 -1.196960 7.386872 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848548 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647499 4.215519 4.784173 0.000000 5 N 5.382274 3.403412 5.619236 3.012407 0.000000 6 N 6.200808 4.667700 5.727459 3.114352 1.348655 7 N 7.487662 4.501069 5.766192 4.817837 2.185693 8 N 2.551119 5.225419 7.391475 2.794644 4.523127 9 N 9.328489 12.568889 13.216734 9.004154 10.430015 10 C 7.363515 5.129264 5.784051 4.237600 2.076915 11 C 6.297468 3.289583 5.639151 4.140346 1.342664 12 C 3.966696 2.904190 5.893054 2.414998 1.442322 13 C 3.993434 2.856276 4.868839 1.404910 2.493523 14 C 2.844565 3.066286 5.789369 2.437290 3.822759 15 C 3.753063 3.991193 5.464006 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956328 4.300905 17 C 1.711941 6.242772 9.474705 4.991693 5.951213 18 C 2.538429 6.274706 8.761420 4.098528 5.466544 19 C 8.171746 11.458947 12.310100 7.975747 9.425724 20 C 3.975516 7.546845 9.489551 4.772251 6.241998 21 C 4.688370 8.631366 10.858362 6.109031 7.265574 22 C 6.059779 9.846210 11.670413 6.985897 8.199878 23 C 6.749153 10.108055 11.258205 6.768433 8.245700 24 C 6.283956 9.206197 9.946375 5.593805 7.362450 25 C 4.971842 7.897088 8.990173 4.460595 6.311618 26 C 5.203816 2.363852 3.615359 2.349413 2.870373 27 C 6.352171 3.613594 2.343332 2.640058 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603300 29 C 7.740381 3.611749 2.347312 4.930554 4.930358 30 C 6.833070 2.344152 3.602620 4.780941 4.369555 31 C 5.530497 1.355880 4.054957 3.669173 3.336052 32 H 8.282690 6.174926 6.167529 4.913652 3.115106 33 H 6.210100 2.658160 5.889362 4.680821 2.125935 34 H 4.140268 4.753597 5.716967 0.972490 3.449372 35 H 2.844579 2.359426 6.089892 3.348575 4.011814 36 H 2.442512 7.132026 10.548224 6.048747 6.850911 37 H 4.410671 8.648153 11.383367 6.625727 7.509938 38 H 6.753322 10.704440 12.722719 8.012531 9.057636 39 H 7.106747 9.643733 9.790056 5.760549 7.680957 40 H 4.914953 7.284226 7.969036 3.583869 5.777710 41 H 6.501522 4.497581 2.583818 2.247903 3.930476 42 H 8.764328 4.498188 2.587387 5.970213 5.890164 43 H 7.268914 2.557516 4.499190 5.745015 5.021937 44 H 3.696882 2.323564 6.410414 3.345464 2.051494 45 H 3.624428 3.890423 6.706648 2.569675 2.057494 46 H 4.224066 4.805362 5.409998 2.566735 5.213229 47 H 3.538591 4.577027 6.401584 3.903020 5.931652 48 H 4.648410 3.725023 4.678878 3.271174 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849091 6.687460 0.000000 9 N 9.805666 12.011542 7.606901 0.000000 10 C 1.318912 1.355953 6.150977 10.861378 0.000000 11 C 2.201429 1.318532 5.760409 11.720750 2.082834 12 C 2.440057 3.587216 3.289166 9.910677 3.467767 13 C 3.199088 4.419368 2.954257 9.961472 4.224329 14 C 4.643882 5.818385 2.463367 10.008399 5.715318 15 C 5.691612 6.888963 3.133179 10.287384 6.727066 16 C 4.971010 6.463239 1.301480 8.865700 6.188431 17 C 6.461710 8.097007 2.300805 7.744424 7.714480 18 C 5.739138 7.616695 1.376340 6.843815 7.043541 19 C 8.880922 11.094836 6.465146 1.159381 9.991062 20 C 6.218558 8.288062 2.455723 5.377841 7.513910 21 C 7.225864 9.252729 3.729501 4.819497 8.479090 22 C 7.968842 10.078022 4.867715 3.501292 9.177887 23 C 7.829003 10.035727 5.070848 2.586439 9.009762 24 C 6.910366 9.155455 4.228681 3.501696 8.107783 25 C 6.046792 8.245249 2.849258 4.820761 7.315589 26 C 3.623619 4.165873 4.410382 11.311540 4.260295 27 C 4.003156 4.542507 5.168118 11.526002 4.471487 28 C 4.966068 4.962065 6.510768 12.850473 5.126958 29 C 5.553784 5.069208 7.179010 13.910111 5.576085 30 C 5.283347 4.724767 6.658582 13.741116 5.402156 31 C 4.369166 4.260281 5.336466 12.503962 4.764656 32 H 2.094475 2.144663 6.881636 10.889344 1.077422 33 H 3.224400 2.146905 6.089157 12.468762 3.140440 34 H 3.495040 5.414601 1.963201 8.144245 4.741838 35 H 5.064011 5.867500 3.314919 10.914581 6.006625 36 H 7.349126 8.954176 3.340512 7.705569 8.580359 37 H 7.620760 9.509301 4.075693 5.620148 8.853976 38 H 8.837830 10.897235 5.825661 3.482905 10.014681 39 H 7.089105 9.347754 4.861877 3.484181 8.221100 40 H 5.505775 7.691337 2.492032 5.632210 6.768796 41 H 3.955920 4.916815 4.920311 10.751141 4.542630 42 H 6.465239 5.755110 8.247495 14.918035 6.342057 43 H 6.038587 5.194211 7.413560 14.630741 6.060903 44 H 3.283480 3.900036 3.763859 10.634516 4.106971 45 H 2.617358 4.195218 2.695292 8.931458 3.813700 46 H 5.622709 7.073834 2.924802 9.531969 6.710785 47 H 6.652382 7.841616 3.442799 10.485820 7.718588 48 H 5.881085 6.795667 4.132930 11.228224 6.762021 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503897 1.499627 2.477758 17 C 7.054470 4.644391 4.772411 3.903911 4.683091 18 C 6.703016 4.263464 4.238712 3.656581 4.326137 19 C 10.730459 8.836447 8.881916 8.881632 9.192082 20 C 7.544267 5.242710 5.250235 4.912799 5.438256 21 C 8.530557 6.309403 6.508912 6.131030 6.725372 22 C 9.484757 7.380774 7.568022 7.321328 7.829555 23 C 9.563921 7.548932 7.585640 7.508451 7.869270 24 C 8.698774 6.687567 6.542290 6.558379 6.808763 25 C 7.652996 5.487377 5.288084 5.200205 5.508572 26 C 3.288774 2.527655 1.516856 2.516161 3.004353 27 C 4.020723 3.635617 2.525752 3.555136 3.568258 28 C 4.601402 4.770870 3.793463 4.696253 4.572380 29 C 4.613948 5.106093 4.334196 5.072474 5.081261 30 C 3.982185 4.384113 3.832061 4.406651 4.702470 31 C 3.266579 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119506 6.636152 7.564206 33 H 1.077247 2.824506 3.701115 4.708870 5.897296 34 H 4.702440 2.635693 1.919558 2.480670 3.010673 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919286 5.584660 5.822177 4.936931 5.688754 37 H 8.706209 6.488267 6.815112 6.306687 7.009529 38 H 10.310769 8.253293 8.534846 8.253689 8.805581 39 H 9.002596 7.132250 6.871198 7.025577 7.144426 40 H 7.110973 4.981164 4.553616 4.566512 4.736968 41 H 4.528515 3.894211 2.722211 3.780573 3.654794 42 H 5.437333 6.153093 5.413544 6.115784 6.037551 43 H 4.438200 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183122 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846148 4.212736 46 H 6.182656 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236220 2.805293 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715995 6.598283 5.684437 0.000000 20 C 3.586464 2.530831 1.466050 4.218460 0.000000 21 C 4.714120 3.015209 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446765 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192041 5.723099 10.259295 6.735349 27 C 4.828302 7.188264 6.530934 10.535835 7.363982 28 C 6.071711 8.467162 7.875491 11.878815 8.740168 29 C 6.522820 8.911504 8.508111 12.900153 9.518450 30 C 5.828942 8.134680 7.910537 12.683254 9.047373 31 C 4.499866 6.781638 6.560178 11.427225 7.714895 32 H 7.058343 8.499298 7.730595 10.101936 8.036069 33 H 5.474575 7.183820 7.018317 11.441275 8.011386 34 H 2.471881 4.215830 3.205198 7.089144 3.804139 35 H 2.117586 4.259727 4.326705 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825316 2.718741 2.721929 4.570632 2.155747 38 H 6.851517 5.050515 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032369 2.676901 4.580455 2.144324 41 H 4.848315 7.103289 6.269607 9.803088 6.921670 42 H 7.580029 9.971266 9.580129 13.922526 10.586922 43 H 6.474262 8.683997 8.601408 13.555846 9.809056 44 H 3.044839 4.662678 4.599783 9.536096 5.744276 45 H 2.631266 3.929349 3.454792 7.854792 4.314321 46 H 2.745178 4.782782 4.140793 8.473180 5.014638 47 H 2.699151 4.526663 4.395807 9.381776 5.560725 48 H 3.427843 5.713712 5.375098 10.150632 6.475168 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015664 9.054204 9.000452 7.886281 6.675582 27 C 8.707178 9.619721 9.370672 8.140697 7.048277 28 C 10.084152 11.001225 10.734283 9.485973 8.414385 29 C 10.820541 11.834386 11.695281 10.506549 9.357654 30 C 10.279448 11.387143 11.408392 10.317640 9.086637 31 C 8.923394 10.050454 10.127078 9.085945 7.826839 32 H 8.961914 9.525548 9.241064 8.344360 7.703742 33 H 8.978486 10.028908 10.215455 9.381299 8.253521 34 H 5.150171 6.028423 5.845081 4.704539 3.519390 35 H 6.802330 8.064112 8.377914 7.511608 6.139756 36 H 2.910039 4.235255 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136548 1.079655 41 H 8.287219 9.088077 8.706854 7.420458 6.425484 42 H 11.895122 12.900314 12.735455 11.527316 10.398115 43 H 10.990081 12.147996 12.254048 11.213279 9.952436 44 H 6.707666 7.877609 8.207163 7.446431 6.198574 45 H 5.309620 6.355456 6.568364 5.797444 4.631615 46 H 6.363191 7.338793 7.212694 6.061475 4.841783 47 H 6.749457 7.894705 8.044342 7.084310 5.783765 48 H 7.780924 8.868491 8.852804 7.736614 6.467069 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140978 5.140142 5.716582 6.264170 6.259568 33 H 3.391181 4.303486 4.732743 4.444623 3.555353 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038498 36 H 7.235019 8.256934 9.529087 9.938328 9.113065 37 H 8.325882 9.154303 10.513617 11.135337 10.472019 38 H 10.034654 10.647001 12.029404 12.830486 12.335094 39 H 8.102683 8.174864 9.471872 10.586620 10.537744 40 H 5.847137 6.099555 7.447756 8.446311 8.271513 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175516 5.236259 4.262821 45 H 3.443817 4.433354 5.668932 6.124810 5.451845 46 H 3.360044 3.611983 4.716918 5.485405 5.324397 47 H 3.996065 4.611343 5.522888 5.913111 5.448198 48 H 2.664159 3.039035 3.795497 4.215037 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720957 0.000000 33 H 2.930123 4.152623 0.000000 34 H 4.416303 5.385346 5.244188 0.000000 35 H 2.803854 7.005391 4.399700 3.489749 0.000000 36 H 7.763244 9.346484 8.018280 5.252147 5.199634 37 H 9.097904 9.409808 9.050653 5.697511 6.828506 38 H 10.983874 10.346093 10.833152 7.058307 8.936543 39 H 9.378759 8.349688 9.753993 4.965082 8.038300 40 H 7.068465 7.169852 7.725728 2.692958 5.585120 41 H 3.358286 5.065745 5.002498 3.154100 4.414044 42 H 3.376724 6.948130 5.218352 6.904249 5.946841 43 H 2.129348 6.938562 3.783339 6.532513 4.530010 44 H 2.971426 5.153165 2.542294 3.533481 2.451456 45 H 4.131068 4.681263 3.705991 2.394668 3.255355 46 H 4.353228 7.438351 6.390426 2.554052 3.054014 47 H 4.500979 8.580176 6.691428 3.838811 2.508830 48 H 3.199622 7.596624 5.773569 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264152 0.000000 38 H 4.686522 2.449512 0.000000 39 H 6.303702 4.943408 4.291269 0.000000 40 H 4.768309 4.285667 4.942264 2.466166 0.000000 41 H 8.176542 8.845164 10.139060 7.350630 5.424791 42 H 10.993525 12.213357 13.901182 11.568689 9.467839 43 H 9.609599 11.098047 13.062250 11.487161 9.183567 44 H 5.522785 6.718512 8.684808 7.984417 5.778451 45 H 4.826077 5.501511 7.205767 6.319740 4.273497 46 H 5.800393 6.802818 8.359021 6.286854 3.970143 47 H 5.429821 6.937266 8.818643 7.498654 5.131787 48 H 6.718289 8.072717 9.857302 7.990323 5.624771 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714967 0.000000 45 H 4.478134 7.181696 6.118548 1.767179 0.000000 46 H 3.372016 6.437113 6.187960 4.651481 4.331312 47 H 4.720725 6.816599 6.074778 4.767092 4.906074 48 H 3.316144 5.104179 4.705438 4.427652 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972307179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573801082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000007 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000059 0.000005414 0.000002059 2 9 0.000002793 0.000004147 0.000001935 3 9 -0.000002531 -0.000002219 -0.000001179 4 8 -0.000001002 -0.000001279 -0.000000617 5 7 0.000004468 -0.000001250 0.000000147 6 7 0.000004441 -0.000003561 -0.000000741 7 7 0.000007152 -0.000002996 -0.000000115 8 7 -0.000001417 0.000001186 0.000000303 9 7 -0.000003586 -0.000007215 -0.000003223 10 6 0.000005936 -0.000004370 -0.000000993 11 6 0.000006193 -0.000000814 0.000000475 12 6 0.000002962 0.000000519 0.000000601 13 6 0.000000264 0.000000787 0.000000336 14 6 -0.000001065 0.000003047 0.000001004 15 6 -0.000003834 0.000003268 0.000000731 16 6 -0.000000835 0.000003006 0.000001032 17 6 -0.000000237 0.000003779 0.000001392 18 6 -0.000001087 0.000001593 0.000000478 19 6 -0.000003023 -0.000005813 -0.000002477 20 6 -0.000001610 -0.000000278 -0.000000343 21 6 -0.000000887 -0.000000113 -0.000000190 22 6 -0.000001464 -0.000001861 -0.000000881 23 6 -0.000002670 -0.000003863 -0.000001833 24 6 -0.000003326 -0.000004072 -0.000002068 25 6 -0.000002858 -0.000002277 -0.000001246 26 6 0.000000158 0.000000886 0.000000362 27 6 -0.000001148 -0.000000764 -0.000000451 28 6 -0.000001269 -0.000000587 -0.000000405 29 6 0.000000015 0.000001067 0.000000414 30 6 0.000001388 0.000002684 0.000001202 31 6 0.000001430 0.000002568 0.000001139 32 1 0.000006262 -0.000006400 -0.000001589 33 1 0.000006550 0.000000870 0.000001196 34 1 -0.000001266 -0.000001128 -0.000000589 35 1 -0.000000104 0.000004575 0.000001714 36 1 0.000000074 0.000004576 0.000001728 37 1 0.000000091 0.000001398 0.000000545 38 1 -0.000000833 -0.000001752 -0.000000761 39 1 -0.000004262 -0.000005638 -0.000002695 40 1 -0.000003377 -0.000002438 -0.000001358 41 1 -0.000002141 -0.000002117 -0.000001078 42 1 -0.000000094 0.000001117 0.000000424 43 1 0.000002375 0.000004061 0.000001851 44 1 0.000003902 0.000002244 0.000001359 45 1 0.000002984 0.000000055 0.000000429 46 1 -0.000004804 0.000001718 0.000000016 47 1 -0.000004753 0.000004843 0.000001206 48 1 -0.000004011 0.000003396 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007215 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000019 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= 2.05D-11 DEPred=-3.11D-11 R=-6.59D-01 Trust test=-6.59D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.08775907D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.067174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102891 6.706429 2 9 0 -1.699286 11.030184 3.033305 3 9 0 2.320451 9.171564 -0.074976 4 8 0 1.177587 8.315616 4.491152 5 7 0 1.079822 11.286296 4.981163 6 7 0 2.364984 11.070301 5.328401 7 7 0 2.159976 13.023995 4.212447 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576361 4.014570 12.029169 10 6 0 2.968582 12.139618 4.846988 11 6 0 0.978602 12.447413 4.314596 12 6 0 0.046873 10.313651 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261707 7.089063 3.486862 16 6 0 -1.427502 7.895022 5.824002 17 6 0 -2.170436 7.374860 8.072039 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820367 4.524930 11.313508 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208766 6.272162 10.078874 22 6 0 0.686834 5.661151 10.934427 23 6 0 1.889664 5.153216 10.432858 24 6 0 2.180740 5.263789 9.070525 25 6 0 1.275239 5.874538 8.223240 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221028 9.172608 1.994437 28 6 0 1.316985 9.629085 0.693067 29 6 0 0.422673 10.534030 0.153052 30 6 0 -0.605854 11.000340 0.960006 31 6 0 -0.699053 10.542213 2.258818 32 1 0 4.029052 12.289122 4.964841 33 1 0 0.039474 12.822852 3.943728 34 1 0 0.993771 7.855479 5.327945 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727310 7.232110 8.981717 37 1 0 -1.126462 6.675097 10.482847 38 1 0 0.465421 5.580147 11.988537 39 1 0 3.109644 4.870316 8.684114 40 1 0 1.494053 5.954950 7.169054 41 1 0 1.937976 8.466350 2.381139 42 1 0 0.532962 10.865628 -0.868450 43 1 0 -1.330835 11.713235 0.596386 44 1 0 -0.907608 10.831387 5.208777 45 1 0 0.198751 9.920694 6.242959 46 1 0 -0.410904 6.452188 3.721441 47 1 0 -2.176927 6.517082 3.627400 48 1 0 -1.196965 7.386876 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647502 4.215518 4.784173 0.000000 5 N 5.382283 3.403408 5.619235 3.012409 0.000000 6 N 6.200820 4.667694 5.727449 3.114351 1.348655 7 N 7.487670 4.501062 5.766193 4.817842 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523125 9 N 9.328489 12.568884 13.216740 9.004155 10.430009 10 C 7.363526 5.129257 5.784043 4.237602 2.076915 11 C 6.297474 3.289579 5.639157 4.140352 1.342665 12 C 3.966704 2.904190 5.893054 2.414999 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753058 3.991194 5.464006 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300906 17 C 1.711941 6.242773 9.474707 4.991696 5.951220 18 C 2.538429 6.274705 8.761422 4.098530 5.466546 19 C 8.171746 11.458943 12.310106 7.975749 9.425719 20 C 3.975516 7.546843 9.489555 4.772252 6.241997 21 C 4.688369 8.631366 10.858368 6.109036 7.265580 22 C 6.059779 9.846209 11.670419 6.985902 8.199882 23 C 6.749153 10.108052 11.258210 6.768434 8.245696 24 C 6.283957 9.206191 9.946378 5.593802 7.362439 25 C 4.971843 7.897082 8.990175 4.460592 6.311607 26 C 5.203818 2.363852 3.615359 2.349413 2.870372 27 C 6.352173 3.613594 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740382 3.611749 2.347312 4.930554 4.930355 30 C 6.833071 2.344152 3.602620 4.780941 4.369551 31 C 5.530499 1.355880 4.054957 3.669173 3.336048 32 H 8.282702 6.174918 6.167516 4.913653 3.115106 33 H 6.210102 2.658160 5.889376 4.680828 2.125935 34 H 4.140271 4.753597 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132027 10.548226 6.048750 6.850920 37 H 4.410670 8.648156 11.383374 6.625735 7.509952 38 H 6.753321 10.704440 12.722726 8.012537 9.057644 39 H 7.106748 9.643725 9.790057 5.760544 7.680939 40 H 4.914954 7.284219 7.969035 3.583860 5.777691 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890161 43 H 7.268915 2.557516 4.499190 5.745015 5.021933 44 H 3.696888 2.323565 6.410416 3.345464 2.051494 45 H 3.624440 3.890423 6.706647 2.569674 2.057495 46 H 4.224062 4.805362 5.409999 2.566734 5.213230 47 H 3.538583 4.577028 6.401584 3.903019 5.931652 48 H 4.648405 3.725024 4.678878 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687459 0.000000 9 N 9.805664 12.011537 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861377 0.000000 11 C 2.201429 1.318532 5.760406 11.720743 2.082834 12 C 2.440057 3.587216 3.289162 9.910669 3.467768 13 C 3.199085 4.419369 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691609 6.888964 3.133182 10.287391 6.727065 16 C 4.971013 6.463241 1.301480 8.865701 6.188434 17 C 6.461723 8.097014 2.300805 7.744424 7.714491 18 C 5.739145 7.616698 1.376340 6.843815 7.043547 19 C 8.880921 11.094832 6.465147 1.159381 9.991062 20 C 6.218562 8.288062 2.455723 5.377841 7.513915 21 C 7.225878 9.252738 3.729501 4.819497 8.479104 22 C 7.968853 10.078028 4.867716 3.501292 9.177899 23 C 7.829004 10.035724 5.070848 2.586439 9.009763 24 C 6.910356 9.155444 4.228682 3.501696 8.107774 25 C 6.046783 8.245238 2.849258 4.820761 7.315580 26 C 3.623612 4.165873 4.410382 11.311541 4.260289 27 C 4.003148 4.542508 5.168119 11.526005 4.471481 28 C 4.966057 4.962065 6.510769 12.850477 5.126949 29 C 5.553773 5.069205 7.179010 13.910113 5.576073 30 C 5.283337 4.724762 6.658581 13.741116 5.402145 31 C 4.369157 4.260277 5.336465 12.503961 4.764648 32 H 2.094475 2.144663 6.881638 10.889346 1.077422 33 H 3.224400 2.146904 6.089153 12.468751 3.140440 34 H 3.495040 5.414604 1.963202 8.144246 4.741840 35 H 5.064010 5.867498 3.314919 10.914581 6.006623 36 H 7.349141 8.954185 3.340512 7.705569 8.580373 37 H 7.620783 9.509316 4.075694 5.620148 8.853998 38 H 8.837847 10.897246 5.825661 3.482906 10.014699 39 H 7.089086 9.347736 4.861877 3.484181 8.221082 40 H 5.505755 7.691319 2.492032 5.632210 6.768777 41 H 3.955913 4.916819 4.920312 10.751146 4.542627 42 H 6.465227 5.755106 8.247495 14.918038 6.342045 43 H 6.038576 5.194204 7.413560 14.630739 6.060891 44 H 3.283481 3.900036 3.763852 10.634505 4.106971 45 H 2.617361 4.195219 2.695288 8.931448 3.813702 46 H 5.622707 7.073836 2.924807 9.531978 6.710785 47 H 6.652381 7.841616 3.442803 10.485829 7.718586 48 H 5.881080 6.795666 4.132933 11.228232 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477758 17 C 7.054474 4.644396 4.772414 3.903911 4.683089 18 C 6.703016 4.263463 4.238713 3.656581 4.326138 19 C 10.730452 8.836440 8.881915 8.881634 9.192089 20 C 7.544264 5.242706 5.250234 4.912799 5.438259 21 C 8.530560 6.309405 6.508915 6.131031 6.725373 22 C 9.484759 7.380774 7.568024 7.321329 7.829558 23 C 9.563915 7.548926 7.585639 7.508452 7.869277 24 C 8.698762 6.687555 6.542285 6.558380 6.808771 25 C 7.652984 5.487366 5.288079 5.200206 5.508579 26 C 3.288777 2.527655 1.516856 2.516161 3.004353 27 C 4.020728 3.635617 2.525752 3.555136 3.568258 28 C 4.601407 4.770869 3.793463 4.696253 4.572380 29 C 4.613950 5.106093 4.334196 5.072474 5.081262 30 C 3.982185 4.384113 3.832061 4.406651 4.702471 31 C 3.266579 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701120 4.708872 5.897300 34 H 4.702442 2.635691 1.919558 2.480671 3.010675 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919292 5.584666 5.822180 4.936931 5.688751 37 H 8.706219 6.488275 6.815117 6.306688 7.009527 38 H 10.310774 8.253296 8.534850 8.253690 8.805582 39 H 9.002579 7.132234 6.871192 7.025578 7.144437 40 H 7.110956 4.981147 4.553608 4.566513 4.736979 41 H 4.528522 3.894212 2.722211 3.780573 3.654793 42 H 5.437335 6.153093 5.413544 6.115784 6.037551 43 H 4.438198 5.042316 4.676273 5.095197 5.453678 44 H 2.639865 1.086321 2.183122 2.664023 4.134655 45 H 3.272775 1.087361 2.157213 2.846150 4.212737 46 H 6.182659 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818006 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188266 6.530936 10.535838 7.363984 28 C 6.071711 8.467163 7.875492 11.878818 8.740170 29 C 6.522820 8.911505 8.508112 12.900155 9.518451 30 C 5.828942 8.134681 7.910537 12.683254 9.047373 31 C 4.499867 6.781639 6.560178 11.427223 7.714895 32 H 7.058347 8.499311 7.730603 10.101939 8.036076 33 H 5.474574 7.183820 7.018313 11.441265 8.011380 34 H 2.471882 4.215833 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803093 6.921673 42 H 7.580029 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683998 8.601408 13.555845 9.809055 44 H 3.044837 4.662679 4.599779 9.536086 5.744269 45 H 2.631269 3.929358 3.454792 7.854783 4.314317 46 H 2.745179 4.782780 4.140796 8.473189 5.014643 47 H 2.699151 4.526659 4.395808 9.381784 5.560729 48 H 3.427843 5.713709 5.375100 10.150639 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054206 9.000452 7.886279 6.675580 27 C 8.707182 9.619726 9.370675 8.140697 7.048276 28 C 10.084157 11.001230 10.734286 9.485973 8.414385 29 C 10.820544 11.834390 11.695282 10.506549 9.357653 30 C 10.279450 11.387145 11.408392 10.317638 9.086634 31 C 8.923396 10.050455 10.127077 9.085941 7.826835 32 H 8.961933 9.525565 9.241069 8.344352 7.703735 33 H 8.978485 10.028905 10.215446 9.381285 8.253509 34 H 5.150176 6.028427 5.845082 4.704536 3.519387 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287224 9.088082 8.706858 7.420460 6.425485 42 H 11.895125 12.900317 12.735457 11.527316 10.398115 43 H 10.990082 12.147997 12.254047 11.213276 9.952432 44 H 6.707664 7.877605 8.207154 7.446418 6.198561 45 H 5.309623 6.355455 6.568355 5.797429 4.631600 46 H 6.363194 7.338798 7.212702 6.061486 4.841793 47 H 6.749457 7.894707 8.044349 7.084322 5.783776 48 H 7.780925 8.868494 8.852810 7.736622 6.467077 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140970 5.140133 5.716569 6.264155 6.259554 33 H 3.391189 4.303497 4.732756 4.444634 3.555361 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038498 36 H 7.235021 8.256935 9.529088 9.938329 9.113066 37 H 8.325887 9.154309 10.513623 11.135342 10.472023 38 H 10.034658 10.647007 12.029410 12.830490 12.335097 39 H 8.102679 8.174862 9.471871 10.586618 10.537740 40 H 5.847131 6.099552 7.447753 8.446307 8.271508 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262823 45 H 3.443817 4.433354 5.668931 6.124809 5.451845 46 H 3.360044 3.611983 4.716918 5.485406 5.324398 47 H 3.996065 4.611343 5.522888 5.913111 5.448199 48 H 2.664159 3.039035 3.795497 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720946 0.000000 33 H 2.930129 4.152623 0.000000 34 H 4.416303 5.385348 5.244191 0.000000 35 H 2.803854 7.005389 4.399700 3.489749 0.000000 36 H 7.763246 9.346501 8.018281 5.252150 5.199633 37 H 9.097908 9.409835 9.050657 5.697518 6.828507 38 H 10.983876 10.346116 10.833151 7.058312 8.936543 39 H 9.378754 8.349670 9.753976 4.965077 8.038300 40 H 7.068460 7.169834 7.725711 2.692949 5.585120 41 H 3.358287 5.065739 5.002510 3.154101 4.414044 42 H 3.376724 6.948113 5.218363 6.904249 5.946840 43 H 2.129348 6.938547 3.783344 6.532513 4.530010 44 H 2.971427 5.153165 2.542292 3.533479 2.451455 45 H 4.131068 4.681265 3.705989 2.394666 3.255357 46 H 4.353229 7.438350 6.390431 2.554054 3.054014 47 H 4.500979 8.580174 6.691430 3.838813 2.508830 48 H 3.199622 7.596618 5.773575 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303703 4.943408 4.291269 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845171 10.139067 7.350630 5.424789 42 H 10.993526 12.213361 13.901187 11.568688 9.467837 43 H 9.609600 11.098050 13.062251 11.487156 9.183562 44 H 5.522787 6.718516 8.684807 7.984400 5.778434 45 H 4.826086 5.501522 7.205770 6.319720 4.273475 46 H 5.800390 6.802818 8.359024 6.286868 3.970157 47 H 5.429816 6.937262 8.818643 7.498669 5.131803 48 H 6.718286 8.072716 9.857304 7.990334 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245727 4.714969 0.000000 45 H 4.478133 7.181695 6.118548 1.767179 0.000000 46 H 3.372016 6.437113 6.187961 4.651480 4.331313 47 H 4.720724 6.816599 6.074778 4.767091 4.906076 48 H 3.316144 5.104180 4.705439 4.427652 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972190617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573684518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2811 1484. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1268 224. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000070 0.000005411 0.000002070 2 9 0.000002777 0.000004145 0.000001956 3 9 -0.000002563 -0.000002202 -0.000001152 4 8 -0.000000987 -0.000001241 -0.000000609 5 7 0.000004502 -0.000001151 0.000000156 6 7 0.000004515 -0.000003607 -0.000000747 7 7 0.000007008 -0.000003016 -0.000000125 8 7 -0.000001387 0.000001167 0.000000298 9 7 -0.000003590 -0.000007207 -0.000003234 10 6 0.000005914 -0.000004446 -0.000000922 11 6 0.000006204 -0.000000761 0.000000381 12 6 0.000003004 0.000000527 0.000000614 13 6 0.000000264 0.000000715 0.000000339 14 6 -0.000001068 0.000003061 0.000000998 15 6 -0.000003846 0.000003268 0.000000727 16 6 -0.000000875 0.000003021 0.000001031 17 6 -0.000000273 0.000003809 0.000001407 18 6 -0.000001068 0.000001589 0.000000431 19 6 -0.000003015 -0.000005827 -0.000002451 20 6 -0.000001603 -0.000000291 -0.000000296 21 6 -0.000000899 -0.000000099 -0.000000218 22 6 -0.000001499 -0.000001844 -0.000000867 23 6 -0.000002646 -0.000003869 -0.000001868 24 6 -0.000003319 -0.000004077 -0.000002093 25 6 -0.000002861 -0.000002279 -0.000001238 26 6 0.000000200 0.000000851 0.000000366 27 6 -0.000001134 -0.000000771 -0.000000464 28 6 -0.000001205 -0.000000635 -0.000000414 29 6 0.000000001 0.000001078 0.000000421 30 6 0.000001365 0.000002706 0.000001180 31 6 0.000001393 0.000002597 0.000001126 32 1 0.000006300 -0.000006400 -0.000001572 33 1 0.000006557 0.000000861 0.000001201 34 1 -0.000001277 -0.000001133 -0.000000593 35 1 -0.000000099 0.000004575 0.000001710 36 1 0.000000073 0.000004573 0.000001732 37 1 0.000000108 0.000001401 0.000000546 38 1 -0.000000824 -0.000001752 -0.000000743 39 1 -0.000004269 -0.000005645 -0.000002684 40 1 -0.000003380 -0.000002444 -0.000001356 41 1 -0.000002155 -0.000002103 -0.000001074 42 1 -0.000000088 0.000001120 0.000000410 43 1 0.000002380 0.000004055 0.000001855 44 1 0.000003865 0.000002266 0.000001361 45 1 0.000002983 0.000000045 0.000000426 46 1 -0.000004795 0.000001712 0.000000018 47 1 -0.000004749 0.000004851 0.000001209 48 1 -0.000004007 0.000003398 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007207 RMS 0.000002681 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 0.000000020 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= -4.73D-11 DEPred=-1.07D-12 R= 4.43D+01 Trust test= 4.43D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.10256195D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 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D102 -0.00940 0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.515204D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902431 8.102898 6.706431 2 9 0 -1.699288 11.030181 3.033301 3 9 0 2.320455 9.171565 -0.074974 4 8 0 1.177588 8.315620 4.491155 5 7 0 1.079818 11.286299 4.981164 6 7 0 2.364979 11.070306 5.328408 7 7 0 2.159973 13.023997 4.212448 8 7 0 -0.480229 7.326214 6.511738 9 7 0 3.576360 4.014562 12.029164 10 6 0 2.968577 12.139623 4.846995 11 6 0 0.978600 12.447413 4.314593 12 6 0 0.046869 10.313653 5.240525 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257823 8.318814 4.395545 15 6 0 -1.261704 7.089061 3.486863 16 6 0 -1.427502 7.895022 5.824002 17 6 0 -2.170433 7.374867 8.072041 18 6 0 -0.877054 7.027937 7.795433 19 6 0 2.820366 4.524923 11.313505 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208760 6.272170 10.078875 22 6 0 0.686839 5.661156 10.934428 23 6 0 1.889664 5.153211 10.432856 24 6 0 2.180734 5.263776 9.070521 25 6 0 1.275234 5.874529 8.223237 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221030 9.172609 1.994438 28 6 0 1.316987 9.629085 0.693069 29 6 0 0.422674 10.534028 0.153052 30 6 0 -0.605855 11.000337 0.960004 31 6 0 -0.699054 10.542211 2.258816 32 1 0 4.029047 12.289129 4.964853 33 1 0 0.039472 12.822850 3.943719 34 1 0 0.993771 7.855481 5.327947 35 1 0 -2.085065 8.974362 4.124941 36 1 0 -2.727305 7.232120 8.981721 37 1 0 -1.126452 6.675113 10.482850 38 1 0 0.465430 5.580159 11.988539 39 1 0 3.109635 4.870296 8.684107 40 1 0 1.494045 5.954934 7.169050 41 1 0 1.937979 8.466353 2.381142 42 1 0 0.532963 10.865625 -0.868451 43 1 0 -1.330836 11.713230 0.596382 44 1 0 -0.907612 10.831388 5.208774 45 1 0 0.198746 9.920697 6.242959 46 1 0 -0.410899 6.452188 3.721443 47 1 0 -2.176923 6.517078 3.627401 48 1 0 -1.196961 7.386873 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848548 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647500 4.215519 4.784173 0.000000 5 N 5.382276 3.403410 5.619235 3.012408 0.000000 6 N 6.200812 4.667697 5.727455 3.114352 1.348655 7 N 7.487664 4.501066 5.766192 4.817839 2.185693 8 N 2.551119 5.225418 7.391476 2.794644 4.523126 9 N 9.328489 12.568887 13.216737 9.004154 10.430014 10 C 7.363518 5.129261 5.784047 4.237601 2.076915 11 C 6.297468 3.289581 5.639153 4.140349 1.342665 12 C 3.966698 2.904190 5.893054 2.414998 1.442322 13 C 3.993435 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437290 3.822758 15 C 3.753062 3.991194 5.464006 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300905 17 C 1.711941 6.242772 9.474706 4.991694 5.951214 18 C 2.538429 6.274705 8.761421 4.098528 5.466544 19 C 8.171747 11.458945 12.310103 7.975748 9.425723 20 C 3.975516 7.546844 9.489553 4.772252 6.241997 21 C 4.688370 8.631365 10.858364 6.109032 7.265576 22 C 6.059779 9.846209 11.670415 6.985899 8.199879 23 C 6.749153 10.108054 11.258207 6.768433 8.245700 24 C 6.283956 9.206195 9.946377 5.593804 7.362448 25 C 4.971842 7.897086 8.990175 4.460594 6.311615 26 C 5.203817 2.363853 3.615359 2.349413 2.870373 27 C 6.352172 3.613595 2.343332 2.640059 3.661714 28 C 7.502884 4.066654 1.343935 4.021204 4.603299 29 C 7.740381 3.611749 2.347312 4.930554 4.930356 30 C 6.833070 2.344152 3.602620 4.780941 4.369553 31 C 5.530497 1.355880 4.054957 3.669173 3.336050 32 H 8.282693 6.174922 6.167523 4.913653 3.115106 33 H 6.210098 2.658160 5.889368 4.680824 2.125935 34 H 4.140269 4.753597 5.716967 0.972490 3.449373 35 H 2.844579 2.359426 6.089891 3.348575 4.011814 36 H 2.442512 7.132025 10.548225 6.048748 6.850913 37 H 4.410670 8.648153 11.383369 6.625729 7.509942 38 H 6.753322 10.704439 12.722722 8.012533 9.057638 39 H 7.106748 9.643731 9.790057 5.760548 7.680954 40 H 4.914953 7.284224 7.969037 3.583867 5.777705 41 H 6.501522 4.497581 2.583818 2.247903 3.930476 42 H 8.764328 4.498188 2.587387 5.970213 5.890162 43 H 7.268914 2.557516 4.499190 5.745015 5.021935 44 H 3.696882 2.323565 6.410415 3.345464 2.051494 45 H 3.624431 3.890423 6.706648 2.569674 2.057494 46 H 4.224065 4.805362 5.409999 2.566735 5.213229 47 H 3.538589 4.577028 6.401585 3.903020 5.931652 48 H 4.648409 3.725024 4.678878 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687461 0.000000 9 N 9.805667 12.011542 7.606901 0.000000 10 C 1.318912 1.355953 6.150978 10.861380 0.000000 11 C 2.201430 1.318532 5.760408 11.720749 2.082834 12 C 2.440057 3.587216 3.289164 9.910675 3.467768 13 C 3.199087 4.419369 2.954257 9.961472 4.224329 14 C 4.643882 5.818385 2.463368 10.008399 5.715317 15 C 5.691611 6.888963 3.133180 10.287386 6.727066 16 C 4.971011 6.463240 1.301480 8.865700 6.188432 17 C 6.461714 8.097009 2.300805 7.744424 7.714483 18 C 5.739141 7.616696 1.376340 6.843815 7.043543 19 C 8.880923 11.094836 6.465147 1.159381 9.991065 20 C 6.218560 8.288062 2.455723 5.377841 7.513913 21 C 7.225869 9.252732 3.729501 4.819498 8.479095 22 C 7.968846 10.078024 4.867715 3.501293 9.177892 23 C 7.829005 10.035727 5.070848 2.586439 9.009764 24 C 6.910365 9.155454 4.228681 3.501696 8.107782 25 C 6.046791 8.245247 2.849258 4.820761 7.315588 26 C 3.623616 4.165873 4.410382 11.311541 4.260292 27 C 4.003153 4.542507 5.168118 11.526004 4.471485 28 C 4.966063 4.962064 6.510769 12.850475 5.126954 29 C 5.553779 5.069206 7.179010 13.910112 5.576079 30 C 5.283342 4.724764 6.658582 13.741117 5.402151 31 C 4.369162 4.260279 5.336466 12.503962 4.764653 32 H 2.094474 2.144663 6.881638 10.889347 1.077422 33 H 3.224400 2.146904 6.089156 12.468759 3.140440 34 H 3.495041 5.414603 1.963201 8.144246 4.741840 35 H 5.064011 5.867499 3.314919 10.914582 6.006624 36 H 7.349131 8.954178 3.340512 7.705569 8.580363 37 H 7.620767 9.509304 4.075693 5.620148 8.853982 38 H 8.837836 10.897238 5.825661 3.482906 10.014687 39 H 7.089102 9.347751 4.861877 3.484181 8.221098 40 H 5.505772 7.691333 2.492032 5.632210 6.768793 41 H 3.955917 4.916816 4.920312 10.751143 4.542629 42 H 6.465233 5.755108 8.247495 14.918037 6.342051 43 H 6.038582 5.194207 7.413560 14.630741 6.060897 44 H 3.283481 3.900036 3.763856 10.634512 4.106971 45 H 2.617359 4.195218 2.695290 8.931455 3.813701 46 H 5.622709 7.073835 2.924803 9.531972 6.710786 47 H 6.652382 7.841616 3.442800 10.485823 7.718587 48 H 5.881083 6.795666 4.132931 11.228226 6.762020 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503897 1.499627 2.477758 17 C 7.054470 4.644391 4.772412 3.903911 4.683091 18 C 6.703016 4.263463 4.238712 3.656581 4.326137 19 C 10.730458 8.836445 8.881916 8.881633 9.192085 20 C 7.544266 5.242708 5.250234 4.912799 5.438257 21 C 8.530557 6.309403 6.508912 6.131030 6.725372 22 C 9.484757 7.380773 7.568022 7.321328 7.829556 23 C 9.563920 7.548930 7.585639 7.508451 7.869272 24 C 8.698771 6.687563 6.542288 6.558379 6.808765 25 C 7.652993 5.487374 5.288083 5.200206 5.508574 26 C 3.288775 2.527655 1.516856 2.516161 3.004354 27 C 4.020725 3.635617 2.525752 3.555136 3.568258 28 C 4.601403 4.770870 3.793463 4.696253 4.572380 29 C 4.613948 5.106093 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406651 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119505 6.636152 7.564206 33 H 1.077247 2.824506 3.701117 4.708871 5.897297 34 H 4.702442 2.635692 1.919558 2.480671 3.010673 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919287 5.584660 5.822178 4.936931 5.688754 37 H 8.706210 6.488268 6.815113 6.306687 7.009528 38 H 10.310770 8.253293 8.534847 8.253689 8.805581 39 H 9.002593 7.132246 6.871197 7.025578 7.144429 40 H 7.110970 4.981160 4.553614 4.566512 4.736971 41 H 4.528518 3.894212 2.722211 3.780573 3.654794 42 H 5.437333 6.153093 5.413544 6.115784 6.037551 43 H 4.438199 5.042316 4.676273 5.095197 5.453678 44 H 2.639866 1.086321 2.183122 2.664023 4.134655 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182658 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818005 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015209 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192042 5.723100 10.259295 6.735349 27 C 4.828302 7.188265 6.530935 10.535837 7.363983 28 C 6.071711 8.467163 7.875492 11.878817 8.740168 29 C 6.522820 8.911504 8.508111 12.900154 9.518451 30 C 5.828942 8.134680 7.910537 12.683255 9.047373 31 C 4.499866 6.781638 6.560178 11.427225 7.714895 32 H 7.058345 8.499302 7.730598 10.101940 8.036073 33 H 5.474574 7.183818 7.018315 11.441272 8.011383 34 H 2.471881 4.215831 3.205199 7.089145 3.804139 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718741 2.721929 4.570633 2.155747 38 H 6.851517 5.050515 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032369 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803091 6.921671 42 H 7.580029 9.971266 9.580130 13.922527 10.586923 43 H 6.474262 8.683997 8.601408 13.555846 9.809056 44 H 3.044837 4.662676 4.599780 9.536092 5.744273 45 H 2.631267 3.929351 3.454791 7.854789 4.314319 46 H 2.745178 4.782781 4.140794 8.473183 5.014640 47 H 2.699151 4.526663 4.395808 9.381779 5.560727 48 H 3.427843 5.713711 5.375099 10.150634 6.475169 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015664 9.054204 9.000452 7.886281 6.675582 27 C 8.707179 9.619723 9.370673 8.140697 7.048277 28 C 10.084154 11.001227 10.734284 9.485973 8.414385 29 C 10.820541 11.834387 11.695282 10.506550 9.357654 30 C 10.279449 11.387143 11.408392 10.317640 9.086637 31 C 8.923394 10.050454 10.127078 9.085944 7.826838 32 H 8.961921 9.525555 9.241068 8.344360 7.703743 33 H 8.978484 10.028906 10.215452 9.381295 8.253518 34 H 5.150173 6.028424 5.845082 4.704538 3.519389 35 H 6.802330 8.064112 8.377914 7.511608 6.139756 36 H 2.910038 4.235254 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136547 1.079655 41 H 8.287221 9.088079 8.706856 7.420460 6.425485 42 H 11.895123 12.900315 12.735456 11.527317 10.398116 43 H 10.990081 12.147996 12.254048 11.213278 9.952435 44 H 6.707663 7.877606 8.207160 7.446427 6.198569 45 H 5.309620 6.355455 6.568361 5.797439 4.631610 46 H 6.363192 7.338794 7.212696 6.061478 4.841785 47 H 6.749457 7.894706 8.044344 7.084314 5.783768 48 H 7.780924 8.868492 8.852806 7.736616 6.467071 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140974 5.140138 5.716576 6.264163 6.259562 33 H 3.391184 4.303490 4.732748 4.444627 3.555356 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235020 8.256934 9.529087 9.938328 9.113065 37 H 8.325883 9.154305 10.513619 11.135338 10.472019 38 H 10.034655 10.647003 12.029406 12.830487 12.335094 39 H 8.102682 8.174864 9.471872 10.586620 10.537744 40 H 5.847136 6.099555 7.447756 8.446310 8.271512 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360045 3.611984 4.716919 5.485406 5.324398 47 H 3.996065 4.611343 5.522889 5.913111 5.448198 48 H 2.664160 3.039035 3.795497 4.215038 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720952 0.000000 33 H 2.930125 4.152623 0.000000 34 H 4.416303 5.385348 5.244190 0.000000 35 H 2.803854 7.005390 4.399700 3.489749 0.000000 36 H 7.763244 9.346489 8.018278 5.252147 5.199634 37 H 9.097904 9.409816 9.050652 5.697513 6.828506 38 H 10.983874 10.346101 10.833150 7.058309 8.936543 39 H 9.378758 8.349686 9.753989 4.965081 8.038300 40 H 7.068464 7.169850 7.725724 2.692956 5.585120 41 H 3.358287 5.065743 5.002503 3.154101 4.414044 42 H 3.376724 6.948122 5.218356 6.904249 5.946840 43 H 2.129348 6.938555 3.783340 6.532513 4.530010 44 H 2.971426 5.153165 2.542293 3.533480 2.451456 45 H 4.131068 4.681264 3.705990 2.394667 3.255356 46 H 4.353229 7.438351 6.390428 2.554052 3.054014 47 H 4.500979 8.580175 6.691429 3.838812 2.508830 48 H 3.199622 7.596622 5.773572 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264150 0.000000 38 H 4.686522 2.449512 0.000000 39 H 6.303702 4.943408 4.291270 0.000000 40 H 4.768310 4.285667 4.942264 2.466166 0.000000 41 H 8.176542 8.845166 10.139062 7.350631 5.424792 42 H 10.993525 12.213357 13.901183 11.568690 9.467839 43 H 9.609598 11.098047 13.062250 11.487160 9.183566 44 H 5.522784 6.718511 8.684806 7.984412 5.778446 45 H 4.826079 5.501513 7.205767 6.319734 4.273491 46 H 5.800392 6.802818 8.359022 6.286858 3.970146 47 H 5.429820 6.937266 8.818643 7.498658 5.131792 48 H 6.718289 8.072717 9.857303 7.990326 5.624774 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714968 0.000000 45 H 4.478133 7.181695 6.118548 1.767180 0.000000 46 H 3.372017 6.437114 6.187961 4.651480 4.331312 47 H 4.720725 6.816599 6.074778 4.767091 4.906075 48 H 3.316144 5.104180 4.705439 4.427652 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972251177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573745071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005395 0.000002052 2 9 0.000002810 0.000004146 0.000001934 3 9 -0.000002542 -0.000002219 -0.000001180 4 8 -0.000001025 -0.000001274 -0.000000626 5 7 0.000004444 -0.000001231 0.000000137 6 7 0.000004446 -0.000003567 -0.000000757 7 7 0.000007109 -0.000002957 -0.000000113 8 7 -0.000001423 0.000001211 0.000000320 9 7 -0.000003631 -0.000007177 -0.000003260 10 6 0.000005936 -0.000004420 -0.000001010 11 6 0.000006219 -0.000000798 0.000000518 12 6 0.000002965 0.000000526 0.000000602 13 6 0.000000257 0.000000779 0.000000322 14 6 -0.000001053 0.000003047 0.000001003 15 6 -0.000003826 0.000003265 0.000000731 16 6 -0.000000842 0.000003027 0.000001013 17 6 -0.000000233 0.000003764 0.000001390 18 6 -0.000001063 0.000001580 0.000000484 19 6 -0.000002801 -0.000005965 -0.000002270 20 6 -0.000001603 -0.000000288 -0.000000317 21 6 -0.000000890 -0.000000115 -0.000000274 22 6 -0.000001634 -0.000001804 -0.000000820 23 6 -0.000002748 -0.000003806 -0.000001917 24 6 -0.000003279 -0.000004037 -0.000002242 25 6 -0.000002926 -0.000002233 -0.000001224 26 6 0.000000161 0.000000878 0.000000360 27 6 -0.000001171 -0.000000760 -0.000000439 28 6 -0.000001245 -0.000000602 -0.000000409 29 6 0.000000009 0.000001071 0.000000418 30 6 0.000001381 0.000002695 0.000001208 31 6 0.000001433 0.000002555 0.000001148 32 1 0.000006289 -0.000006405 -0.000001596 33 1 0.000006549 0.000000867 0.000001216 34 1 -0.000001258 -0.000001134 -0.000000581 35 1 -0.000000097 0.000004571 0.000001718 36 1 0.000000068 0.000004568 0.000001723 37 1 0.000000098 0.000001368 0.000000550 38 1 -0.000000818 -0.000001785 -0.000000741 39 1 -0.000004231 -0.000005634 -0.000002668 40 1 -0.000003360 -0.000002429 -0.000001345 41 1 -0.000002150 -0.000002120 -0.000001080 42 1 -0.000000090 0.000001120 0.000000417 43 1 0.000002380 0.000004067 0.000001849 44 1 0.000003917 0.000002240 0.000001363 45 1 0.000002985 0.000000066 0.000000420 46 1 -0.000004809 0.000001719 0.000000013 47 1 -0.000004758 0.000004841 0.000001206 48 1 -0.000004011 0.000003400 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007177 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000056 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 Trust test= 0.00D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.37437593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 -0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08211 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 -0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 -0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13299 -0.00000 0.00000 -0.00001 -0.00001 3.13297 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24164 0.00000 0.00000 -0.00002 -0.00002 1.24162 D6 -0.85335 -0.00000 0.00000 -0.00002 -0.00002 -0.85337 D7 -2.93644 0.00000 0.00000 -0.00002 -0.00002 -2.93646 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D9 3.07614 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D11 -3.13736 0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 0.00000 0.00000 0.00000 0.00000 -3.07208 D13 0.08193 0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34930 0.00000 0.00000 0.00003 0.00003 -1.34926 D15 2.79534 0.00000 0.00000 0.00004 0.00004 2.79538 D16 0.74825 0.00000 0.00000 0.00004 0.00004 0.74829 D17 1.70617 0.00000 0.00000 0.00003 0.00003 1.70620 D18 -0.43238 0.00000 0.00000 0.00003 0.00003 -0.43235 D19 -2.47947 0.00000 0.00000 0.00004 0.00004 -2.47944 D20 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00284 D21 3.13052 0.00000 0.00000 0.00000 0.00000 3.13053 D22 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D23 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00591 0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D26 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D27 -3.13874 0.00000 0.00000 0.00001 0.00001 -3.13872 D28 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D29 -3.13852 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.710864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902453 8.102844 6.706411 2 9 0 -1.699263 11.030207 3.033334 3 9 0 2.320421 9.171557 -0.074998 4 8 0 1.177582 8.315583 4.491132 5 7 0 1.079851 11.286274 4.981155 6 7 0 2.365025 11.070257 5.328334 7 7 0 2.159991 13.023984 4.212443 8 7 0 -0.480229 7.326223 6.511742 9 7 0 3.576369 4.014636 12.029207 10 6 0 2.968614 12.139581 4.846925 11 6 0 0.978616 12.447411 4.314625 12 6 0 0.046903 10.313631 5.240532 13 6 0 0.063551 9.133597 4.239014 14 6 0 -1.257829 8.318819 4.395546 15 6 0 -1.261736 7.089074 3.486853 16 6 0 -1.427506 7.895016 5.824000 17 6 0 -2.170456 7.374814 8.072022 18 6 0 -0.877065 7.027919 7.795428 19 6 0 2.820373 4.524981 11.313538 20 6 0 0.069201 6.385526 8.712606 21 6 0 -0.208807 6.272107 10.078866 22 6 0 0.686797 5.661112 10.934427 23 6 0 1.889665 5.153249 10.432879 24 6 0 2.180775 5.263875 9.070557 25 6 0 1.275270 5.874608 8.223264 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221014 9.172597 1.994424 28 6 0 1.316968 9.629086 0.693059 29 6 0 0.422665 10.534049 0.153060 30 6 0 -0.605848 11.000368 0.960026 31 6 0 -0.699043 10.542230 2.258834 32 1 0 4.029091 12.289071 4.964739 33 1 0 0.039476 12.822870 3.943805 34 1 0 0.993770 7.855455 5.327931 35 1 0 -2.085062 8.974382 4.124954 36 1 0 -2.727338 7.232046 8.981692 37 1 0 -1.126535 6.674984 10.482825 38 1 0 0.465355 5.580066 11.988528 39 1 0 3.109710 4.870458 8.684161 40 1 0 1.494113 5.955060 7.169087 41 1 0 1.937955 8.466325 2.381114 42 1 0 0.532950 10.865655 -0.868441 43 1 0 -1.330821 11.713277 0.596419 44 1 0 -0.907575 10.831372 5.208805 45 1 0 0.198798 9.920667 6.242960 46 1 0 -0.410939 6.452186 3.721420 47 1 0 -2.176962 6.517104 3.627393 48 1 0 -1.196998 7.386894 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848568 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647516 4.215518 4.784173 0.000000 5 N 5.382331 3.403388 5.619228 3.012420 0.000000 6 N 6.200884 4.667662 5.727395 3.114347 1.348655 7 N 7.487712 4.501031 5.766202 4.817866 2.185693 8 N 2.551119 5.225406 7.391484 2.794644 4.523113 9 N 9.328491 12.568860 13.216770 9.004160 10.429974 10 C 7.363584 5.129220 5.784000 4.237611 2.076915 11 C 6.297507 3.289560 5.639189 4.140379 1.342665 12 C 3.966747 2.904187 5.893053 2.415000 1.442322 13 C 3.993455 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437287 3.822757 15 C 3.753031 3.991196 5.464006 2.909153 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300914 17 C 1.711941 6.242780 9.474713 4.991711 5.951259 18 C 2.538429 6.274700 8.761432 4.098539 5.466556 19 C 8.171748 11.458920 12.310133 7.975754 9.425688 20 C 3.975516 7.546831 9.489570 4.772260 6.241993 21 C 4.688367 8.631367 10.858395 6.109062 7.265616 22 C 6.059777 9.846204 11.670450 6.985924 8.199902 23 C 6.749154 10.108032 11.258233 6.768440 8.245671 24 C 6.283959 9.206158 9.946389 5.593787 7.362373 25 C 4.971846 7.897052 8.990182 4.460573 6.311545 26 C 5.203829 2.363852 3.615359 2.349413 2.870363 27 C 6.352179 3.613594 2.343332 2.640059 3.661709 28 C 7.502888 4.066654 1.343935 4.021204 4.603289 29 C 7.740387 3.611749 2.347312 4.930554 4.930338 30 C 6.833079 2.344152 3.602621 4.780941 4.369531 31 C 5.530511 1.355880 4.054957 3.669173 3.336030 32 H 8.282766 6.174876 6.167446 4.913656 3.115106 33 H 6.210119 2.658159 5.889446 4.680864 2.125936 34 H 4.140286 4.753594 5.716972 0.972490 3.449375 35 H 2.844578 2.359427 6.089889 3.348574 4.011808 36 H 2.442511 7.132036 10.548232 6.048767 6.850968 37 H 4.410666 8.648173 11.383409 6.625775 7.510027 38 H 6.753318 10.704443 12.722764 8.012569 9.057687 39 H 7.106752 9.643681 9.790061 5.760512 7.680838 40 H 4.914961 7.284176 7.969028 3.583811 5.777586 41 H 6.501528 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498188 2.587387 5.970213 5.890143 43 H 7.268924 2.557516 4.499190 5.745015 5.021910 44 H 3.696921 2.323570 6.410423 3.345464 2.051493 45 H 3.624503 3.890426 6.706642 2.569671 2.057496 46 H 4.224037 4.805363 5.409999 2.566730 5.213233 47 H 3.538540 4.577030 6.401583 3.903016 5.931651 48 H 4.648381 3.725027 4.678877 3.271170 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849094 6.687452 0.000000 9 N 9.805653 12.011506 7.606905 0.000000 10 C 1.318912 1.355953 6.150979 10.861365 0.000000 11 C 2.201429 1.318532 5.760392 11.720699 2.082834 12 C 2.440058 3.587216 3.289141 9.910628 3.467768 13 C 3.199071 4.419376 2.954250 9.961463 4.224321 14 C 4.643875 5.818384 2.463371 10.008408 5.715311 15 C 5.691596 6.888966 3.133201 10.287431 6.727056 16 C 4.971029 6.463247 1.301479 8.865704 6.188447 17 C 6.461789 8.097052 2.300805 7.744424 7.714551 18 C 5.739180 7.616711 1.376340 6.843817 7.043578 19 C 8.880915 11.094806 6.465151 1.159381 9.991056 20 C 6.218585 8.288063 2.455724 5.377843 7.513936 21 C 7.225954 9.252782 3.729504 4.819498 8.479178 22 C 7.968913 10.078058 4.867719 3.501293 9.177959 23 C 7.829005 10.035705 5.070851 2.586440 9.009764 24 C 6.910300 9.155380 4.228682 3.501698 8.107717 25 C 6.046731 8.245180 2.849258 4.820762 7.315529 26 C 3.623574 4.165871 4.410380 11.311540 4.260260 27 C 4.003102 4.542517 5.168122 11.526019 4.471449 28 C 4.966002 4.962065 6.510774 12.850494 5.126903 29 C 5.553715 5.069188 7.179012 13.910121 5.576017 30 C 5.283284 4.724733 6.658579 13.741111 5.402090 31 C 4.369114 4.260255 5.336460 12.503951 4.764605 32 H 2.094475 2.144663 6.881645 10.889350 1.077422 33 H 3.224400 2.146904 6.089132 12.468693 3.140440 34 H 3.495038 5.414617 1.963204 8.144249 4.741847 35 H 5.064000 5.867488 3.314917 10.914582 6.006611 36 H 7.349221 8.954232 3.340512 7.705569 8.580447 37 H 7.620905 9.509403 4.075699 5.620147 8.854119 38 H 8.837937 10.897303 5.825665 3.482906 10.014791 39 H 7.088979 9.347631 4.861877 3.484183 8.220975 40 H 5.505642 7.691217 2.492030 5.632211 6.768669 41 H 3.955877 4.916841 4.920319 10.751169 4.542609 42 H 6.465167 5.755087 8.247498 14.918049 6.341984 43 H 6.038525 5.194165 7.413555 14.630729 6.060832 44 H 3.283484 3.900031 3.763820 10.634450 4.106971 45 H 2.617373 4.195218 2.695266 8.931396 3.813709 46 H 5.622698 7.073847 2.924832 9.532030 6.710782 47 H 6.652372 7.841616 3.442826 10.485878 7.718579 48 H 5.881056 6.795666 4.132950 11.228273 6.761999 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438666 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866528 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892061 2.503900 1.499627 2.477757 17 C 7.054497 4.644423 4.772427 3.903910 4.683076 18 C 6.703016 4.263462 4.238716 3.656583 4.326145 19 C 10.730412 8.836402 8.881909 8.881641 9.192126 20 C 7.544250 5.242690 5.250233 4.912803 5.438278 21 C 8.530582 6.309419 6.508930 6.131036 6.725380 22 C 9.484766 7.380775 7.568035 7.321335 7.829574 23 C 9.563882 7.548892 7.585633 7.508458 7.869309 24 C 8.698693 6.687490 6.542262 6.558385 6.808817 25 C 7.652921 5.487303 5.288055 5.200210 5.508622 26 C 3.288793 2.527654 1.516856 2.516161 3.004353 27 C 4.020757 3.635617 2.525752 3.555135 3.568257 28 C 4.601432 4.770868 3.793463 4.696252 4.572380 29 C 4.613963 5.106090 4.334196 5.072474 5.081264 30 C 3.982184 4.384110 3.832060 4.406651 4.702474 31 C 3.266578 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453790 5.119492 6.636143 7.564190 33 H 1.077247 2.824507 3.701144 4.708879 5.897320 34 H 4.702454 2.635683 1.919556 2.480675 3.010684 35 H 4.635087 2.753794 2.157521 1.089632 2.153933 36 H 7.919320 5.584698 5.822195 4.936929 5.688734 37 H 8.706277 6.488323 6.815149 6.306695 7.009520 38 H 10.310802 8.253313 8.534870 8.253697 8.805591 39 H 9.002478 7.132145 6.871155 7.025582 7.144495 40 H 7.110858 4.981052 4.553563 4.566516 4.737039 41 H 4.528558 3.894212 2.722211 3.780572 3.654791 42 H 5.437347 6.153091 5.413544 6.115785 6.037553 43 H 4.438187 5.042314 4.676272 5.095198 5.453681 44 H 2.639858 1.086321 2.183122 2.664018 4.134652 45 H 3.272770 1.087361 2.157214 2.846158 4.212743 46 H 6.182675 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686301 3.498573 2.163572 1.088366 48 H 5.818016 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715999 6.598284 5.684439 0.000000 20 C 3.586465 2.530830 1.466050 4.218463 0.000000 21 C 4.714122 3.015204 2.496379 3.708476 1.398864 22 C 5.964652 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257386 1.427059 2.791404 24 C 5.521117 4.938254 3.753424 2.446633 2.417639 25 C 4.140473 3.761186 2.479055 3.709263 1.398247 26 C 3.835226 6.192052 5.723104 10.259295 6.735351 27 C 4.828304 7.188274 6.530943 10.535852 7.363993 28 C 6.071713 8.467170 7.875500 11.878834 8.740179 29 C 6.522821 8.911510 8.508116 12.900162 9.518456 30 C 5.828942 8.134686 7.910538 12.683250 9.047372 31 C 4.499867 6.781646 6.560178 11.427215 7.714891 32 H 7.058364 8.499383 7.730645 10.101948 8.036111 33 H 5.474570 7.183821 7.018297 11.441212 8.011351 34 H 2.471888 4.215849 3.205211 7.089149 3.804148 35 H 2.117586 4.259725 4.326702 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718732 2.721930 4.570632 2.155747 38 H 6.851520 5.050509 4.634702 2.667381 3.396671 39 H 6.157500 5.875940 4.619400 2.667713 3.397196 40 H 3.756134 4.032377 2.676904 4.580455 2.144324 41 H 4.848318 7.103300 6.269621 9.803115 6.921687 42 H 7.580030 9.971272 9.580135 13.922538 10.586929 43 H 6.474262 8.684002 8.601407 13.555835 9.809051 44 H 3.044829 4.662690 4.599761 9.536034 5.744237 45 H 2.631283 3.929402 3.454797 7.854734 4.314298 46 H 2.745179 4.782769 4.140807 8.473237 5.014670 47 H 2.699150 4.526636 4.395814 9.381830 5.560750 48 H 3.427842 5.713698 5.375106 10.150677 6.475190 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015683 9.054220 9.000452 7.886263 6.675563 27 C 8.707205 9.619749 9.370687 8.140694 7.048271 28 C 10.084179 11.001253 10.734300 9.485974 8.414383 29 C 10.820561 11.834406 11.695289 10.506543 9.357646 30 C 10.279461 11.387153 11.408388 10.317622 9.086619 31 C 8.923406 10.050461 10.127069 9.085920 7.826815 32 H 8.962027 9.525647 9.241085 8.344303 7.703691 33 H 8.978481 10.028888 10.215399 9.381213 8.253442 34 H 5.150201 6.028447 5.845087 4.704521 3.519368 35 H 6.802330 8.064111 8.377914 7.511606 6.139754 36 H 2.910030 4.235248 5.267263 5.288778 4.294034 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386335 3.862118 3.384036 2.136546 1.079655 41 H 8.287253 9.088113 8.706878 7.420465 6.425486 42 H 11.895143 12.900335 12.735466 11.527313 10.398110 43 H 10.990089 12.148000 12.254038 11.213256 9.952414 44 H 6.707658 7.877586 8.207106 7.446346 6.198491 45 H 5.309643 6.355456 6.568312 5.797348 4.631521 46 H 6.363207 7.338821 7.212746 6.061546 4.841849 47 H 6.749456 7.894719 8.044389 7.084384 5.783834 48 H 7.780934 8.868511 8.852843 7.736667 6.467117 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140931 5.140085 5.716501 6.264077 6.259484 33 H 3.391234 4.303558 4.732821 4.444692 3.555404 34 H 3.181807 3.591486 4.973154 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235032 8.256945 9.529095 9.938335 9.113072 37 H 8.325917 9.154343 10.513655 11.135369 10.472046 38 H 10.034679 10.647038 12.029440 12.830514 12.335112 39 H 8.102651 8.174849 9.471863 10.586603 10.537714 40 H 5.847098 6.099530 7.447737 8.446288 8.271481 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175524 5.236268 4.262830 45 H 3.443815 4.433350 5.668927 6.124805 5.451843 46 H 3.360045 3.611983 4.716919 5.485408 5.324400 47 H 3.996065 4.611342 5.522888 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720894 0.000000 33 H 2.930164 4.152622 0.000000 34 H 4.416303 5.385354 5.244206 0.000000 35 H 2.803854 7.005375 4.399698 3.489751 0.000000 36 H 7.763254 9.346590 8.018284 5.252167 5.199631 37 H 9.097931 9.409980 9.050683 5.697555 6.828508 38 H 10.983890 10.346235 10.833151 7.058340 8.936543 39 H 9.378721 8.349562 9.753880 4.965046 8.038297 40 H 7.068425 7.169725 7.725621 2.692898 5.585118 41 H 3.358287 5.065704 5.002570 3.154105 4.414042 42 H 3.376724 6.948028 5.218421 6.904251 5.946839 43 H 2.129348 6.938473 3.783372 6.532513 4.530010 44 H 2.971433 5.153166 2.542281 3.533468 2.451454 45 H 4.131067 4.681275 3.705979 2.394653 3.255368 46 H 4.353230 7.438342 6.390457 2.554065 3.054014 47 H 4.500982 8.580163 6.691443 3.838822 2.508830 48 H 3.199625 7.596590 5.773604 3.653538 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264131 0.000000 38 H 4.686512 2.449511 0.000000 39 H 6.303710 4.943407 4.291270 0.000000 40 H 4.768321 4.285667 4.942264 2.466164 0.000000 41 H 8.176554 8.845209 10.139105 7.350624 5.424771 42 H 10.993531 12.213388 13.901211 11.568677 9.467821 43 H 9.609605 11.098070 13.062262 11.487126 9.183533 44 H 5.522804 6.718541 8.684803 7.984308 5.778342 45 H 4.826138 5.501583 7.205791 6.319611 4.273358 46 H 5.800375 6.802817 8.359041 6.286941 3.970235 47 H 5.429786 6.937238 8.818643 7.498750 5.131889 48 H 6.718270 8.072712 9.857315 7.990390 5.624836 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245735 4.714976 0.000000 45 H 4.478128 7.181691 6.118547 1.767179 0.000000 46 H 3.372014 6.437116 6.187964 4.651477 4.331316 47 H 4.720722 6.816601 6.074782 4.767087 4.906085 48 H 3.316141 5.104182 4.705444 4.427652 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972492757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573986632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000011 -0.000023 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2533 464. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 386. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000150 0.000005383 0.000002058 2 9 0.000002779 0.000004122 0.000001988 3 9 -0.000002597 -0.000002183 -0.000001133 4 8 -0.000000937 -0.000001227 -0.000000535 5 7 0.000004476 -0.000001103 0.000000320 6 7 0.000004362 -0.000003607 -0.000000893 7 7 0.000006993 -0.000002880 -0.000000189 8 7 -0.000001348 0.000001138 0.000000159 9 7 -0.000003489 -0.000007277 -0.000003175 10 6 0.000006006 -0.000004524 -0.000000759 11 6 0.000006132 -0.000001043 0.000000236 12 6 0.000003060 0.000000687 0.000000609 13 6 0.000000262 0.000000837 0.000000339 14 6 -0.000001048 0.000003067 0.000001025 15 6 -0.000003851 0.000003246 0.000000723 16 6 -0.000001029 0.000003066 0.000001033 17 6 -0.000000345 0.000003913 0.000001467 18 6 -0.000001128 0.000001570 0.000000393 19 6 -0.000003553 -0.000005487 -0.000002895 20 6 -0.000001589 -0.000000294 -0.000000284 21 6 -0.000000862 -0.000000136 -0.000000025 22 6 -0.000001109 -0.000001995 -0.000000970 23 6 -0.000002517 -0.000003939 -0.000001761 24 6 -0.000003422 -0.000004132 -0.000001708 25 6 -0.000002667 -0.000002397 -0.000001229 26 6 0.000000222 0.000000827 0.000000295 27 6 -0.000001206 -0.000000750 -0.000000398 28 6 -0.000001137 -0.000000678 -0.000000484 29 6 -0.000000012 0.000001080 0.000000423 30 6 0.000001303 0.000002717 0.000001238 31 6 0.000001468 0.000002536 0.000001131 32 1 0.000006329 -0.000006379 -0.000001554 33 1 0.000006600 0.000000887 0.000001194 34 1 -0.000001274 -0.000001117 -0.000000648 35 1 -0.000000082 0.000004556 0.000001708 36 1 0.000000075 0.000004547 0.000001766 37 1 0.000000075 0.000001457 0.000000537 38 1 -0.000000841 -0.000001717 -0.000000812 39 1 -0.000004334 -0.000005626 -0.000002701 40 1 -0.000003410 -0.000002441 -0.000001406 41 1 -0.000002153 -0.000002086 -0.000001062 42 1 -0.000000072 0.000001120 0.000000393 43 1 0.000002374 0.000004060 0.000001847 44 1 0.000003916 0.000002243 0.000001387 45 1 0.000002980 -0.000000003 0.000000376 46 1 -0.000004810 0.000001719 0.000000009 47 1 -0.000004745 0.000004862 0.000001215 48 1 -0.000003995 0.000003381 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007277 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000067 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= 5.87D-11 DEPred=-3.71D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-8.10187409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45843 0.54157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 -0.00000 0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 R33 2.64347 0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 -0.00000 -0.00000 -0.00000 2.64317 R38 2.04120 -0.00000 -0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 -0.00000 0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 -0.00000 0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 -0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 -0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 -0.00000 0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 0.00000 -0.00000 1.92738 A13 2.13889 0.00000 -0.00000 0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 0.00000 2.21683 A15 1.97149 0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.430245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902442 8.102872 6.706422 2 9 0 -1.699277 11.030194 3.033317 3 9 0 2.320436 9.171559 -0.074986 4 8 0 1.177585 8.315604 4.491144 5 7 0 1.079834 11.286288 4.981160 6 7 0 2.365001 11.070283 5.328377 7 7 0 2.159985 13.023989 4.212445 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576365 4.014597 12.029184 10 6 0 2.968597 12.139602 4.846965 11 6 0 0.978610 12.447411 4.314605 12 6 0 0.046885 10.313644 5.240529 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261718 7.089067 3.486859 16 6 0 -1.427504 7.895020 5.824001 17 6 0 -2.170444 7.374842 8.072032 18 6 0 -0.877059 7.027928 7.795430 19 6 0 2.820369 4.524950 11.313520 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208784 6.272137 10.078870 22 6 0 0.686818 5.661132 10.934427 23 6 0 1.889665 5.153229 10.432867 24 6 0 2.180756 5.263827 9.070539 25 6 0 1.275253 5.874570 8.223251 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221021 9.172603 1.994431 28 6 0 1.316976 9.629085 0.693063 29 6 0 0.422668 10.534037 0.153055 30 6 0 -0.605853 11.000351 0.960014 31 6 0 -0.699050 10.542220 2.258824 32 1 0 4.029069 12.289100 4.964804 33 1 0 0.039478 12.822858 3.943754 34 1 0 0.993771 7.855470 5.327939 35 1 0 -2.085064 8.974372 4.124947 36 1 0 -2.727321 7.232084 8.981707 37 1 0 -1.126494 6.675046 10.482837 38 1 0 0.465392 5.580109 11.988532 39 1 0 3.109674 4.870379 8.684134 40 1 0 1.494080 5.955000 7.169068 41 1 0 1.937966 8.466340 2.381128 42 1 0 0.532955 10.865638 -0.868447 43 1 0 -1.330830 11.713252 0.596399 44 1 0 -0.907595 10.831383 5.208788 45 1 0 0.198769 9.920684 6.242959 46 1 0 -0.410918 6.452188 3.721433 47 1 0 -2.176941 6.517091 3.627398 48 1 0 -1.196978 7.386883 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848558 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647508 4.215518 4.784174 0.000000 5 N 5.382303 3.403400 5.619233 3.012413 0.000000 6 N 6.200846 4.667682 5.727431 3.114349 1.348655 7 N 7.487688 4.501051 5.766196 4.817849 2.185693 8 N 2.551119 5.225412 7.391480 2.794644 4.523120 9 N 9.328490 12.568875 13.216753 9.004157 10.429995 10 C 7.363549 5.129244 5.784029 4.237604 2.076915 11 C 6.297489 3.289572 5.639167 4.140360 1.342665 12 C 3.966722 2.904188 5.893054 2.414999 1.442322 13 C 3.993444 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753047 3.991195 5.464004 2.909155 5.033136 16 C 1.731274 4.206078 7.104552 2.956330 4.300909 17 C 1.711941 6.242776 9.474709 4.991702 5.951236 18 C 2.538429 6.274703 8.761426 4.098534 5.466550 19 C 8.171747 11.458934 12.310117 7.975751 9.425706 20 C 3.975516 7.546838 9.489561 4.772256 6.241995 21 C 4.688368 8.631367 10.858380 6.109047 7.265597 22 C 6.059778 9.846208 11.670432 6.985912 8.199892 23 C 6.749153 10.108044 11.258220 6.768437 8.245686 24 C 6.283958 9.206177 9.946382 5.593796 7.362410 25 C 4.971844 7.897069 8.990177 4.460584 6.311579 26 C 5.203823 2.363852 3.615359 2.349413 2.870369 27 C 6.352175 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930349 30 C 6.833074 2.344152 3.602621 4.780941 4.369544 31 C 5.530504 1.355880 4.054957 3.669173 3.336042 32 H 8.282728 6.174903 6.167493 4.913653 3.115106 33 H 6.210112 2.658159 5.889399 4.680840 2.125935 34 H 4.140277 4.753595 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132031 10.548228 6.048757 6.850940 37 H 4.410668 8.648165 11.383389 6.625753 7.509986 38 H 6.753320 10.704443 12.722743 8.012552 9.057665 39 H 7.106750 9.643706 9.790058 5.760530 7.680895 40 H 4.914957 7.284200 7.969031 3.583839 5.777644 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268919 2.557516 4.499190 5.745015 5.021925 44 H 3.696903 2.323567 6.410419 3.345464 2.051494 45 H 3.624465 3.890424 6.706646 2.569673 2.057495 46 H 4.224051 4.805363 5.409998 2.566733 5.213230 47 H 3.538565 4.577029 6.401582 3.903019 5.931652 48 H 4.648395 3.725026 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687456 0.000000 9 N 9.805658 12.011523 7.606903 0.000000 10 C 1.318912 1.355953 6.150977 10.861370 0.000000 11 C 2.201429 1.318532 5.760401 11.720725 2.082834 12 C 2.440057 3.587216 3.289154 9.910654 3.467768 13 C 3.199080 4.419371 2.954254 9.961468 4.224325 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691604 6.888964 3.133190 10.287407 6.727061 16 C 4.971019 6.463243 1.301480 8.865702 6.188439 17 C 6.461748 8.097031 2.300805 7.744424 7.714515 18 C 5.739158 7.616703 1.376340 6.843816 7.043559 19 C 8.880917 11.094821 6.465149 1.159381 9.991057 20 C 6.218570 8.288062 2.455724 5.377842 7.513922 21 C 7.225909 9.252758 3.729503 4.819498 8.479135 22 C 7.968878 10.078042 4.867717 3.501293 9.177924 23 C 7.829003 10.035715 5.070849 2.586439 9.009761 24 C 6.910330 9.155415 4.228682 3.501697 8.107746 25 C 6.046758 8.245212 2.849258 4.820762 7.315555 26 C 3.623599 4.165872 4.410381 11.311541 4.260279 27 C 4.003133 4.542511 5.168120 11.526011 4.471470 28 C 4.966039 4.962065 6.510771 12.850484 5.126934 29 C 5.553753 5.069199 7.179011 13.910116 5.576055 30 C 5.283319 4.724751 6.658580 13.741114 5.402126 31 C 4.369143 4.260269 5.336463 12.503957 4.764633 32 H 2.094474 2.144663 6.881640 10.889343 1.077422 33 H 3.224400 2.146904 6.089145 12.468729 3.140440 34 H 3.495039 5.414607 1.963203 8.144248 4.741841 35 H 5.064006 5.867495 3.314918 10.914582 6.006619 36 H 7.349172 8.954205 3.340512 7.705569 8.580402 37 H 7.620834 9.509356 4.075696 5.620148 8.854050 38 H 8.837884 10.897272 5.825663 3.482906 10.014738 39 H 7.089038 9.347688 4.861877 3.484182 8.221032 40 H 5.505703 7.691272 2.492031 5.632210 6.768727 41 H 3.955901 4.916826 4.920315 10.751155 4.542621 42 H 6.465207 5.755099 8.247496 14.918042 6.342024 43 H 6.038559 5.194190 7.413558 14.630736 6.060871 44 H 3.283482 3.900034 3.763841 10.634484 4.106971 45 H 2.617364 4.195219 2.695279 8.931428 3.813704 46 H 5.622703 7.073839 2.924816 9.531999 6.710783 47 H 6.652377 7.841615 3.442812 10.485848 7.718583 48 H 5.881072 6.795665 4.132939 11.228248 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560259 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054485 4.644408 4.772419 3.903910 4.683083 18 C 6.703017 4.263464 4.238715 3.656582 4.326141 19 C 10.730437 8.836425 8.881913 8.881637 9.192104 20 C 7.544259 5.242701 5.250234 4.912801 5.438266 21 C 8.530572 6.309413 6.508922 6.131033 6.725375 22 C 9.484765 7.380776 7.568029 7.321331 7.829564 23 C 9.563902 7.548913 7.585637 7.508454 7.869289 24 C 8.698732 6.687528 6.542276 6.558381 6.808790 25 C 7.652957 5.487340 5.288069 5.200207 5.508597 26 C 3.288781 2.527655 1.516856 2.516161 3.004353 27 C 4.020738 3.635618 2.525752 3.555135 3.568257 28 C 4.601415 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072473 5.081262 30 C 3.982184 4.384112 3.832061 4.406650 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119499 6.636148 7.564198 33 H 1.077247 2.824506 3.701127 4.708874 5.897306 34 H 4.702446 2.635688 1.919557 2.480672 3.010678 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919306 5.584680 5.822186 4.936930 5.688744 37 H 8.706248 6.488298 6.815132 6.306691 7.009523 38 H 10.310790 8.253306 8.534859 8.253693 8.805585 39 H 9.002534 7.132196 6.871176 7.025580 7.144461 40 H 7.110912 4.981106 4.553588 4.566514 4.737004 41 H 4.528534 3.894212 2.722211 3.780572 3.654791 42 H 5.437338 6.153092 5.413544 6.115784 6.037551 43 H 4.438194 5.042315 4.676272 5.095197 5.453679 44 H 2.639863 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846153 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714121 3.015206 2.496379 3.708475 1.398863 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446633 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192047 5.723102 10.259295 6.735350 27 C 4.828303 7.188269 6.530939 10.535844 7.363988 28 C 6.071711 8.467166 7.875495 11.878825 8.740174 29 C 6.522820 8.911507 8.508113 12.900158 9.518453 30 C 5.828942 8.134683 7.910538 12.683253 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714894 32 H 7.058353 8.499339 7.730619 10.101939 8.036088 33 H 5.474573 7.183824 7.018309 11.441245 8.011370 34 H 2.471884 4.215840 3.205205 7.089147 3.804144 35 H 2.117586 4.259726 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718736 2.721929 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269614 9.803102 6.921679 42 H 7.580029 9.971269 9.580132 13.922533 10.586926 43 H 6.474262 8.684000 8.601408 13.555841 9.809054 44 H 3.044835 4.662685 4.599773 9.536066 5.744258 45 H 2.631274 3.929376 3.454795 7.854764 4.314310 46 H 2.745179 4.782775 4.140799 8.473208 5.014653 47 H 2.699150 4.526649 4.395810 9.381802 5.560737 48 H 3.427842 5.713704 5.375102 10.150654 6.475178 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015674 9.054213 9.000452 7.886272 6.675572 27 C 8.707192 9.619736 9.370680 8.140695 7.048273 28 C 10.084167 11.001240 10.734292 9.485973 8.414383 29 C 10.820552 11.834397 11.695285 10.506546 9.357649 30 C 10.279456 11.387149 11.408391 10.317631 9.086627 31 C 8.923401 10.050459 10.127074 9.085932 7.826826 32 H 8.961970 9.525597 9.241072 8.344326 7.703712 33 H 8.978488 10.028902 10.215429 9.381255 8.253481 34 H 5.150187 6.028436 5.845084 4.704529 3.519379 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287237 9.088095 8.706866 7.420461 6.425485 42 H 11.895133 12.900325 12.735461 11.527314 10.398112 43 H 10.990086 12.147999 12.254043 11.213267 9.952424 44 H 6.707664 7.877600 8.207136 7.446389 6.198532 45 H 5.309634 6.355458 6.568339 5.797395 4.631567 46 H 6.363198 7.338806 7.212719 6.061510 4.841815 47 H 6.749455 7.894710 8.044365 7.084347 5.783799 48 H 7.780928 8.868500 8.852823 7.736640 6.467093 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140957 5.140117 5.716547 6.264129 6.259531 33 H 3.391204 4.303517 4.732777 4.444652 3.555374 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235026 8.256939 9.529091 9.938331 9.113069 37 H 8.325901 9.154324 10.513637 11.135355 10.472034 38 H 10.034668 10.647021 12.029423 12.830501 12.335105 39 H 8.102666 8.174855 9.471867 10.586611 10.537729 40 H 5.847116 6.099541 7.447745 8.446298 8.271496 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451844 46 H 3.360044 3.611982 4.716918 5.485406 5.324398 47 H 3.996065 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795495 4.215037 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720929 0.000000 33 H 2.930140 4.152623 0.000000 34 H 4.416303 5.385349 5.244196 0.000000 35 H 2.803854 7.005384 4.399699 3.489750 0.000000 36 H 7.763249 9.346536 8.018286 5.252157 5.199632 37 H 9.097919 9.409895 9.050674 5.697534 6.828508 38 H 10.983883 10.346164 10.833157 7.058325 8.936544 39 H 9.378740 8.349618 9.753934 4.965064 8.038298 40 H 7.068444 7.169782 7.725671 2.692926 5.585119 41 H 3.358287 5.065727 5.002530 3.154102 4.414042 42 H 3.376724 6.948085 5.218382 6.904250 5.946839 43 H 2.129348 6.938522 3.783352 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394660 3.255361 46 H 4.353229 7.438346 6.390440 2.554058 3.054014 47 H 4.500980 8.580169 6.691434 3.838816 2.508830 48 H 3.199623 7.596608 5.773584 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264140 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176548 8.845187 10.139084 7.350627 5.424780 42 H 10.993528 12.213373 13.901198 11.568682 9.467829 43 H 9.609602 11.098060 13.062257 11.487143 9.183549 44 H 5.522796 6.718530 8.684809 7.984362 5.778395 45 H 4.826108 5.501550 7.205782 6.319674 4.273425 46 H 5.800383 6.802816 8.359029 6.286898 3.970189 47 H 5.429803 6.937250 8.818641 7.498702 5.131839 48 H 6.718279 8.072714 9.857308 7.990357 5.624804 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478132 7.181694 6.118547 1.767179 0.000000 46 H 3.372014 6.437114 6.187962 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767090 4.906079 48 H 3.316141 5.104180 4.705441 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972103609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573597497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3249. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2098 334. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2726 373. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000125 0.000005393 0.000002061 2 9 0.000002783 0.000004146 0.000001943 3 9 -0.000002569 -0.000002198 -0.000001158 4 8 -0.000001016 -0.000001231 -0.000000590 5 7 0.000004657 -0.000001145 0.000000162 6 7 0.000004361 -0.000003550 -0.000000805 7 7 0.000007002 -0.000002867 -0.000000176 8 7 -0.000001366 0.000001202 0.000000216 9 7 -0.000003525 -0.000007246 -0.000003167 10 6 0.000005963 -0.000004606 -0.000000865 11 6 0.000006138 -0.000000873 0.000000463 12 6 0.000003058 0.000000581 0.000000616 13 6 0.000000260 0.000000674 0.000000296 14 6 -0.000001082 0.000003070 0.000001036 15 6 -0.000003851 0.000003286 0.000000741 16 6 -0.000000909 0.000003014 0.000001028 17 6 -0.000000371 0.000003832 0.000001405 18 6 -0.000001071 0.000001594 0.000000429 19 6 -0.000003340 -0.000005609 -0.000002765 20 6 -0.000001582 -0.000000305 -0.000000279 21 6 -0.000000913 -0.000000119 -0.000000115 22 6 -0.000001298 -0.000001943 -0.000000929 23 6 -0.000002517 -0.000003952 -0.000001770 24 6 -0.000003339 -0.000004102 -0.000001855 25 6 -0.000002762 -0.000002317 -0.000001253 26 6 0.000000229 0.000000838 0.000000345 27 6 -0.000001164 -0.000000761 -0.000000444 28 6 -0.000001165 -0.000000675 -0.000000386 29 6 -0.000000013 0.000001096 0.000000402 30 6 0.000001340 0.000002724 0.000001186 31 6 0.000001391 0.000002590 0.000001155 32 1 0.000006316 -0.000006378 -0.000001587 33 1 0.000006557 0.000000879 0.000001200 34 1 -0.000001269 -0.000001129 -0.000000601 35 1 -0.000000086 0.000004564 0.000001710 36 1 0.000000074 0.000004563 0.000001746 37 1 0.000000087 0.000001407 0.000000535 38 1 -0.000000848 -0.000001743 -0.000000780 39 1 -0.000004310 -0.000005610 -0.000002696 40 1 -0.000003392 -0.000002425 -0.000001379 41 1 -0.000002161 -0.000002098 -0.000001083 42 1 -0.000000084 0.000001122 0.000000399 43 1 0.000002386 0.000004057 0.000001852 44 1 0.000003847 0.000002259 0.000001362 45 1 0.000002974 0.000000044 0.000000422 46 1 -0.000004792 0.000001705 0.000000017 47 1 -0.000004749 0.000004848 0.000001206 48 1 -0.000004007 0.000003395 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007246 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000025 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= -6.55D-11 DEPred=-3.43D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.08345629D-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= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 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D85 0.00448 0.00000 0.00000 -0.00000 -0.00000 0.00448 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12347 0.00000 0.00000 -0.00000 -0.00000 -3.12347 D88 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D89 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D90 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D91 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D92 -3.13551 0.00000 0.00000 -0.00000 -0.00000 -3.13551 D93 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D94 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D95 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D96 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D97 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D98 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 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=-2.924514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902448 8.102859 6.706416 2 9 0 -1.699269 11.030201 3.033326 3 9 0 2.320429 9.171558 -0.074992 4 8 0 1.177583 8.315593 4.491138 5 7 0 1.079843 11.286280 4.981157 6 7 0 2.365013 11.070268 5.328355 7 7 0 2.159988 13.023986 4.212445 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576368 4.014619 12.029195 10 6 0 2.968606 12.139590 4.846945 11 6 0 0.978613 12.447410 4.314616 12 6 0 0.046894 10.313636 5.240530 13 6 0 0.063549 9.133600 4.239015 14 6 0 -1.257828 8.318818 4.395546 15 6 0 -1.261728 7.089070 3.486855 16 6 0 -1.427506 7.895018 5.824000 17 6 0 -2.170451 7.374828 8.072027 18 6 0 -0.877062 7.027924 7.795429 19 6 0 2.820372 4.524967 11.313529 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208796 6.272121 10.078868 22 6 0 0.686807 5.661122 10.934427 23 6 0 1.889665 5.153240 10.432872 24 6 0 2.180766 5.263853 9.070548 25 6 0 1.275262 5.874590 8.223257 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221017 9.172600 1.994428 28 6 0 1.316972 9.629085 0.693061 29 6 0 0.422667 10.534044 0.153058 30 6 0 -0.605850 11.000360 0.960021 31 6 0 -0.699046 10.542225 2.258830 32 1 0 4.029080 12.289084 4.964772 33 1 0 0.039477 12.822864 3.943781 34 1 0 0.993770 7.855461 5.327935 35 1 0 -2.085063 8.974377 4.124950 36 1 0 -2.727330 7.232066 8.981700 37 1 0 -1.126515 6.675013 10.482831 38 1 0 0.465373 5.580086 11.988530 39 1 0 3.109693 4.870422 8.684148 40 1 0 1.494097 5.955032 7.169078 41 1 0 1.937960 8.466332 2.381121 42 1 0 0.532953 10.865648 -0.868444 43 1 0 -1.330825 11.713266 0.596410 44 1 0 -0.907585 10.831377 5.208797 45 1 0 0.198784 9.920674 6.242960 46 1 0 -0.410929 6.452186 3.721426 47 1 0 -2.176952 6.517097 3.627395 48 1 0 -1.196988 7.386889 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848563 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647512 4.215518 4.784174 0.000000 5 N 5.382316 3.403394 5.619230 3.012416 0.000000 6 N 6.200864 4.667672 5.727412 3.114347 1.348655 7 N 7.487700 4.501041 5.766200 4.817858 2.185693 8 N 2.551119 5.225409 7.391482 2.794644 4.523116 9 N 9.328490 12.568866 13.216760 9.004157 10.429982 10 C 7.363566 5.129232 5.784014 4.237607 2.076915 11 C 6.297497 3.289566 5.639178 4.140370 1.342665 12 C 3.966734 2.904188 5.893054 2.415000 1.442322 13 C 3.993449 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753039 3.991195 5.464005 2.909154 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300912 17 C 1.711941 6.242777 9.474711 4.991707 5.951247 18 C 2.538429 6.274701 8.761429 4.098536 5.466553 19 C 8.171747 11.458926 12.310124 7.975751 9.425694 20 C 3.975516 7.546834 9.489565 4.772258 6.241993 21 C 4.688368 8.631367 10.858388 6.109054 7.265606 22 C 6.059777 9.846206 11.670441 6.985918 8.199896 23 C 6.749154 10.108037 11.258226 6.768437 8.245677 24 C 6.283959 9.206166 9.946385 5.593790 7.362389 25 C 4.971845 7.897059 8.990179 4.460577 6.311560 26 C 5.203826 2.363852 3.615359 2.349413 2.870366 27 C 6.352177 3.613594 2.343332 2.640059 3.661711 28 C 7.502887 4.066654 1.343935 4.021204 4.603292 29 C 7.740385 3.611749 2.347312 4.930554 4.930344 30 C 6.833077 2.344152 3.602621 4.780941 4.369537 31 C 5.530508 1.355880 4.054957 3.669173 3.336036 32 H 8.282747 6.174890 6.167469 4.913654 3.115106 33 H 6.210115 2.658160 5.889424 4.680852 2.125935 34 H 4.140281 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348575 4.011810 36 H 2.442511 7.132033 10.548230 6.048762 6.850953 37 H 4.410667 8.648169 11.383399 6.625764 7.510007 38 H 6.753319 10.704443 12.722753 8.012560 9.057675 39 H 7.106751 9.643692 9.790058 5.760520 7.680864 40 H 4.914959 7.284187 7.969028 3.583824 5.777613 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890149 43 H 7.268922 2.557516 4.499190 5.745015 5.021917 44 H 3.696912 2.323568 6.410421 3.345464 2.051494 45 H 3.624484 3.890425 6.706643 2.569672 2.057496 46 H 4.224044 4.805363 5.409999 2.566732 5.213232 47 H 3.538553 4.577029 6.401583 3.903018 5.931652 48 H 4.648389 3.725027 4.678877 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687454 0.000000 9 N 9.805652 12.011511 7.606904 0.000000 10 C 1.318912 1.355953 6.150978 10.861364 0.000000 11 C 2.201429 1.318532 5.760396 11.720709 2.082834 12 C 2.440057 3.587216 3.289147 9.910639 3.467768 13 C 3.199075 4.419374 2.954251 9.961464 4.224323 14 C 4.643877 5.818385 2.463370 10.008405 5.715313 15 C 5.691600 6.888966 3.133195 10.287419 6.727059 16 C 4.971024 6.463245 1.301480 8.865702 6.188443 17 C 6.461768 8.097040 2.300805 7.744424 7.714532 18 C 5.739169 7.616706 1.376340 6.843816 7.043568 19 C 8.880913 11.094810 6.465149 1.159381 9.991054 20 C 6.218577 8.288062 2.455724 5.377842 7.513928 21 C 7.225931 9.252769 3.729504 4.819497 8.479156 22 C 7.968895 10.078049 4.867718 3.501293 9.177940 23 C 7.829002 10.035708 5.070850 2.586439 9.009760 24 C 6.910312 9.155395 4.228682 3.501697 8.107729 25 C 6.046742 8.245194 2.849258 4.820761 7.315540 26 C 3.623586 4.165872 4.410380 11.311539 4.260269 27 C 4.003117 4.542515 5.168121 11.526014 4.471460 28 C 4.966020 4.962065 6.510772 12.850488 5.126918 29 C 5.553733 5.069194 7.179011 13.910117 5.576035 30 C 5.283301 4.724742 6.658579 13.741111 5.402108 31 C 4.369128 4.260262 5.336461 12.503953 4.764619 32 H 2.094475 2.144663 6.881642 10.889343 1.077422 33 H 3.224400 2.146904 6.089138 12.468708 3.140440 34 H 3.495038 5.414613 1.963203 8.144248 4.741844 35 H 5.064003 5.867491 3.314918 10.914581 6.006615 36 H 7.349196 8.954217 3.340512 7.705569 8.580424 37 H 7.620870 9.509379 4.075698 5.620147 8.854085 38 H 8.837910 10.897286 5.825664 3.482905 10.014763 39 H 7.089005 9.347656 4.861877 3.484182 8.221000 40 H 5.505670 7.691242 2.492031 5.632210 6.768695 41 H 3.955888 4.916834 4.920317 10.751161 4.542615 42 H 6.465186 5.755093 8.247497 14.918044 6.342003 43 H 6.038541 5.194177 7.413557 14.630731 6.060851 44 H 3.283483 3.900033 3.763830 10.634465 4.106971 45 H 2.617369 4.195218 2.695272 8.931410 3.813707 46 H 5.622700 7.073844 2.924823 9.532014 6.710783 47 H 6.652374 7.841616 3.442819 10.485863 7.718581 48 H 5.881063 6.795666 4.132944 11.228260 6.762005 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438661 1.547836 0.000000 14 C 4.696114 2.528953 1.560259 0.000000 15 C 5.866525 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054490 4.644415 4.772423 3.903910 4.683080 18 C 6.703016 4.263462 4.238715 3.656583 4.326143 19 C 10.730422 8.836412 8.881910 8.881638 9.192115 20 C 7.544254 5.242694 5.250233 4.912802 5.438272 21 C 8.530576 6.309416 6.508926 6.131035 6.725377 22 C 9.484764 7.380775 7.568032 7.321333 7.829569 23 C 9.563890 7.548901 7.585634 7.508456 7.869299 24 C 8.698710 6.687508 6.542268 6.558383 6.808804 25 C 7.652937 5.487320 5.288061 5.200209 5.508610 26 C 3.288788 2.527655 1.516856 2.516161 3.004353 27 C 4.020748 3.635617 2.525752 3.555135 3.568257 28 C 4.601424 4.770869 3.793463 4.696252 4.572380 29 C 4.613959 5.106091 4.334196 5.072474 5.081263 30 C 3.982184 4.384111 3.832061 4.406651 4.702473 31 C 3.266578 3.082081 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119496 6.636146 7.564194 33 H 1.077247 2.824507 3.701136 4.708877 5.897314 34 H 4.702450 2.635686 1.919557 2.480673 3.010680 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919312 5.584689 5.822191 4.936930 5.688739 37 H 8.706262 6.488311 6.815141 6.306693 7.009522 38 H 10.310795 8.253309 8.534864 8.253695 8.805588 39 H 9.002503 7.132168 6.871164 7.025581 7.144478 40 H 7.110883 4.981077 4.553574 4.566515 4.737022 41 H 4.528547 3.894212 2.722211 3.780572 3.654791 42 H 5.437342 6.153091 5.413544 6.115784 6.037553 43 H 4.438190 5.042314 4.676272 5.095198 5.453681 44 H 2.639861 1.086321 2.183123 2.664020 4.134654 45 H 3.272772 1.087361 2.157213 2.846155 4.212741 46 H 6.182670 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818013 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723103 10.259294 6.735350 27 C 4.828304 7.188272 6.530941 10.535847 7.363990 28 C 6.071712 8.467168 7.875497 11.878828 8.740176 29 C 6.522821 8.911508 8.508114 12.900159 9.518455 30 C 5.828942 8.134684 7.910538 12.683250 9.047372 31 C 4.499867 6.781644 6.560178 11.427216 7.714892 32 H 7.058358 8.499361 7.730631 10.101940 8.036098 33 H 5.474571 7.183822 7.018302 11.441226 8.011359 34 H 2.471886 4.215844 3.205208 7.089147 3.804146 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396671 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103297 6.269617 9.803107 6.921683 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684001 8.601407 13.555837 9.809052 44 H 3.044831 4.662687 4.599767 9.536048 5.744247 45 H 2.631279 3.929388 3.454795 7.854747 4.314303 46 H 2.745179 4.782772 4.140803 8.473222 5.014661 47 H 2.699150 4.526643 4.395812 9.381816 5.560744 48 H 3.427842 5.713701 5.375104 10.150665 6.475184 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000451 7.886267 6.675567 27 C 8.707199 9.619742 9.370682 8.140694 7.048271 28 C 10.084173 11.001246 10.734295 9.485973 8.414383 29 C 10.820556 11.834402 11.695286 10.506544 9.357647 30 C 10.279459 11.387151 11.408389 10.317626 9.086622 31 C 8.923403 10.050460 10.127071 9.085925 7.826820 32 H 8.961998 9.525621 9.241076 8.344312 7.703699 33 H 8.978483 10.028894 10.215412 9.381232 8.253460 34 H 5.150194 6.028441 5.845085 4.704524 3.519372 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287245 9.088104 8.706872 7.420462 6.425485 42 H 11.895138 12.900330 12.735463 11.527313 10.398111 43 H 10.990087 12.147999 12.254040 11.213261 9.952418 44 H 6.707661 7.877593 8.207120 7.446365 6.198510 45 H 5.309638 6.355456 6.568324 5.797370 4.631542 46 H 6.363202 7.338813 7.212732 6.061528 4.841832 47 H 6.749456 7.894715 8.044378 7.084366 5.783818 48 H 7.780931 8.868505 8.852833 7.736653 6.467105 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140943 5.140100 5.716523 6.264102 6.259507 33 H 3.391220 4.303539 4.732800 4.444673 3.555390 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235029 8.256942 9.529093 9.938333 9.113070 37 H 8.325909 9.154334 10.513647 11.135362 10.472040 38 H 10.034673 10.647029 12.029432 12.830507 12.335108 39 H 8.102657 8.174851 9.471863 10.586606 10.537720 40 H 5.847105 6.099534 7.447740 8.446292 8.271487 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175522 5.236265 4.262827 45 H 3.443815 4.433351 5.668928 6.124806 5.451844 46 H 3.360045 3.611983 4.716919 5.485408 5.324400 47 H 3.996065 4.611342 5.522888 5.913112 5.448201 48 H 2.664159 3.039034 3.795497 4.215039 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720911 0.000000 33 H 2.930153 4.152623 0.000000 34 H 4.416303 5.385351 5.244201 0.000000 35 H 2.803854 7.005379 4.399699 3.489750 0.000000 36 H 7.763251 9.346562 8.018284 5.252162 5.199632 37 H 9.097926 9.409938 9.050678 5.697545 6.828509 38 H 10.983886 10.346199 10.833153 7.058333 8.936544 39 H 9.378729 8.349586 9.753904 4.965054 8.038297 40 H 7.068434 7.169750 7.725644 2.692911 5.585118 41 H 3.358287 5.065715 5.002551 3.154104 4.414042 42 H 3.376724 6.948056 5.218402 6.904251 5.946839 43 H 2.129348 6.938497 3.783363 6.532513 4.530010 44 H 2.971431 5.153166 2.542285 3.533471 2.451455 45 H 4.131067 4.681271 3.705982 2.394656 3.255365 46 H 4.353230 7.438344 6.390449 2.554061 3.054014 47 H 4.500981 8.580166 6.691439 3.838819 2.508830 48 H 3.199625 7.596599 5.773595 3.653535 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264135 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176551 8.845198 10.139094 7.350624 5.424774 42 H 10.993529 12.213381 13.901204 11.568678 9.467824 43 H 9.609603 11.098065 13.062259 11.487133 9.183540 44 H 5.522799 6.718536 8.684805 7.984333 5.778367 45 H 4.826122 5.501567 7.205786 6.319640 4.273389 46 H 5.800379 6.802816 8.359035 6.286920 3.970213 47 H 5.429795 6.937244 8.818642 7.498727 5.131865 48 H 6.718275 8.072713 9.857311 7.990374 5.624820 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714974 0.000000 45 H 4.478130 7.181692 6.118547 1.767179 0.000000 46 H 3.372014 6.437116 6.187964 4.651478 4.331315 47 H 4.720722 6.816600 6.074781 4.767089 4.906081 48 H 3.316141 5.104182 4.705443 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973124242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574618111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000005 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2738 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 1212 314. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 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 0.000000051 0.000005424 0.000002066 2 9 0.000002777 0.000004135 0.000001957 3 9 -0.000002554 -0.000002207 -0.000001156 4 8 -0.000000974 -0.000001270 -0.000000602 5 7 0.000004247 -0.000001288 0.000000208 6 7 0.000004539 -0.000003592 -0.000000706 7 7 0.000007112 -0.000003083 -0.000000102 8 7 -0.000001385 0.000001112 0.000000381 9 7 -0.000003507 -0.000007274 -0.000003166 10 6 0.000005917 -0.000004256 -0.000001002 11 6 0.000006339 -0.000000758 0.000000344 12 6 0.000002978 0.000000524 0.000000612 13 6 0.000000266 0.000000824 0.000000354 14 6 -0.000001032 0.000003055 0.000000964 15 6 -0.000003846 0.000003248 0.000000714 16 6 -0.000000910 0.000003042 0.000001031 17 6 -0.000000181 0.000003808 0.000001415 18 6 -0.000001088 0.000001584 0.000000421 19 6 -0.000003266 -0.000005655 -0.000002677 20 6 -0.000001638 -0.000000258 -0.000000360 21 6 -0.000000864 -0.000000113 -0.000000163 22 6 -0.000001335 -0.000001900 -0.000000906 23 6 -0.000002599 -0.000003912 -0.000001750 24 6 -0.000003366 -0.000004098 -0.000001961 25 6 -0.000002840 -0.000002302 -0.000001243 26 6 0.000000119 0.000000890 0.000000365 27 6 -0.000001144 -0.000000763 -0.000000458 28 6 -0.000001257 -0.000000567 -0.000000482 29 6 0.000000003 0.000001057 0.000000454 30 6 0.000001388 0.000002667 0.000001220 31 6 0.000001467 0.000002559 0.000001085 32 1 0.000006251 -0.000006413 -0.000001564 33 1 0.000006554 0.000000855 0.000001192 34 1 -0.000001279 -0.000001133 -0.000000597 35 1 -0.000000099 0.000004576 0.000001713 36 1 0.000000079 0.000004568 0.000001728 37 1 0.000000090 0.000001430 0.000000544 38 1 -0.000000833 -0.000001728 -0.000000790 39 1 -0.000004289 -0.000005648 -0.000002707 40 1 -0.000003394 -0.000002451 -0.000001368 41 1 -0.000002131 -0.000002119 -0.000001057 42 1 -0.000000088 0.000001110 0.000000430 43 1 0.000002373 0.000004057 0.000001848 44 1 0.000003914 0.000002256 0.000001372 45 1 0.000002990 0.000000043 0.000000410 46 1 -0.000004802 0.000001717 0.000000018 47 1 -0.000004750 0.000004854 0.000001212 48 1 -0.000004003 0.000003394 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007274 RMS 0.000002682 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 0.000000041 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= 5.41D-11 DEPred=-2.92D-12 R=-1.85D+01 Trust test=-1.85D+01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.68645737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 0.00000 0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 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0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.389758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902430 8.102901 6.706433 2 9 0 -1.699291 11.030180 3.033299 3 9 0 2.320453 9.171563 -0.074974 4 8 0 1.177589 8.315625 4.491157 5 7 0 1.079817 11.286301 4.981165 6 7 0 2.364976 11.070310 5.328419 7 7 0 2.159978 13.023995 4.212446 8 7 0 -0.480228 7.326215 6.511738 9 7 0 3.576360 4.014557 12.029161 10 6 0 2.968578 12.139624 4.847004 11 6 0 0.978604 12.447411 4.314585 12 6 0 0.046867 10.313656 5.240525 13 6 0 0.063545 9.133614 4.239018 14 6 0 -1.257823 8.318815 4.395546 15 6 0 -1.261701 7.089061 3.486865 16 6 0 -1.427502 7.895024 5.824003 17 6 0 -2.170432 7.374870 8.072043 18 6 0 -0.877053 7.027938 7.795433 19 6 0 2.820366 4.524920 11.313502 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208760 6.272168 10.078875 22 6 0 0.686839 5.661153 10.934427 23 6 0 1.889664 5.153209 10.432854 24 6 0 2.180735 5.263776 9.070520 25 6 0 1.275235 5.874530 8.223237 26 6 0 0.192237 9.629929 2.811445 27 6 0 1.221029 9.172609 1.994439 28 6 0 1.316986 9.629084 0.693068 29 6 0 0.422672 10.534024 0.153050 30 6 0 -0.605857 11.000334 0.960002 31 6 0 -0.699056 10.542210 2.258814 32 1 0 4.029046 12.289131 4.964870 33 1 0 0.039480 12.822846 3.943703 34 1 0 0.993771 7.855485 5.327948 35 1 0 -2.085065 8.974362 4.124941 36 1 0 -2.727304 7.232122 8.981722 37 1 0 -1.126452 6.675111 10.482850 38 1 0 0.465429 5.580154 11.988537 39 1 0 3.109636 4.870296 8.684106 40 1 0 1.494046 5.954936 7.169049 41 1 0 1.937978 8.466355 2.381143 42 1 0 0.532960 10.865620 -0.868454 43 1 0 -1.330840 11.713226 0.596379 44 1 0 -0.907614 10.831392 5.208771 45 1 0 0.198741 9.920701 6.242959 46 1 0 -0.410897 6.452189 3.721446 47 1 0 -2.176920 6.517078 3.627403 48 1 0 -1.196958 7.386872 2.441883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848548 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647500 4.215518 4.784174 0.000000 5 N 5.382275 3.403413 5.619238 3.012405 0.000000 6 N 6.200807 4.667703 5.727467 3.114352 1.348655 7 N 7.487664 4.501071 5.766191 4.817833 2.185693 8 N 2.551119 5.225419 7.391475 2.794645 4.523127 9 N 9.328489 12.568890 13.216735 9.004154 10.430016 10 C 7.363514 5.129268 5.784058 4.237598 2.076915 11 C 6.297470 3.289584 5.639146 4.140342 1.342665 12 C 3.966696 2.904190 5.893055 2.414998 1.442322 13 C 3.993434 2.856276 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437290 3.822759 15 C 3.753063 3.991194 5.464004 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300905 17 C 1.711941 6.242772 9.474705 4.991694 5.951213 18 C 2.538429 6.274706 8.761420 4.098528 5.466544 19 C 8.171746 11.458948 12.310102 7.975748 9.425725 20 C 3.975516 7.546845 9.489552 4.772252 6.241998 21 C 4.688369 8.631367 10.858364 6.109032 7.265577 22 C 6.059779 9.846212 11.670414 6.985899 8.199881 23 C 6.749153 10.108056 11.258206 6.768434 8.245701 24 C 6.283956 9.206196 9.946375 5.593804 7.362449 25 C 4.971842 7.897087 8.990173 4.460594 6.311615 26 C 5.203816 2.363852 3.615359 2.349414 2.870374 27 C 6.352171 3.613595 2.343332 2.640059 3.661716 28 C 7.502884 4.066654 1.343935 4.021204 4.603302 29 C 7.740381 3.611749 2.347312 4.930554 4.930360 30 C 6.833069 2.344152 3.602620 4.780941 4.369557 31 C 5.530497 1.355880 4.054957 3.669173 3.336053 32 H 8.282689 6.174930 6.167540 4.913651 3.115106 33 H 6.210104 2.658159 5.889353 4.680817 2.125935 34 H 4.140268 4.753597 5.716967 0.972490 3.449371 35 H 2.844580 2.359426 6.089890 3.348576 4.011815 36 H 2.442512 7.132026 10.548224 6.048747 6.850912 37 H 4.410670 8.648155 11.383369 6.625729 7.509943 38 H 6.753322 10.704442 12.722721 8.012533 9.057641 39 H 7.106748 9.643732 9.790055 5.760548 7.680954 40 H 4.914953 7.284224 7.969034 3.583867 5.777705 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890166 43 H 7.268914 2.557516 4.499190 5.745016 5.021939 44 H 3.696883 2.323564 6.410415 3.345464 2.051495 45 H 3.624427 3.890422 6.706649 2.569674 2.057494 46 H 4.224066 4.805362 5.409997 2.566735 5.213229 47 H 3.538591 4.577027 6.401582 3.903021 5.931652 48 H 4.648410 3.725024 4.678875 3.271174 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687460 0.000000 9 N 9.805664 12.011541 7.606901 0.000000 10 C 1.318912 1.355953 6.150976 10.861376 0.000000 11 C 2.201429 1.318531 5.760410 11.720752 2.082834 12 C 2.440057 3.587216 3.289167 9.910679 3.467768 13 C 3.199089 4.419367 2.954258 9.961473 4.224330 14 C 4.643883 5.818385 2.463367 10.008399 5.715318 15 C 5.691613 6.888962 3.133178 10.287382 6.727067 16 C 4.971009 6.463240 1.301480 8.865700 6.188430 17 C 6.461708 8.097009 2.300805 7.744424 7.714478 18 C 5.739136 7.616696 1.376340 6.843815 7.043539 19 C 8.880920 11.094836 6.465147 1.159381 9.991060 20 C 6.218555 8.288062 2.455723 5.377841 7.513908 21 C 7.225864 9.252733 3.729501 4.819497 8.479091 22 C 7.968841 10.078025 4.867715 3.501293 9.177888 23 C 7.829001 10.035727 5.070848 2.586439 9.009759 24 C 6.910361 9.155452 4.228681 3.501696 8.107778 25 C 6.046787 8.245245 2.849258 4.820761 7.315584 26 C 3.623624 4.165872 4.410382 11.311541 4.260298 27 C 4.003163 4.542505 5.168118 11.526003 4.471492 28 C 4.966075 4.962064 6.510769 12.850474 5.126964 29 C 5.553791 5.069209 7.179010 13.910112 5.576092 30 C 5.283353 4.724769 6.658582 13.741117 5.402163 31 C 4.369171 4.260283 5.336466 12.503964 4.764661 32 H 2.094474 2.144663 6.881634 10.889339 1.077422 33 H 3.224400 2.146904 6.089159 12.468765 3.140440 34 H 3.495040 5.414599 1.963201 8.144246 4.741837 35 H 5.064012 5.867501 3.314919 10.914582 6.006627 36 H 7.349124 8.954178 3.340512 7.705568 8.580357 37 H 7.620761 9.509307 4.075693 5.620148 8.853979 38 H 8.837831 10.897240 5.825661 3.482906 10.014684 39 H 7.089099 9.347748 4.861877 3.484181 8.221093 40 H 5.505768 7.691330 2.492032 5.632210 6.768788 41 H 3.955926 4.916812 4.920311 10.751141 4.542633 42 H 6.465247 5.755112 8.247495 14.918036 6.342064 43 H 6.038592 5.194214 7.413561 14.630742 6.060909 44 H 3.283480 3.900037 3.763861 10.634518 4.106971 45 H 2.617356 4.195219 2.695292 8.931460 3.813699 46 H 5.622710 7.073832 2.924800 9.531967 6.710785 47 H 6.652383 7.841615 3.442798 10.485818 7.718588 48 H 5.881087 6.795665 4.132929 11.228222 6.762023 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438648 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866516 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503897 1.499627 2.477757 17 C 7.054473 4.644392 4.772412 3.903911 4.683090 18 C 6.703018 4.263465 4.238713 3.656581 4.326136 19 C 10.730461 8.836449 8.881917 8.881632 9.192081 20 C 7.544269 5.242711 5.250235 4.912799 5.438255 21 C 8.530562 6.309406 6.508913 6.131030 6.725370 22 C 9.484762 7.380777 7.568023 7.321328 7.829554 23 C 9.563923 7.548934 7.585640 7.508450 7.869269 24 C 8.698772 6.687566 6.542289 6.558378 6.808762 25 C 7.652994 5.487377 5.288083 5.200205 5.508571 26 C 3.288770 2.527655 1.516856 2.516161 3.004353 27 C 4.020719 3.635618 2.525752 3.555135 3.568257 28 C 4.601398 4.770871 3.793463 4.696252 4.572378 29 C 4.613945 5.106093 4.334196 5.072473 5.081260 30 C 3.982183 4.384114 3.832061 4.406650 4.702470 31 C 3.266578 3.082083 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119507 6.636153 7.564207 33 H 1.077247 2.824506 3.701111 4.708869 5.897293 34 H 4.702438 2.635693 1.919558 2.480670 3.010672 35 H 4.635095 2.753792 2.157522 1.089632 2.153933 36 H 7.919290 5.584660 5.822178 4.936931 5.688754 37 H 8.706217 6.488272 6.815114 6.306687 7.009527 38 H 10.310776 8.253297 8.534849 8.253689 8.805579 39 H 9.002592 7.132249 6.871197 7.025577 7.144426 40 H 7.110968 4.981162 4.553615 4.566511 4.736968 41 H 4.528510 3.894212 2.722211 3.780573 3.654792 42 H 5.437330 6.153094 5.413544 6.115783 6.037549 43 H 4.438200 5.042317 4.676273 5.095196 5.453677 44 H 2.639868 1.086321 2.183123 2.664025 4.134657 45 H 3.272778 1.087361 2.157212 2.846147 4.212735 46 H 6.182654 4.174694 2.771824 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818002 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753422 2.446632 2.417638 25 C 4.140471 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192041 5.723100 10.259296 6.735349 27 C 4.828302 7.188264 6.530934 10.535836 7.363982 28 C 6.071710 8.467162 7.875491 11.878816 8.740168 29 C 6.522819 8.911503 8.508111 12.900154 9.518450 30 C 5.828941 8.134680 7.910537 12.683256 9.047374 31 C 4.499866 6.781638 6.560178 11.427226 7.714896 32 H 7.058342 8.499295 7.730592 10.101931 8.036065 33 H 5.474577 7.183825 7.018320 11.441279 8.011389 34 H 2.471881 4.215830 3.205199 7.089145 3.804139 35 H 2.117587 4.259728 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032369 2.676901 4.580455 2.144324 41 H 4.848315 7.103289 6.269608 9.803089 6.921670 42 H 7.580028 9.971266 9.580129 13.922527 10.586922 43 H 6.474262 8.683997 8.601409 13.555847 9.809057 44 H 3.044840 4.662680 4.599785 9.536099 5.744278 45 H 2.631265 3.929349 3.454792 7.854794 4.314322 46 H 2.745178 4.782781 4.140792 8.473178 5.014637 47 H 2.699151 4.526663 4.395806 9.381774 5.560724 48 H 3.427843 5.713711 5.375097 10.150630 6.475167 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015665 9.054205 9.000453 7.886281 6.675582 27 C 8.707179 9.619723 9.370673 8.140696 7.048276 28 C 10.084154 11.001226 10.734284 9.485972 8.414384 29 C 10.820542 11.834388 11.695282 10.506549 9.357653 30 C 10.279450 11.387145 11.408393 10.317640 9.086636 31 C 8.923396 10.050456 10.127079 9.085945 7.826838 32 H 8.961913 9.525547 9.241060 8.344353 7.703736 33 H 8.978493 10.028915 10.215459 9.381299 8.253521 34 H 5.150173 6.028424 5.845082 4.704538 3.519390 35 H 6.802331 8.064112 8.377915 7.511608 6.139756 36 H 2.910038 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287220 9.088078 8.706855 7.420458 6.425484 42 H 11.895123 12.900315 12.735456 11.527316 10.398115 43 H 10.990082 12.147998 12.254049 11.213279 9.952435 44 H 6.707670 7.877613 8.207166 7.446432 6.198574 45 H 5.309624 6.355459 6.568365 5.797443 4.631614 46 H 6.363188 7.338791 7.212692 6.061474 4.841781 47 H 6.749454 7.894702 8.044340 7.084310 5.783764 48 H 7.780922 8.868489 8.852802 7.736613 6.467068 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140982 5.140149 5.716591 6.264180 6.259576 33 H 3.391174 4.303477 4.732734 4.444614 3.555346 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235020 8.256934 9.529087 9.938328 9.113065 37 H 8.325884 9.154305 10.513619 11.135339 10.472021 38 H 10.034656 10.647003 12.029406 12.830488 12.335096 39 H 8.102682 8.174863 9.471871 10.586619 10.537744 40 H 5.847135 6.099554 7.447754 8.446309 8.271511 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175516 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360044 3.611983 4.716917 5.485405 5.324397 47 H 3.996064 4.611342 5.522886 5.913109 5.448197 48 H 2.664159 3.039033 3.795495 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720963 0.000000 33 H 2.930117 4.152623 0.000000 34 H 4.416303 5.385345 5.244186 0.000000 35 H 2.803854 7.005393 4.399701 3.489748 0.000000 36 H 7.763244 9.346481 8.018287 5.252147 5.199634 37 H 9.097906 9.409808 9.050663 5.697513 6.828507 38 H 10.983876 10.346093 10.833161 7.058309 8.936544 39 H 9.378759 8.349679 9.753990 4.965081 8.038300 40 H 7.068464 7.169843 7.725724 2.692956 5.585120 41 H 3.358287 5.065750 5.002490 3.154100 4.414043 42 H 3.376724 6.948141 5.218343 6.904249 5.946839 43 H 2.129348 6.938570 3.783333 6.532513 4.530009 44 H 2.971425 5.153165 2.542297 3.533482 2.451457 45 H 4.131068 4.681261 3.705993 2.394668 3.255354 46 H 4.353228 7.438352 6.390423 2.554051 3.054014 47 H 4.500978 8.580176 6.691426 3.838810 2.508830 48 H 3.199622 7.596626 5.773565 3.653527 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264150 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303702 4.943408 4.291269 0.000000 40 H 4.768310 4.285667 4.942264 2.466166 0.000000 41 H 8.176541 8.845165 10.139062 7.350630 5.424790 42 H 10.993525 12.213358 13.901184 11.568689 9.467838 43 H 9.609599 11.098049 13.062252 11.487160 9.183565 44 H 5.522787 6.718517 8.684813 7.984417 5.778450 45 H 4.826077 5.501516 7.205771 6.319739 4.273494 46 H 5.800391 6.802816 8.359018 6.286853 3.970142 47 H 5.429820 6.937263 8.818640 7.498654 5.131788 48 H 6.718289 8.072715 9.857300 7.990323 5.624770 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714967 0.000000 45 H 4.478135 7.181696 6.118548 1.767180 0.000000 46 H 3.372015 6.437112 6.187960 4.651482 4.331311 47 H 4.720723 6.816597 6.074777 4.767093 4.906073 48 H 3.316142 5.104178 4.705439 4.427653 4.776656 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971498166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572992076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000013 0.000019 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2811 1484. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2199 1162. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000122 0.000005404 0.000002051 2 9 0.000002819 0.000004161 0.000001891 3 9 -0.000002523 -0.000002217 -0.000001192 4 8 -0.000001078 -0.000001250 -0.000000653 5 7 0.000004811 -0.000001110 -0.000000038 6 7 0.000004357 -0.000003491 -0.000000689 7 7 0.000007031 -0.000002848 -0.000000222 8 7 -0.000001444 0.000001280 0.000000180 9 7 -0.000003594 -0.000007212 -0.000003200 10 6 0.000005966 -0.000004709 -0.000000907 11 6 0.000005994 -0.000000814 0.000000698 12 6 0.000002997 0.000000518 0.000000603 13 6 0.000000265 0.000000643 0.000000281 14 6 -0.000001125 0.000003028 0.000001046 15 6 -0.000003820 0.000003294 0.000000748 16 6 -0.000000767 0.000002980 0.000001014 17 6 -0.000000405 0.000003773 0.000001371 18 6 -0.000001048 0.000001621 0.000000475 19 6 -0.000003142 -0.000005706 -0.000002640 20 6 -0.000001563 -0.000000317 -0.000000287 21 6 -0.000000920 -0.000000119 -0.000000128 22 6 -0.000001352 -0.000001927 -0.000000932 23 6 -0.000002590 -0.000003918 -0.000001824 24 6 -0.000003306 -0.000004095 -0.000001884 25 6 -0.000002791 -0.000002297 -0.000001245 26 6 0.000000243 0.000000856 0.000000353 27 6 -0.000001161 -0.000000748 -0.000000449 28 6 -0.000001208 -0.000000679 -0.000000271 29 6 0.000000008 0.000001101 0.000000361 30 6 0.000001358 0.000002731 0.000001156 31 6 0.000001346 0.000002581 0.000001243 32 1 0.000006338 -0.000006374 -0.000001609 33 1 0.000006544 0.000000860 0.000001200 34 1 -0.000001246 -0.000001138 -0.000000558 35 1 -0.000000095 0.000004568 0.000001722 36 1 0.000000058 0.000004583 0.000001746 37 1 0.000000081 0.000001380 0.000000541 38 1 -0.000000855 -0.000001751 -0.000000764 39 1 -0.000004300 -0.000005605 -0.000002698 40 1 -0.000003376 -0.000002418 -0.000001375 41 1 -0.000002173 -0.000002099 -0.000001110 42 1 -0.000000098 0.000001130 0.000000394 43 1 0.000002382 0.000004061 0.000001849 44 1 0.000003867 0.000002232 0.000001340 45 1 0.000002975 0.000000103 0.000000442 46 1 -0.000004804 0.000001712 0.000000016 47 1 -0.000004756 0.000004833 0.000001197 48 1 -0.000004021 0.000003406 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007212 RMS 0.000002680 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 0.000000046 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= -2.73D-12 DEPred=-2.39D-11 R= 1.14D-01 Trust test= 1.14D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.95782481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45033 0.54967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60856 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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 0.000024 0.000004 NO Predicted change in Energy=-2.379835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902439 8.102879 6.706424 2 9 0 -1.699279 11.030191 3.033313 3 9 0 2.320441 9.171561 -0.074983 4 8 0 1.177586 8.315607 4.491147 5 7 0 1.079830 11.286290 4.981160 6 7 0 2.364996 11.070288 5.328382 7 7 0 2.159981 13.023992 4.212446 8 7 0 -0.480229 7.326218 6.511740 9 7 0 3.576363 4.014590 12.029179 10 6 0 2.968592 12.139607 4.846970 11 6 0 0.978607 12.447412 4.314603 12 6 0 0.046882 10.313645 5.240528 13 6 0 0.063548 9.133606 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261715 7.089066 3.486859 16 6 0 -1.427503 7.895020 5.824002 17 6 0 -2.170442 7.374848 8.072034 18 6 0 -0.877058 7.027930 7.795431 19 6 0 2.820368 4.524944 11.313517 20 6 0 0.069205 6.385527 8.712603 21 6 0 -0.208778 6.272145 10.078872 22 6 0 0.686823 5.661138 10.934427 23 6 0 1.889664 5.153225 10.432864 24 6 0 2.180750 5.263815 9.070535 25 6 0 1.275248 5.874560 8.223248 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221023 9.172604 1.994433 28 6 0 1.316979 9.629085 0.693064 29 6 0 0.422670 10.534035 0.153054 30 6 0 -0.605853 11.000348 0.960012 31 6 0 -0.699050 10.542218 2.258823 32 1 0 4.029063 12.289107 4.964813 33 1 0 0.039475 12.822857 3.943748 34 1 0 0.993770 7.855471 5.327941 35 1 0 -2.085064 8.974370 4.124946 36 1 0 -2.727317 7.232093 8.981711 37 1 0 -1.126485 6.675062 10.482840 38 1 0 0.465401 5.580121 11.988534 39 1 0 3.109665 4.870360 8.684128 40 1 0 1.494072 5.954984 7.169064 41 1 0 1.937969 8.466342 2.381131 42 1 0 0.532958 10.865636 -0.868448 43 1 0 -1.330831 11.713248 0.596396 44 1 0 -0.907598 10.831383 5.208786 45 1 0 0.198765 9.920686 6.242959 46 1 0 -0.410914 6.452187 3.721436 47 1 0 -2.176937 6.517088 3.627398 48 1 0 -1.196974 7.386880 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848556 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647506 4.215518 4.784174 0.000000 5 N 5.382296 3.403402 5.619233 3.012412 0.000000 6 N 6.200838 4.667685 5.727435 3.114350 1.348655 7 N 7.487682 4.501053 5.766196 4.817848 2.185693 8 N 2.551119 5.225414 7.391479 2.794644 4.523122 9 N 9.328490 12.568877 13.216749 9.004156 10.429999 10 C 7.363542 5.129247 5.784031 4.237604 2.076915 11 C 6.297483 3.289573 5.639165 4.140359 1.342665 12 C 3.966716 2.904189 5.893054 2.414999 1.442322 13 C 3.993442 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753051 3.991195 5.464006 2.909156 5.033137 16 C 1.731274 4.206078 7.104553 2.956330 4.300908 17 C 1.711941 6.242775 9.474709 4.991700 5.951231 18 C 2.538429 6.274703 8.761425 4.098532 5.466549 19 C 8.171747 11.458936 12.310114 7.975750 9.425709 20 C 3.975516 7.546839 9.489559 4.772255 6.241996 21 C 4.688369 8.631366 10.858376 6.109044 7.265592 22 C 6.059778 9.846208 11.670428 6.985909 8.199889 23 C 6.749153 10.108046 11.258217 6.768436 8.245689 24 C 6.283957 9.206181 9.946381 5.593797 7.362419 25 C 4.971844 7.897073 8.990177 4.460586 6.311588 26 C 5.203821 2.363852 3.615359 2.349414 2.870369 27 C 6.352174 3.613595 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930350 30 C 6.833073 2.344152 3.602621 4.780941 4.369545 31 C 5.530503 1.355880 4.054957 3.669173 3.336043 32 H 8.282720 6.174906 6.167498 4.913653 3.115106 33 H 6.210107 2.658159 5.889395 4.680838 2.125935 34 H 4.140275 4.753596 5.716969 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132029 10.548228 6.048755 6.850933 37 H 4.410669 8.648161 11.383385 6.625747 7.509976 38 H 6.753320 10.704442 12.722738 8.012547 9.057658 39 H 7.106749 9.643711 9.790058 5.760534 7.680909 40 H 4.914956 7.284205 7.969032 3.583845 5.777659 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890156 43 H 7.268918 2.557516 4.499190 5.745015 5.021926 44 H 3.696897 2.323567 6.410418 3.345464 2.051494 45 H 3.624457 3.890424 6.706646 2.569673 2.057495 46 H 4.224054 4.805363 5.409999 2.566733 5.213231 47 H 3.538571 4.577028 6.401583 3.903019 5.931652 48 H 4.648399 3.725026 4.678877 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687458 0.000000 9 N 9.805660 12.011527 7.606902 0.000000 10 C 1.318912 1.355953 6.150979 10.861373 0.000000 11 C 2.201430 1.318531 5.760402 11.720730 2.082834 12 C 2.440057 3.587216 3.289156 9.910657 3.467768 13 C 3.199081 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008402 5.715315 15 C 5.691606 6.888964 3.133187 10.287402 6.727062 16 C 4.971018 6.463242 1.301480 8.865701 6.188437 17 C 6.461741 8.097025 2.300805 7.744424 7.714508 18 C 5.739155 7.616701 1.376340 6.843815 7.043556 19 C 8.880919 11.094824 6.465148 1.159381 9.991060 20 C 6.218569 8.288063 2.455724 5.377841 7.513921 21 C 7.225901 9.252752 3.729502 4.819497 8.479127 22 C 7.968871 10.078038 4.867717 3.501292 9.177917 23 C 7.829004 10.035718 5.070849 2.586439 9.009763 24 C 6.910339 9.155425 4.228682 3.501696 8.107756 25 C 6.046767 8.245220 2.849258 4.820761 7.315564 26 C 3.623602 4.165872 4.410381 11.311540 4.260281 27 C 4.003136 4.542511 5.168120 11.526009 4.471473 28 C 4.966042 4.962065 6.510771 12.850481 5.126936 29 C 5.553757 5.069200 7.179011 13.910115 5.576058 30 C 5.283322 4.724753 6.658580 13.741114 5.402130 31 C 4.369145 4.260270 5.336463 12.503958 4.764636 32 H 2.094474 2.144663 6.881640 10.889346 1.077422 33 H 3.224400 2.146904 6.089147 12.468735 3.140440 34 H 3.495040 5.414608 1.963202 8.144247 4.741842 35 H 5.064007 5.867495 3.314919 10.914581 6.006620 36 H 7.349164 8.954198 3.340512 7.705569 8.580393 37 H 7.620820 9.509344 4.075695 5.620147 8.854035 38 H 8.837874 10.897264 5.825663 3.482905 10.014727 39 H 7.089053 9.347703 4.861877 3.484181 8.221049 40 H 5.505720 7.691287 2.492031 5.632210 6.768744 41 H 3.955903 4.916825 4.920314 10.751152 4.542622 42 H 6.465211 5.755101 8.247496 14.918040 6.342028 43 H 6.038562 5.194192 7.413559 14.630736 6.060874 44 H 3.283482 3.900035 3.763843 10.634489 4.106971 45 H 2.617364 4.195218 2.695282 8.931433 3.813704 46 H 5.622705 7.073840 2.924813 9.531992 6.710785 47 H 6.652378 7.841615 3.442809 10.485843 7.718584 48 H 5.881073 6.795666 4.132937 11.228242 6.762012 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866522 3.896882 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054481 4.644403 4.772417 3.903910 4.683085 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730441 8.836429 8.881913 8.881636 9.192099 20 C 7.544261 5.242702 5.250234 4.912800 5.438264 21 C 8.530568 6.309410 6.508920 6.131033 6.725374 22 C 9.484762 7.380775 7.568027 7.321331 7.829562 23 C 9.563906 7.548916 7.585637 7.508453 7.869285 24 C 8.698741 6.687535 6.542278 6.558381 6.808784 25 C 7.652965 5.487347 5.288072 5.200207 5.508591 26 C 3.288781 2.527655 1.516856 2.516161 3.004353 27 C 4.020736 3.635617 2.525752 3.555135 3.568258 28 C 4.601413 4.770869 3.793463 4.696253 4.572380 29 C 4.613953 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119501 6.636149 7.564200 33 H 1.077247 2.824506 3.701126 4.708874 5.897305 34 H 4.702446 2.635689 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919300 5.584675 5.822184 4.936931 5.688746 37 H 8.706238 6.488291 6.815127 6.306690 7.009525 38 H 10.310784 8.253302 8.534856 8.253692 8.805584 39 H 9.002548 7.132207 6.871180 7.025579 7.144454 40 H 7.110926 4.981118 4.553594 4.566513 4.736996 41 H 4.528532 3.894212 2.722211 3.780573 3.654792 42 H 5.437337 6.153092 5.413544 6.115784 6.037552 43 H 4.438194 5.042315 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664021 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212738 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964651 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709261 1.398247 26 C 3.835225 6.192046 5.723101 10.259295 6.735350 27 C 4.828303 7.188268 6.530938 10.535842 7.363987 28 C 6.071712 8.467165 7.875494 11.878823 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781641 6.560178 11.427220 7.714894 32 H 7.058352 8.499331 7.730615 10.101941 8.036086 33 H 5.474573 7.183821 7.018309 11.441250 8.011372 34 H 2.471883 4.215838 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718737 2.721930 4.570632 2.155747 38 H 6.851518 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580454 2.144324 41 H 4.848316 7.103293 6.269613 9.803099 6.921677 42 H 7.580029 9.971268 9.580131 13.922531 10.586925 43 H 6.474262 8.683999 8.601408 13.555842 9.809054 44 H 3.044834 4.662682 4.599774 9.536071 5.744260 45 H 2.631273 3.929370 3.454794 7.854768 4.314311 46 H 2.745178 4.782776 4.140798 8.473201 5.014650 47 H 2.699151 4.526653 4.395810 9.381797 5.560735 48 H 3.427843 5.713706 5.375101 10.150649 6.475176 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015672 9.054211 9.000452 7.886274 6.675574 27 C 8.707189 9.619733 9.370678 8.140696 7.048274 28 C 10.084164 11.001237 10.734290 9.485973 8.414384 29 C 10.820549 11.834395 11.695284 10.506547 9.357650 30 C 10.279454 11.387148 11.408391 10.317633 9.086630 31 C 8.923399 10.050458 10.127075 9.085935 7.826829 32 H 8.961961 9.525589 9.241073 8.344336 7.703721 33 H 8.978485 10.028902 10.215433 9.381264 8.253489 34 H 5.150184 6.028433 5.845084 4.704531 3.519381 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910035 4.235251 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287233 9.088092 8.706864 7.420461 6.425485 42 H 11.895131 12.900323 12.735460 11.527315 10.398113 43 H 10.990084 12.147998 12.254044 11.213270 9.952427 44 H 6.707663 7.877600 8.207140 7.446396 6.198540 45 H 5.309630 6.355456 6.568343 5.797405 4.631576 46 H 6.363196 7.338803 7.212713 6.061503 4.841808 47 H 6.749456 7.894710 8.044361 7.084340 5.783793 48 H 7.780927 8.868498 8.852818 7.736634 6.467087 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140959 5.140120 5.716551 6.264133 6.259535 33 H 3.391201 4.303514 4.732773 4.444649 3.555372 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235024 8.256938 9.529090 9.938330 9.113068 37 H 8.325897 9.154320 10.513633 11.135351 10.472030 38 H 10.034665 10.647016 12.029419 12.830497 12.335102 39 H 8.102670 8.174857 9.471868 10.586613 10.537732 40 H 5.847120 6.099544 7.447748 8.446301 8.271500 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720932 0.000000 33 H 2.930138 4.152623 0.000000 34 H 4.416303 5.385350 5.244195 0.000000 35 H 2.803854 7.005385 4.399699 3.489749 0.000000 36 H 7.763248 9.346526 8.018282 5.252155 5.199633 37 H 9.097915 9.409878 9.050667 5.697529 6.828508 38 H 10.983881 10.346151 10.833153 7.058321 8.936544 39 H 9.378744 8.349636 9.753947 4.965067 8.038299 40 H 7.068449 7.169799 7.725684 2.692933 5.585119 41 H 3.358287 5.065730 5.002526 3.154102 4.414043 42 H 3.376724 6.948090 5.218378 6.904250 5.946840 43 H 2.129348 6.938526 3.783350 6.532513 4.530009 44 H 2.971429 5.153165 2.542290 3.533476 2.451455 45 H 4.131067 4.681267 3.705987 2.394662 3.255360 46 H 4.353230 7.438348 6.390439 2.554056 3.054014 47 H 4.500980 8.580171 6.691433 3.838815 2.508830 48 H 3.199624 7.596610 5.773583 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264142 0.000000 38 H 4.686518 2.449511 0.000000 39 H 6.303705 4.943408 4.291269 0.000000 40 H 4.768314 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845182 10.139079 7.350628 5.424782 42 H 10.993527 12.213370 13.901194 11.568684 9.467831 43 H 9.609601 11.098057 13.062255 11.487146 9.183553 44 H 5.522792 6.718524 8.684807 7.984373 5.778406 45 H 4.826101 5.501541 7.205777 6.319687 4.273439 46 H 5.800385 6.802816 8.359027 6.286888 3.970179 47 H 5.429808 6.937254 8.818642 7.498693 5.131829 48 H 6.718282 8.072715 9.857306 7.990349 5.624796 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372016 6.437115 6.187963 4.651479 4.331313 47 H 4.720723 6.816599 6.074780 4.767090 4.906078 48 H 3.316141 5.104181 4.705442 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972510086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574003969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000008 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1709 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000104 0.000005410 0.000002046 2 9 0.000002813 0.000004136 0.000001925 3 9 -0.000002524 -0.000002219 -0.000001184 4 8 -0.000001024 -0.000001270 -0.000000610 5 7 0.000004564 -0.000001252 0.000000165 6 7 0.000004290 -0.000003486 -0.000000783 7 7 0.000007195 -0.000002850 -0.000000226 8 7 -0.000001434 0.000001196 0.000000243 9 7 -0.000003563 -0.000007238 -0.000003204 10 6 0.000005982 -0.000004522 -0.000000878 11 6 0.000006055 -0.000000988 0.000000542 12 6 0.000003011 0.000000600 0.000000597 13 6 0.000000260 0.000000835 0.000000326 14 6 -0.000001064 0.000003034 0.000001015 15 6 -0.000003831 0.000003254 0.000000724 16 6 -0.000000863 0.000003025 0.000001013 17 6 -0.000000258 0.000003798 0.000001405 18 6 -0.000001092 0.000001582 0.000000498 19 6 -0.000003122 -0.000005741 -0.000002567 20 6 -0.000001603 -0.000000279 -0.000000345 21 6 -0.000000872 -0.000000120 -0.000000145 22 6 -0.000001393 -0.000001884 -0.000000896 23 6 -0.000002652 -0.000003878 -0.000001809 24 6 -0.000003340 -0.000004089 -0.000002004 25 6 -0.000002825 -0.000002303 -0.000001238 26 6 0.000000156 0.000000878 0.000000346 27 6 -0.000001190 -0.000000741 -0.000000416 28 6 -0.000001260 -0.000000595 -0.000000405 29 6 0.000000017 0.000001066 0.000000408 30 6 0.000001367 0.000002687 0.000001220 31 6 0.000001461 0.000002519 0.000001175 32 1 0.000006305 -0.000006377 -0.000001587 33 1 0.000006552 0.000000884 0.000001179 34 1 -0.000001253 -0.000001127 -0.000000599 35 1 -0.000000093 0.000004562 0.000001720 36 1 0.000000068 0.000004574 0.000001741 37 1 0.000000085 0.000001413 0.000000545 38 1 -0.000000834 -0.000001739 -0.000000780 39 1 -0.000004283 -0.000005639 -0.000002699 40 1 -0.000003384 -0.000002442 -0.000001370 41 1 -0.000002143 -0.000002112 -0.000001081 42 1 -0.000000092 0.000001119 0.000000415 43 1 0.000002370 0.000004065 0.000001843 44 1 0.000003935 0.000002224 0.000001367 45 1 0.000002977 0.000000070 0.000000390 46 1 -0.000004813 0.000001723 0.000000012 47 1 -0.000004752 0.000004843 0.000001205 48 1 -0.000004011 0.000003395 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007238 RMS 0.000002681 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 0.000000018 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.46D-11 DEPred=-2.38D-11 R= 6.11D-01 Trust test= 6.11D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.66140751D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.709938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102892 6.706429 2 9 0 -1.699286 11.030184 3.033304 3 9 0 2.320449 9.171562 -0.074977 4 8 0 1.177587 8.315618 4.491153 5 7 0 1.079822 11.286297 4.981163 6 7 0 2.364983 11.070302 5.328405 7 7 0 2.159979 13.023994 4.212446 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576361 4.014570 12.029168 10 6 0 2.968583 12.139617 4.846992 11 6 0 0.978605 12.447412 4.314593 12 6 0 0.046872 10.313652 5.240526 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257824 8.318816 4.395545 15 6 0 -1.261707 7.089063 3.486862 16 6 0 -1.427502 7.895023 5.824002 17 6 0 -2.170436 7.374861 8.072039 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820367 4.524929 11.313508 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208766 6.272160 10.078874 22 6 0 0.686834 5.661148 10.934427 23 6 0 1.889664 5.153216 10.432858 24 6 0 2.180741 5.263791 9.070525 25 6 0 1.275240 5.874541 8.223241 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221027 9.172608 1.994437 28 6 0 1.316984 9.629084 0.693067 29 6 0 0.422671 10.534028 0.153052 30 6 0 -0.605856 11.000339 0.960006 31 6 0 -0.699054 10.542213 2.258817 32 1 0 4.029053 12.289121 4.964848 33 1 0 0.039478 12.822851 3.943721 34 1 0 0.993771 7.855480 5.327945 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727309 7.232111 8.981718 37 1 0 -1.126464 6.675093 10.482847 38 1 0 0.465419 5.580143 11.988536 39 1 0 3.109646 4.870320 8.684114 40 1 0 1.494055 5.954954 7.169055 41 1 0 1.937975 8.466350 2.381139 42 1 0 0.532960 10.865626 -0.868451 43 1 0 -1.330836 11.713234 0.596385 44 1 0 -0.907608 10.831389 5.208776 45 1 0 0.198750 9.920696 6.242959 46 1 0 -0.410903 6.452189 3.721442 47 1 0 -2.176926 6.517082 3.627401 48 1 0 -1.196964 7.386876 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382283 3.403409 5.619236 3.012408 0.000000 6 N 6.200819 4.667696 5.727455 3.114351 1.348655 7 N 7.487671 4.501065 5.766193 4.817839 2.185693 8 N 2.551119 5.225417 7.391476 2.794644 4.523125 9 N 9.328489 12.568885 13.216740 9.004155 10.430009 10 C 7.363525 5.129260 5.784047 4.237600 2.076915 11 C 6.297475 3.289580 5.639154 4.140348 1.342665 12 C 3.966704 2.904189 5.893055 2.414998 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789368 2.437289 3.822758 15 C 3.753058 3.991194 5.464005 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242774 9.474706 4.991696 5.951220 18 C 2.538429 6.274705 8.761422 4.098530 5.466546 19 C 8.171746 11.458943 12.310106 7.975749 9.425719 20 C 3.975516 7.546843 9.489554 4.772253 6.241997 21 C 4.688369 8.631367 10.858368 6.109036 7.265582 22 C 6.059779 9.846210 11.670419 6.985902 8.199883 23 C 6.749153 10.108052 11.258209 6.768434 8.245696 24 C 6.283957 9.206190 9.946377 5.593802 7.362437 25 C 4.971843 7.897082 8.990174 4.460591 6.311605 26 C 5.203818 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613594 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603300 29 C 7.740382 3.611749 2.347312 4.930554 4.930357 30 C 6.833071 2.344152 3.602620 4.780941 4.369553 31 C 5.530499 1.355880 4.054957 3.669173 3.336049 32 H 8.282701 6.174921 6.167523 4.913651 3.115106 33 H 6.210106 2.658160 5.889369 4.680825 2.125935 34 H 4.140271 4.753597 5.716968 0.972490 3.449372 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132027 10.548225 6.048750 6.850920 37 H 4.410670 8.648157 11.383374 6.625735 7.509955 38 H 6.753321 10.704442 12.722727 8.012538 9.057646 39 H 7.106748 9.643724 9.790056 5.760543 7.680937 40 H 4.914954 7.284217 7.969033 3.583859 5.777688 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890162 43 H 7.268915 2.557516 4.499190 5.745015 5.021935 44 H 3.696889 2.323565 6.410416 3.345464 2.051494 45 H 3.624439 3.890423 6.706648 2.569674 2.057494 46 H 4.224062 4.805362 5.409998 2.566734 5.213229 47 H 3.538583 4.577028 6.401582 3.903020 5.931652 48 H 4.648406 3.725024 4.678876 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849091 6.687459 0.000000 9 N 9.805662 12.011536 7.606902 0.000000 10 C 1.318912 1.355953 6.150977 10.861374 0.000000 11 C 2.201429 1.318532 5.760407 11.720743 2.082834 12 C 2.440057 3.587216 3.289163 9.910671 3.467768 13 C 3.199086 4.419368 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691610 6.888963 3.133182 10.287390 6.727065 16 C 4.971012 6.463241 1.301480 8.865701 6.188433 17 C 6.461721 8.097015 2.300805 7.744424 7.714490 18 C 5.739143 7.616698 1.376340 6.843815 7.043545 19 C 8.880919 11.094831 6.465147 1.159381 9.991060 20 C 6.218560 8.288062 2.455723 5.377841 7.513913 21 C 7.225877 9.252739 3.729501 4.819497 8.479104 22 C 7.968852 10.078029 4.867716 3.501293 9.177898 23 C 7.829002 10.035723 5.070848 2.586439 9.009760 24 C 6.910353 9.155442 4.228681 3.501696 8.107769 25 C 6.046780 8.245236 2.849258 4.820761 7.315576 26 C 3.623615 4.165872 4.410382 11.311541 4.260292 27 C 4.003152 4.542507 5.168118 11.526005 4.471484 28 C 4.966062 4.962065 6.510769 12.850477 5.126953 29 C 5.553778 5.069206 7.179010 13.910113 5.576079 30 C 5.283341 4.724764 6.658581 13.741116 5.402150 31 C 4.369161 4.260278 5.336465 12.503961 4.764652 32 H 2.094474 2.144663 6.881636 10.889341 1.077422 33 H 3.224400 2.146904 6.089154 12.468753 3.140440 34 H 3.495040 5.414602 1.963202 8.144246 4.741839 35 H 5.064010 5.867499 3.314919 10.914582 6.006624 36 H 7.349139 8.954186 3.340512 7.705569 8.580371 37 H 7.620782 9.509320 4.075694 5.620148 8.853999 38 H 8.837846 10.897248 5.825661 3.482906 10.014699 39 H 7.089082 9.347731 4.861877 3.484181 8.221076 40 H 5.505751 7.691314 2.492032 5.632210 6.768772 41 H 3.955917 4.916817 4.920312 10.751145 4.542628 42 H 6.465233 5.755108 8.247495 14.918037 6.342050 43 H 6.038581 5.194207 7.413560 14.630740 6.060896 44 H 3.283481 3.900036 3.763854 10.634507 4.106971 45 H 2.617359 4.195219 2.695288 8.931450 3.813701 46 H 5.622708 7.073835 2.924805 9.531977 6.710785 47 H 6.652381 7.841615 3.442802 10.485828 7.718586 48 H 5.881082 6.795666 4.132932 11.228230 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054476 4.644396 4.772414 3.903911 4.683088 18 C 6.703018 4.263464 4.238713 3.656581 4.326138 19 C 10.730453 8.836441 8.881916 8.881634 9.192088 20 C 7.544265 5.242708 5.250235 4.912799 5.438258 21 C 8.530564 6.309407 6.508916 6.131031 6.725372 22 C 9.484761 7.380776 7.568025 7.321329 7.829557 23 C 9.563916 7.548927 7.585639 7.508452 7.869275 24 C 8.698760 6.687555 6.542285 6.558379 6.808770 25 C 7.652983 5.487366 5.288079 5.200206 5.508579 26 C 3.288775 2.527655 1.516856 2.516161 3.004353 27 C 4.020726 3.635618 2.525752 3.555135 3.568257 28 C 4.601404 4.770870 3.793463 4.696252 4.572378 29 C 4.613949 5.106093 4.334196 5.072473 5.081261 30 C 3.982184 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701117 4.708871 5.897298 34 H 4.702441 2.635691 1.919558 2.480671 3.010674 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919294 5.584666 5.822180 4.936931 5.688751 37 H 8.706224 6.488278 6.815119 6.306688 7.009526 38 H 10.310778 8.253298 8.534851 8.253690 8.805581 39 H 9.002576 7.132233 6.871191 7.025578 7.144436 40 H 7.110953 4.981146 4.553607 4.566512 4.736978 41 H 4.528519 3.894212 2.722211 3.780573 3.654792 42 H 5.437333 6.153093 5.413544 6.115784 6.037550 43 H 4.438198 5.042316 4.676273 5.095197 5.453678 44 H 2.639866 1.086321 2.183123 2.664023 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182658 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818005 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828302 7.188266 6.530935 10.535838 7.363984 28 C 6.071711 8.467163 7.875492 11.878818 8.740169 29 C 6.522820 8.911504 8.508111 12.900155 9.518451 30 C 5.828941 8.134681 7.910537 12.683254 9.047373 31 C 4.499866 6.781639 6.560178 11.427224 7.714895 32 H 7.058346 8.499309 7.730600 10.101934 8.036073 33 H 5.474576 7.183824 7.018316 11.441267 8.011383 34 H 2.471882 4.215833 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803092 6.921672 42 H 7.580028 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683998 8.601408 13.555845 9.809056 44 H 3.044838 4.662681 4.599781 9.536088 5.744271 45 H 2.631268 3.929357 3.454793 7.854784 4.314318 46 H 2.745178 4.782779 4.140794 8.473187 5.014642 47 H 2.699151 4.526659 4.395807 9.381783 5.560728 48 H 3.427843 5.713709 5.375099 10.150638 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000452 7.886278 6.675579 27 C 8.707183 9.619726 9.370674 8.140696 7.048275 28 C 10.084157 11.001230 10.734286 9.485973 8.414384 29 C 10.820544 11.834390 11.695282 10.506548 9.357652 30 C 10.279451 11.387146 11.408392 10.317637 9.086634 31 C 8.923397 10.050456 10.127077 9.085941 7.826835 32 H 8.961930 9.525562 9.241064 8.344346 7.703730 33 H 8.978489 10.028909 10.215449 9.381285 8.253509 34 H 5.150177 6.028427 5.845083 4.704536 3.519386 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287224 9.088083 8.706858 7.420459 6.425484 42 H 11.895126 12.900318 12.735457 11.527315 10.398114 43 H 10.990083 12.147997 12.254047 11.213276 9.952432 44 H 6.707667 7.877608 8.207156 7.446419 6.198562 45 H 5.309626 6.355458 6.568357 5.797429 4.631600 46 H 6.363192 7.338796 7.212700 6.061485 4.841792 47 H 6.749455 7.894705 8.044348 7.084321 5.783775 48 H 7.780924 8.868493 8.852809 7.736621 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140973 5.140137 5.716575 6.264162 6.259560 33 H 3.391185 4.303492 4.732750 4.444628 3.555357 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235021 8.256935 9.529088 9.938329 9.113066 37 H 8.325888 9.154310 10.513624 11.135343 10.472024 38 H 10.034659 10.647007 12.029410 12.830491 12.335098 39 H 8.102678 8.174861 9.471870 10.586617 10.537739 40 H 5.847130 6.099550 7.447752 8.446306 8.271507 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360044 3.611983 4.716918 5.485405 5.324398 47 H 3.996064 4.611342 5.522887 5.913110 5.448198 48 H 2.664159 3.039034 3.795495 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720951 0.000000 33 H 2.930126 4.152623 0.000000 34 H 4.416303 5.385346 5.244189 0.000000 35 H 2.803854 7.005390 4.399700 3.489749 0.000000 36 H 7.763246 9.346498 8.018285 5.252150 5.199634 37 H 9.097909 9.409834 9.050663 5.697518 6.828507 38 H 10.983877 10.346114 10.833157 7.058313 8.936544 39 H 9.378753 8.349663 9.753974 4.965076 8.038299 40 H 7.068458 7.169827 7.725709 2.692948 5.585119 41 H 3.358286 5.065742 5.002504 3.154101 4.414043 42 H 3.376724 6.948121 5.218358 6.904249 5.946840 43 H 2.129348 6.938553 3.783341 6.532513 4.530009 44 H 2.971427 5.153165 2.542294 3.533480 2.451456 45 H 4.131068 4.681264 3.705990 2.394666 3.255356 46 H 4.353229 7.438350 6.390429 2.554053 3.054014 47 H 4.500979 8.580174 6.691429 3.838813 2.508830 48 H 3.199622 7.596620 5.773572 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845171 10.139068 7.350629 5.424787 42 H 10.993526 12.213362 13.901188 11.568687 9.467835 43 H 9.609600 11.098052 13.062253 11.487155 9.183561 44 H 5.522789 6.718520 8.684810 7.984401 5.778434 45 H 4.826086 5.501525 7.205773 6.319720 4.273474 46 H 5.800389 6.802816 8.359022 6.286867 3.970156 47 H 5.429816 6.937260 8.818641 7.498668 5.131803 48 H 6.718286 8.072715 9.857303 7.990333 5.624780 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478134 7.181695 6.118548 1.767180 0.000000 46 H 3.372015 6.437113 6.187961 4.651481 4.331312 47 H 4.720723 6.816598 6.074778 4.767092 4.906075 48 H 3.316142 5.104179 4.705439 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971991651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573485553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000004 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2896. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3091 1659. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000041 0.000005414 0.000002063 2 9 0.000002781 0.000004163 0.000001937 3 9 -0.000002563 -0.000002206 -0.000001159 4 8 -0.000001017 -0.000001269 -0.000000635 5 7 0.000004649 -0.000001164 0.000000087 6 7 0.000004491 -0.000003560 -0.000000744 7 7 0.000007049 -0.000002941 -0.000000138 8 7 -0.000001415 0.000001210 0.000000308 9 7 -0.000003623 -0.000007186 -0.000003245 10 6 0.000005912 -0.000004559 -0.000000943 11 6 0.000006112 -0.000000731 0.000000512 12 6 0.000002947 0.000000497 0.000000602 13 6 0.000000281 0.000000686 0.000000357 14 6 -0.000001089 0.000003037 0.000001007 15 6 -0.000003825 0.000003278 0.000000741 16 6 -0.000000788 0.000002982 0.000001066 17 6 -0.000000294 0.000003771 0.000001382 18 6 -0.000001046 0.000001613 0.000000414 19 6 -0.000002940 -0.000005864 -0.000002415 20 6 -0.000001590 -0.000000297 -0.000000309 21 6 -0.000000918 -0.000000105 -0.000000216 22 6 -0.000001506 -0.000001857 -0.000000874 23 6 -0.000002667 -0.000003857 -0.000001887 24 6 -0.000003308 -0.000004059 -0.000002086 25 6 -0.000002860 -0.000002267 -0.000001238 26 6 0.000000233 0.000000840 0.000000379 27 6 -0.000001106 -0.000000778 -0.000000506 28 6 -0.000001230 -0.000000634 -0.000000359 29 6 0.000000022 0.000001068 0.000000406 30 6 0.000001392 0.000002716 0.000001131 31 6 0.000001337 0.000002635 0.000001165 32 1 0.000006294 -0.000006392 -0.000001602 33 1 0.000006549 0.000000866 0.000001211 34 1 -0.000001273 -0.000001121 -0.000000583 35 1 -0.000000113 0.000004588 0.000001708 36 1 0.000000065 0.000004577 0.000001731 37 1 0.000000093 0.000001376 0.000000545 38 1 -0.000000838 -0.000001769 -0.000000738 39 1 -0.000004259 -0.000005623 -0.000002684 40 1 -0.000003371 -0.000002426 -0.000001349 41 1 -0.000002166 -0.000002106 -0.000001087 42 1 -0.000000097 0.000001123 0.000000419 43 1 0.000002380 0.000004061 0.000001859 44 1 0.000003865 0.000002248 0.000001348 45 1 0.000002982 0.000000060 0.000000447 46 1 -0.000004802 0.000001717 0.000000019 47 1 -0.000004757 0.000004843 0.000001205 48 1 -0.000004015 0.000003404 0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007186 RMS 0.000002681 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 0.000000044 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= -4.05D-11 DEPred=-2.71D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.49433225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 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0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.079922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902453 8.102845 6.706411 2 9 0 -1.699262 11.030207 3.033335 3 9 0 2.320421 9.171557 -0.074998 4 8 0 1.177582 8.315582 4.491132 5 7 0 1.079851 11.286274 4.981154 6 7 0 2.365027 11.070256 5.328328 7 7 0 2.159987 13.023986 4.212443 8 7 0 -0.480229 7.326222 6.511742 9 7 0 3.576368 4.014637 12.029207 10 6 0 2.968613 12.139581 4.846920 11 6 0 0.978612 12.447412 4.314628 12 6 0 0.046904 10.313629 5.240533 13 6 0 0.063551 9.133596 4.239014 14 6 0 -1.257828 8.318818 4.395546 15 6 0 -1.261735 7.089073 3.486852 16 6 0 -1.427506 7.895016 5.824000 17 6 0 -2.170456 7.374815 8.072022 18 6 0 -0.877065 7.027919 7.795428 19 6 0 2.820372 4.524981 11.313538 20 6 0 0.069200 6.385526 8.712606 21 6 0 -0.208807 6.272107 10.078866 22 6 0 0.686796 5.661112 10.934428 23 6 0 1.889665 5.153249 10.432879 24 6 0 2.180775 5.263875 9.070558 25 6 0 1.275270 5.874607 8.223264 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221015 9.172597 1.994424 28 6 0 1.316968 9.629087 0.693059 29 6 0 0.422666 10.534051 0.153061 30 6 0 -0.605847 11.000369 0.960028 31 6 0 -0.699042 10.542230 2.258835 32 1 0 4.029090 12.289072 4.964730 33 1 0 0.039471 12.822872 3.943812 34 1 0 0.993770 7.855453 5.327930 35 1 0 -2.085062 8.974381 4.124953 36 1 0 -2.727338 7.232048 8.981693 37 1 0 -1.126535 6.674985 10.482825 38 1 0 0.465355 5.580067 11.988528 39 1 0 3.109710 4.870458 8.684162 40 1 0 1.494113 5.955059 7.169087 41 1 0 1.937955 8.466324 2.381113 42 1 0 0.532952 10.865658 -0.868440 43 1 0 -1.330819 11.713279 0.596420 44 1 0 -0.907575 10.831370 5.208807 45 1 0 0.198800 9.920665 6.242960 46 1 0 -0.410940 6.452185 3.721421 47 1 0 -2.176963 6.517104 3.627392 48 1 0 -1.196996 7.386893 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848567 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647516 4.215518 4.784174 0.000000 5 N 5.382330 3.403386 5.619227 3.012422 0.000000 6 N 6.200885 4.667659 5.727388 3.114346 1.348655 7 N 7.487710 4.501028 5.766203 4.817869 2.185693 8 N 2.551119 5.225405 7.391485 2.794644 4.523114 9 N 9.328490 12.568859 13.216770 9.004159 10.429974 10 C 7.363584 5.129216 5.783995 4.237611 2.076915 11 C 6.297504 3.289558 5.639192 4.140382 1.342665 12 C 3.966746 2.904187 5.893053 2.415000 1.442322 13 C 3.993454 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437287 3.822757 15 C 3.753032 3.991196 5.464006 2.909153 5.033136 16 C 1.731274 4.206077 7.104554 2.956332 4.300914 17 C 1.711941 6.242779 9.474714 4.991711 5.951258 18 C 2.538429 6.274699 8.761433 4.098539 5.466556 19 C 8.171747 11.458919 12.310133 7.975753 9.425687 20 C 3.975516 7.546830 9.489570 4.772260 6.241993 21 C 4.688367 8.631366 10.858396 6.109062 7.265616 22 C 6.059777 9.846203 11.670450 6.985924 8.199902 23 C 6.749154 10.108031 11.258234 6.768439 8.245672 24 C 6.283959 9.206157 9.946390 5.593787 7.362373 25 C 4.971846 7.897051 8.990182 4.460573 6.311545 26 C 5.203829 2.363852 3.615359 2.349414 2.870362 27 C 6.352179 3.613595 2.343332 2.640059 3.661709 28 C 7.502888 4.066654 1.343935 4.021204 4.603287 29 C 7.740386 3.611749 2.347312 4.930554 4.930336 30 C 6.833079 2.344152 3.602621 4.780941 4.369528 31 C 5.530511 1.355880 4.054957 3.669173 3.336028 32 H 8.282767 6.174871 6.167439 4.913656 3.115106 33 H 6.210115 2.658159 5.889454 4.680868 2.125936 34 H 4.140286 4.753594 5.716972 0.972490 3.449376 35 H 2.844578 2.359426 6.089889 3.348574 4.011808 36 H 2.442511 7.132034 10.548233 6.048767 6.850967 37 H 4.410666 8.648172 11.383409 6.625775 7.510027 38 H 6.753318 10.704442 12.722765 8.012569 9.057687 39 H 7.106752 9.643680 9.790062 5.760512 7.680839 40 H 4.914961 7.284176 7.969029 3.583811 5.777587 41 H 6.501528 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498188 2.587387 5.970213 5.890141 43 H 7.268924 2.557516 4.499190 5.745015 5.021907 44 H 3.696918 2.323571 6.410423 3.345464 2.051493 45 H 3.624503 3.890426 6.706641 2.569671 2.057497 46 H 4.224037 4.805364 5.410001 2.566730 5.213233 47 H 3.538541 4.577030 6.401584 3.903017 5.931651 48 H 4.648382 3.725028 4.678877 3.271169 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849096 6.687453 0.000000 9 N 9.805656 12.011507 7.606905 0.000000 10 C 1.318912 1.355953 6.150982 10.861369 0.000000 11 C 2.201430 1.318532 5.760392 11.720698 2.082834 12 C 2.440058 3.587216 3.289140 9.910627 3.467768 13 C 3.199070 4.419376 2.954249 9.961462 4.224321 14 C 4.643874 5.818384 2.463371 10.008408 5.715311 15 C 5.691595 6.888967 3.133201 10.287431 6.727055 16 C 4.971030 6.463247 1.301479 8.865703 6.188448 17 C 6.461791 8.097050 2.300805 7.744424 7.714552 18 C 5.739183 7.616711 1.376340 6.843816 7.043581 19 C 8.880918 11.094807 6.465150 1.159381 9.991059 20 C 6.218589 8.288064 2.455725 5.377842 7.513939 21 C 7.225957 9.252782 3.729504 4.819497 8.479181 22 C 7.968917 10.078059 4.867719 3.501293 9.177963 23 C 7.829009 10.035706 5.070851 2.586439 9.009768 24 C 6.910303 9.155383 4.228682 3.501697 8.107721 25 C 6.046734 8.245182 2.849258 4.820762 7.315532 26 C 3.623570 4.165871 4.410380 11.311539 4.260257 27 C 4.003097 4.542519 5.168123 11.526019 4.471446 28 C 4.965996 4.962065 6.510774 12.850494 5.126897 29 C 5.553708 5.069186 7.179012 13.910120 5.576010 30 C 5.283278 4.724730 6.658579 13.741110 5.402083 31 C 4.369109 4.260252 5.336460 12.503950 4.764600 32 H 2.094474 2.144663 6.881648 10.889356 1.077422 33 H 3.224400 2.146904 6.089131 12.468691 3.140440 34 H 3.495040 5.414620 1.963204 8.144249 4.741849 35 H 5.063999 5.867486 3.314917 10.914581 6.006610 36 H 7.349224 8.954230 3.340512 7.705569 8.580448 37 H 7.620908 9.509402 4.075699 5.620147 8.854122 38 H 8.837940 10.897303 5.825665 3.482905 10.014794 39 H 7.088982 9.347634 4.861877 3.484183 8.220979 40 H 5.505644 7.691220 2.492030 5.632210 6.768672 41 H 3.955872 4.916843 4.920319 10.751169 4.542607 42 H 6.465160 5.755084 8.247498 14.918048 6.341976 43 H 6.038519 5.194160 7.413555 14.630728 6.060825 44 H 3.283485 3.900031 3.763818 10.634447 4.106971 45 H 2.617374 4.195218 2.695266 8.931393 3.813710 46 H 5.622697 7.073849 2.924831 9.532029 6.710783 47 H 6.652371 7.841616 3.442826 10.485879 7.718578 48 H 5.881053 6.795666 4.132949 11.228272 6.761996 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438667 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866529 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892060 2.503900 1.499627 2.477757 17 C 7.054494 4.644421 4.772426 3.903910 4.683076 18 C 6.703015 4.263461 4.238716 3.656583 4.326145 19 C 10.730412 8.836400 8.881908 8.881641 9.192126 20 C 7.544250 5.242689 5.250233 4.912803 5.438278 21 C 8.530580 6.309418 6.508930 6.131036 6.725380 22 C 9.484765 7.380773 7.568034 7.321335 7.829574 23 C 9.563882 7.548891 7.585632 7.508458 7.869309 24 C 8.698693 6.687489 6.542262 6.558385 6.808817 25 C 7.652921 5.487302 5.288054 5.200210 5.508622 26 C 3.288795 2.527654 1.516856 2.516161 3.004354 27 C 4.020760 3.635617 2.525752 3.555135 3.568258 28 C 4.601435 4.770868 3.793463 4.696253 4.572381 29 C 4.613964 5.106090 4.334196 5.072474 5.081265 30 C 3.982184 4.384110 3.832061 4.406652 4.702475 31 C 3.266577 3.082080 2.546941 3.133901 3.707957 32 H 3.122998 4.453790 5.119491 6.636143 7.564188 33 H 1.077247 2.824507 3.701147 4.708880 5.897322 34 H 4.702457 2.635683 1.919556 2.480674 3.010683 35 H 4.635086 2.753794 2.157521 1.089632 2.153933 36 H 7.919317 5.584697 5.822195 4.936930 5.688735 37 H 8.706274 6.488322 6.815149 6.306695 7.009521 38 H 10.310801 8.253312 8.534869 8.253696 8.805591 39 H 9.002479 7.132144 6.871154 7.025582 7.144495 40 H 7.110859 4.981051 4.553562 4.566516 4.737039 41 H 4.528562 3.894212 2.722211 3.780572 3.654791 42 H 5.437347 6.153090 5.413544 6.115785 6.037555 43 H 4.438185 5.042313 4.676272 5.095198 5.453683 44 H 2.639858 1.086321 2.183122 2.664017 4.134652 45 H 3.272770 1.087361 2.157214 2.846159 4.212743 46 H 6.182677 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686301 3.498573 2.163572 1.088366 48 H 5.818018 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714122 3.015204 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257386 1.427059 2.791404 24 C 5.521117 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479055 3.709262 1.398247 26 C 3.835226 6.192052 5.723104 10.259294 6.735351 27 C 4.828305 7.188275 6.530943 10.535851 7.363994 28 C 6.071713 8.467170 7.875500 11.878834 8.740180 29 C 6.522821 8.911510 8.508116 12.900162 9.518456 30 C 5.828942 8.134686 7.910538 12.683249 9.047372 31 C 4.499867 6.781646 6.560178 11.427214 7.714891 32 H 7.058365 8.499386 7.730649 10.101954 8.036115 33 H 5.474568 7.183817 7.018295 11.441209 8.011348 34 H 2.471888 4.215849 3.205211 7.089148 3.804148 35 H 2.117586 4.259725 4.326702 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718732 2.721930 4.570632 2.155747 38 H 6.851520 5.050509 4.634702 2.667381 3.396671 39 H 6.157500 5.875940 4.619400 2.667713 3.397195 40 H 3.756135 4.032377 2.676904 4.580454 2.144324 41 H 4.848318 7.103301 6.269621 9.803115 6.921688 42 H 7.580030 9.971271 9.580135 13.922538 10.586929 43 H 6.474262 8.684002 8.601407 13.555834 9.809051 44 H 3.044827 4.662687 4.599759 9.536031 5.744234 45 H 2.631284 3.929402 3.454796 7.854731 4.314296 46 H 2.745179 4.782769 4.140806 8.473237 5.014669 47 H 2.699150 4.526637 4.395815 9.381831 5.560752 48 H 3.427842 5.713698 5.375106 10.150677 6.475189 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015683 9.054219 9.000451 7.886263 6.675563 27 C 8.707206 9.619749 9.370687 8.140695 7.048271 28 C 10.084180 11.001253 10.734300 9.485975 8.414384 29 C 10.820561 11.834406 11.695289 10.506543 9.357646 30 C 10.279461 11.387153 11.408388 10.317622 9.086619 31 C 8.923405 10.050461 10.127069 9.085920 7.826815 32 H 8.962032 9.525653 9.241091 8.344308 7.703696 33 H 8.978477 10.028885 10.215397 9.381212 8.253441 34 H 5.150201 6.028447 5.845087 4.704521 3.519368 35 H 6.802330 8.064111 8.377913 7.511606 6.139754 36 H 2.910030 4.235248 5.267263 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136546 1.079655 41 H 8.287254 9.088113 8.706879 7.420466 6.425487 42 H 11.895142 12.900335 12.735466 11.527314 10.398111 43 H 10.990088 12.147999 12.254038 11.213256 9.952414 44 H 6.707655 7.877583 8.207103 7.446343 6.198489 45 H 5.309641 6.355454 6.568310 5.797346 4.631520 46 H 6.363207 7.338821 7.212745 6.061545 4.841848 47 H 6.749457 7.894720 8.044390 7.084385 5.783835 48 H 7.780934 8.868510 8.852843 7.736666 6.467116 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140926 5.140079 5.716493 6.264068 6.259476 33 H 3.391239 4.303564 4.732828 4.444698 3.555408 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235032 8.256945 9.529095 9.938335 9.113072 37 H 8.325916 9.154343 10.513655 11.135369 10.472045 38 H 10.034679 10.647037 12.029440 12.830513 12.335112 39 H 8.102651 8.174849 9.471863 10.586604 10.537714 40 H 5.847098 6.099530 7.447738 8.446289 8.271481 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196984 5.175525 5.236269 4.262831 45 H 3.443815 4.433349 5.668926 6.124805 5.451843 46 H 3.360046 3.611985 4.716921 5.485410 5.324402 47 H 3.996065 4.611342 5.522889 5.913114 5.448202 48 H 2.664160 3.039034 3.795497 4.215041 3.950004 31 32 33 34 35 31 C 0.000000 32 H 5.720888 0.000000 33 H 2.930167 4.152622 0.000000 34 H 4.416303 5.385356 5.244209 0.000000 35 H 2.803854 7.005373 4.399697 3.489751 0.000000 36 H 7.763253 9.346593 8.018278 5.252167 5.199631 37 H 9.097931 9.409985 9.050678 5.697555 6.828508 38 H 10.983889 10.346241 10.833146 7.058340 8.936543 39 H 9.378721 8.349567 9.753880 4.965046 8.038297 40 H 7.068426 7.169729 7.725622 2.692898 5.585118 41 H 3.358287 5.065700 5.002577 3.154105 4.414042 42 H 3.376724 6.948018 5.218427 6.904251 5.946839 43 H 2.129348 6.938464 3.783375 6.532513 4.530010 44 H 2.971434 5.153167 2.542280 3.533467 2.451453 45 H 4.131067 4.681276 3.705978 2.394652 3.255370 46 H 4.353232 7.438342 6.390461 2.554064 3.054014 47 H 4.500982 8.580162 6.691443 3.838822 2.508829 48 H 3.199627 7.596587 5.773607 3.653537 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264131 0.000000 38 H 4.686511 2.449511 0.000000 39 H 6.303710 4.943407 4.291270 0.000000 40 H 4.768321 4.285667 4.942264 2.466164 0.000000 41 H 8.176555 8.845209 10.139105 7.350625 5.424771 42 H 10.993531 12.213388 13.901211 11.568677 9.467822 43 H 9.609604 11.098069 13.062261 11.487126 9.183534 44 H 5.522801 6.718538 8.684800 7.984306 5.778340 45 H 4.826137 5.501582 7.205789 6.319608 4.273356 46 H 5.800375 6.802816 8.359040 6.286941 3.970235 47 H 5.429787 6.937239 8.818644 7.498751 5.131890 48 H 6.718271 8.072712 9.857315 7.990390 5.624835 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656859 6.245736 4.714977 0.000000 45 H 4.478128 7.181690 6.118547 1.767179 0.000000 46 H 3.372015 6.437118 6.187966 4.651476 4.331316 47 H 4.720722 6.816602 6.074783 4.767086 4.906085 48 H 3.316140 5.104184 4.705446 4.427652 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973488417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574982264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000014 -0.000021 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2397 2136. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000152 0.000005383 0.000002055 2 9 0.000002812 0.000004107 0.000001965 3 9 -0.000002552 -0.000002206 -0.000001168 4 8 -0.000000954 -0.000001244 -0.000000546 5 7 0.000004344 -0.000001199 0.000000335 6 7 0.000004290 -0.000003587 -0.000000877 7 7 0.000007107 -0.000002914 -0.000000181 8 7 -0.000001373 0.000001151 0.000000192 9 7 -0.000003527 -0.000007250 -0.000003210 10 6 0.000006007 -0.000004361 -0.000000843 11 6 0.000006225 -0.000001090 0.000000304 12 6 0.000003083 0.000000682 0.000000613 13 6 0.000000210 0.000000884 0.000000293 14 6 -0.000001022 0.000003080 0.000001014 15 6 -0.000003858 0.000003246 0.000000713 16 6 -0.000001016 0.000003081 0.000000988 17 6 -0.000000266 0.000003876 0.000001457 18 6 -0.000001129 0.000001538 0.000000497 19 6 -0.000003230 -0.000005707 -0.000002595 20 6 -0.000001606 -0.000000285 -0.000000299 21 6 -0.000000861 -0.000000118 -0.000000138 22 6 -0.000001381 -0.000001877 -0.000000890 23 6 -0.000002612 -0.000003885 -0.000001804 24 6 -0.000003368 -0.000004097 -0.000002004 25 6 -0.000002798 -0.000002326 -0.000001240 26 6 0.000000151 0.000000872 0.000000289 27 6 -0.000001254 -0.000000734 -0.000000340 28 6 -0.000001177 -0.000000634 -0.000000498 29 6 -0.000000022 0.000001088 0.000000424 30 6 0.000001302 0.000002692 0.000001306 31 6 0.000001530 0.000002478 0.000001120 32 1 0.000006306 -0.000006388 -0.000001554 33 1 0.000006593 0.000000889 0.000001189 34 1 -0.000001262 -0.000001135 -0.000000630 35 1 -0.000000067 0.000004545 0.000001717 36 1 0.000000083 0.000004554 0.000001746 37 1 0.000000101 0.000001439 0.000000541 38 1 -0.000000819 -0.000001732 -0.000000784 39 1 -0.000004287 -0.000005654 -0.000002693 40 1 -0.000003397 -0.000002452 -0.000001384 41 1 -0.000002135 -0.000002103 -0.000001062 42 1 -0.000000073 0.000001118 0.000000393 43 1 0.000002375 0.000004061 0.000001840 44 1 0.000003943 0.000002246 0.000001392 45 1 0.000002979 0.000000013 0.000000370 46 1 -0.000004806 0.000001716 0.000000008 47 1 -0.000004744 0.000004858 0.000001214 48 1 -0.000003997 0.000003380 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007250 RMS 0.000002683 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 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= 3.96D-11 DEPred=-3.08D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.96770743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43736 0.56264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 0.00000 2.19091 R16 2.03603 0.00000 -0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 0.00000 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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 0.000028 0.000004 NO Predicted change in Energy=-3.374914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902443 8.102871 6.706421 2 9 0 -1.699275 11.030195 3.033318 3 9 0 2.320435 9.171559 -0.074987 4 8 0 1.177585 8.315603 4.491144 5 7 0 1.079835 11.286287 4.981159 6 7 0 2.365003 11.070281 5.328373 7 7 0 2.159985 13.023989 4.212444 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576365 4.014600 12.029185 10 6 0 2.968598 12.139601 4.846961 11 6 0 0.978610 12.447411 4.314607 12 6 0 0.046887 10.313643 5.240529 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261720 7.089068 3.486858 16 6 0 -1.427504 7.895020 5.824001 17 6 0 -2.170445 7.374840 8.072032 18 6 0 -0.877059 7.027928 7.795430 19 6 0 2.820369 4.524953 11.313521 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208786 6.272134 10.078870 22 6 0 0.686816 5.661130 10.934427 23 6 0 1.889665 5.153230 10.432867 24 6 0 2.180757 5.263830 9.070540 25 6 0 1.275254 5.874572 8.223252 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221021 9.172603 1.994431 28 6 0 1.316976 9.629085 0.693063 29 6 0 0.422668 10.534038 0.153055 30 6 0 -0.605852 11.000352 0.960015 31 6 0 -0.699049 10.542221 2.258825 32 1 0 4.029070 12.289098 4.964798 33 1 0 0.039477 12.822859 3.943759 34 1 0 0.993771 7.855468 5.327939 35 1 0 -2.085064 8.974373 4.124948 36 1 0 -2.727322 7.232082 8.981706 37 1 0 -1.126497 6.675041 10.482836 38 1 0 0.465389 5.580106 11.988532 39 1 0 3.109677 4.870385 8.684136 40 1 0 1.494082 5.955004 7.169070 41 1 0 1.937965 8.466338 2.381127 42 1 0 0.532955 10.865639 -0.868447 43 1 0 -1.330829 11.713254 0.596401 44 1 0 -0.907593 10.831382 5.208790 45 1 0 0.198772 9.920683 6.242959 46 1 0 -0.410919 6.452187 3.721433 47 1 0 -2.176942 6.517092 3.627397 48 1 0 -1.196979 7.386884 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848559 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647508 4.215518 4.784174 0.000000 5 N 5.382305 3.403399 5.619233 3.012413 0.000000 6 N 6.200848 4.667680 5.727428 3.114349 1.348655 7 N 7.487690 4.501049 5.766197 4.817851 2.185693 8 N 2.551119 5.225412 7.391480 2.794644 4.523120 9 N 9.328490 12.568873 13.216754 9.004157 10.429993 10 C 7.363551 5.129242 5.784026 4.237605 2.076915 11 C 6.297489 3.289570 5.639169 4.140362 1.342665 12 C 3.966723 2.904188 5.893054 2.414999 1.442322 13 C 3.993445 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753046 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104552 2.956330 4.300910 17 C 1.711941 6.242776 9.474709 4.991703 5.951238 18 C 2.538429 6.274702 8.761427 4.098534 5.466551 19 C 8.171747 11.458932 12.310118 7.975751 9.425705 20 C 3.975516 7.546837 9.489561 4.772256 6.241995 21 C 4.688368 8.631367 10.858381 6.109048 7.265598 22 C 6.059778 9.846208 11.670433 6.985913 8.199893 23 C 6.749153 10.108043 11.258221 6.768437 8.245685 24 C 6.283958 9.206175 9.946382 5.593795 7.362407 25 C 4.971845 7.897068 8.990177 4.460583 6.311577 26 C 5.203823 2.363852 3.615359 2.349413 2.870368 27 C 6.352175 3.613594 2.343332 2.640059 3.661712 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740384 3.611749 2.347312 4.930554 4.930348 30 C 6.833074 2.344152 3.602621 4.780941 4.369542 31 C 5.530505 1.355880 4.054957 3.669173 3.336040 32 H 8.282730 6.174900 6.167488 4.913653 3.115106 33 H 6.210112 2.658159 5.889404 4.680842 2.125935 34 H 4.140278 4.753595 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442512 7.132031 10.548228 6.048758 6.850942 37 H 4.410668 8.648165 11.383391 6.625754 7.509989 38 H 6.753320 10.704443 12.722745 8.012553 9.057666 39 H 7.106750 9.643703 9.790058 5.760528 7.680891 40 H 4.914958 7.284198 7.969030 3.583836 5.777640 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890154 43 H 7.268919 2.557516 4.499190 5.745015 5.021923 44 H 3.696903 2.323567 6.410419 3.345464 2.051494 45 H 3.624468 3.890424 6.706645 2.569672 2.057495 46 H 4.224050 4.805363 5.409998 2.566733 5.213231 47 H 3.538564 4.577029 6.401582 3.903018 5.931652 48 H 4.648395 3.725026 4.678876 3.271171 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687456 0.000000 9 N 9.805658 12.011522 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861370 0.000000 11 C 2.201429 1.318532 5.760400 11.720723 2.082834 12 C 2.440057 3.587216 3.289153 9.910651 3.467768 13 C 3.199079 4.419371 2.954253 9.961467 4.224325 14 C 4.643878 5.818384 2.463369 10.008403 5.715314 15 C 5.691603 6.888964 3.133190 10.287408 6.727061 16 C 4.971020 6.463244 1.301480 8.865702 6.188439 17 C 6.461752 8.097032 2.300805 7.744424 7.714518 18 C 5.739160 7.616704 1.376340 6.843816 7.043561 19 C 8.880917 11.094820 6.465149 1.159381 9.991058 20 C 6.218572 8.288063 2.455724 5.377842 7.513923 21 C 7.225913 9.252760 3.729503 4.819498 8.479139 22 C 7.968881 10.078044 4.867717 3.501293 9.177927 23 C 7.829004 10.035715 5.070849 2.586439 9.009762 24 C 6.910328 9.155413 4.228682 3.501697 8.107745 25 C 6.046757 8.245210 2.849258 4.820761 7.315554 26 C 3.623596 4.165871 4.410381 11.311540 4.260277 27 C 4.003129 4.542512 5.168120 11.526011 4.471468 28 C 4.966035 4.962065 6.510771 12.850484 5.126930 29 C 5.553749 5.069198 7.179011 13.910116 5.576050 30 C 5.283315 4.724749 6.658580 13.741114 5.402122 31 C 4.369140 4.260267 5.336463 12.503957 4.764630 32 H 2.094474 2.144663 6.881641 10.889345 1.077422 33 H 3.224400 2.146904 6.089144 12.468726 3.140440 34 H 3.495039 5.414609 1.963203 8.144248 4.741842 35 H 5.064006 5.867494 3.314918 10.914582 6.006618 36 H 7.349176 8.954207 3.340512 7.705569 8.580405 37 H 7.620840 9.509360 4.075696 5.620147 8.854056 38 H 8.837889 10.897275 5.825663 3.482906 10.014742 39 H 7.089034 9.347684 4.861877 3.484182 8.221028 40 H 5.505699 7.691268 2.492031 5.632210 6.768723 41 H 3.955899 4.916827 4.920315 10.751156 4.542620 42 H 6.465203 5.755098 8.247496 14.918042 6.342020 43 H 6.038555 5.194187 7.413558 14.630735 6.060867 44 H 3.283482 3.900034 3.763839 10.634481 4.106971 45 H 2.617365 4.195219 2.695278 8.931425 3.813705 46 H 5.622703 7.073840 2.924817 9.532000 6.710784 47 H 6.652377 7.841615 3.442813 10.485850 7.718583 48 H 5.881070 6.795665 4.132940 11.228249 6.762009 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438657 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054485 4.644408 4.772420 3.903910 4.683083 18 C 6.703017 4.263463 4.238715 3.656582 4.326141 19 C 10.730435 8.836423 8.881912 8.881637 9.192105 20 C 7.544259 5.242700 5.250234 4.912801 5.438267 21 C 8.530573 6.309414 6.508923 6.131033 6.725375 22 C 9.484765 7.380776 7.568030 7.321332 7.829564 23 C 9.563901 7.548911 7.585636 7.508454 7.869290 24 C 8.698729 6.687525 6.542274 6.558382 6.808791 25 C 7.652954 5.487337 5.288068 5.200208 5.508598 26 C 3.288783 2.527655 1.516856 2.516161 3.004353 27 C 4.020740 3.635618 2.525752 3.555135 3.568257 28 C 4.601417 4.770869 3.793463 4.696252 4.572379 29 C 4.613955 5.106092 4.334196 5.072474 5.081262 30 C 3.982183 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119499 6.636147 7.564197 33 H 1.077247 2.824507 3.701129 4.708875 5.897308 34 H 4.702447 2.635688 1.919557 2.480672 3.010678 35 H 4.635090 2.753793 2.157521 1.089632 2.153933 36 H 7.919306 5.584681 5.822187 4.936930 5.688743 37 H 8.706250 6.488300 6.815133 6.306691 7.009523 38 H 10.310791 8.253306 8.534860 8.253693 8.805585 39 H 9.002530 7.132192 6.871174 7.025580 7.144463 40 H 7.110908 4.981102 4.553586 4.566514 4.737006 41 H 4.528536 3.894212 2.722211 3.780572 3.654791 42 H 5.437339 6.153092 5.413544 6.115784 6.037552 43 H 4.438193 5.042315 4.676272 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846153 4.212739 46 H 6.182665 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192047 5.723102 10.259295 6.735350 27 C 4.828303 7.188270 6.530939 10.535844 7.363988 28 C 6.071711 8.467166 7.875496 11.878826 8.740174 29 C 6.522820 8.911507 8.508113 12.900158 9.518453 30 C 5.828942 8.134683 7.910538 12.683252 9.047373 31 C 4.499867 6.781642 6.560178 11.427219 7.714893 32 H 7.058354 8.499343 7.730621 10.101941 8.036090 33 H 5.474573 7.183823 7.018308 11.441242 8.011368 34 H 2.471884 4.215840 3.205206 7.089147 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103295 6.269614 9.803103 6.921679 42 H 7.580029 9.971269 9.580132 13.922533 10.586926 43 H 6.474262 8.684000 8.601408 13.555840 9.809053 44 H 3.044834 4.662685 4.599772 9.536063 5.744256 45 H 2.631275 3.929378 3.454795 7.854761 4.314309 46 H 2.745179 4.782774 4.140799 8.473209 5.014654 47 H 2.699150 4.526649 4.395810 9.381804 5.560738 48 H 3.427842 5.713704 5.375102 10.150655 6.475179 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015675 9.054213 9.000452 7.886271 6.675572 27 C 8.707193 9.619737 9.370680 8.140695 7.048273 28 C 10.084168 11.001241 10.734293 9.485973 8.414383 29 C 10.820552 11.834398 11.695285 10.506546 9.357649 30 C 10.279456 11.387149 11.408390 10.317630 9.086627 31 C 8.923401 10.050459 10.127073 9.085931 7.826825 32 H 8.961976 9.525602 9.241074 8.344326 7.703711 33 H 8.978487 10.028901 10.215426 9.381252 8.253478 34 H 5.150188 6.028437 5.845085 4.704529 3.519378 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287238 9.088097 8.706867 7.420462 6.425485 42 H 11.895134 12.900326 12.735461 11.527314 10.398112 43 H 10.990086 12.147999 12.254043 11.213266 9.952423 44 H 6.707663 7.877599 8.207133 7.446385 6.198529 45 H 5.309634 6.355457 6.568337 5.797392 4.631563 46 H 6.363198 7.338806 7.212720 6.061512 4.841817 47 H 6.749455 7.894711 8.044367 7.084350 5.783802 48 H 7.780928 8.868500 8.852824 7.736641 6.467094 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140954 5.140113 5.716542 6.264123 6.259525 33 H 3.391207 4.303521 4.732782 4.444656 3.555377 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235026 8.256940 9.529091 9.938331 9.113069 37 H 8.325902 9.154326 10.513639 11.135356 10.472035 38 H 10.034669 10.647022 12.029425 12.830502 12.335105 39 H 8.102665 8.174855 9.471866 10.586610 10.537727 40 H 5.847114 6.099540 7.447745 8.446297 8.271495 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668930 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795495 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720925 0.000000 33 H 2.930142 4.152623 0.000000 34 H 4.416303 5.385350 5.244197 0.000000 35 H 2.803854 7.005383 4.399699 3.489750 0.000000 36 H 7.763249 9.346540 8.018285 5.252158 5.199633 37 H 9.097920 9.409902 9.050674 5.697536 6.828508 38 H 10.983883 10.346171 10.833156 7.058326 8.936544 39 H 9.378738 8.349615 9.753930 4.965062 8.038298 40 H 7.068443 7.169779 7.725668 2.692924 5.585119 41 H 3.358287 5.065725 5.002534 3.154103 4.414042 42 H 3.376724 6.948079 5.218386 6.904250 5.946839 43 H 2.129348 6.938517 3.783354 6.532513 4.530009 44 H 2.971430 5.153166 2.542288 3.533474 2.451455 45 H 4.131067 4.681269 3.705986 2.394660 3.255362 46 H 4.353230 7.438346 6.390442 2.554058 3.054014 47 H 4.500980 8.580169 6.691435 3.838817 2.508830 48 H 3.199624 7.596606 5.773586 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264139 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303707 4.943408 4.291270 0.000000 40 H 4.768316 4.285667 4.942264 2.466165 0.000000 41 H 8.176548 8.845189 10.139085 7.350626 5.424779 42 H 10.993528 12.213375 13.901199 11.568682 9.467828 43 H 9.609602 11.098061 13.062257 11.487141 9.183548 44 H 5.522796 6.718531 8.684808 7.984358 5.778391 45 H 4.826110 5.501553 7.205782 6.319669 4.273419 46 H 5.800383 6.802815 8.359030 6.286901 3.970192 47 H 5.429802 6.937249 8.818641 7.498706 5.131843 48 H 6.718279 8.072714 9.857308 7.990359 5.624805 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372014 6.437115 6.187963 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767090 4.906079 48 H 3.316140 5.104180 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972478880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573972759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1268 224. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000096 0.000005401 0.000002063 2 9 0.000002777 0.000004151 0.000001949 3 9 -0.000002579 -0.000002194 -0.000001149 4 8 -0.000001010 -0.000001236 -0.000000599 5 7 0.000004648 -0.000001130 0.000000145 6 7 0.000004425 -0.000003556 -0.000000785 7 7 0.000006965 -0.000002885 -0.000000176 8 7 -0.000001383 0.000001197 0.000000253 9 7 -0.000003572 -0.000007216 -0.000003211 10 6 0.000005950 -0.000004622 -0.000000861 11 6 0.000006148 -0.000000821 0.000000442 12 6 0.000003028 0.000000551 0.000000620 13 6 0.000000261 0.000000660 0.000000318 14 6 -0.000001079 0.000003066 0.000001024 15 6 -0.000003849 0.000003281 0.000000738 16 6 -0.000000876 0.000003009 0.000001042 17 6 -0.000000343 0.000003820 0.000001399 18 6 -0.000001056 0.000001597 0.000000416 19 6 -0.000003157 -0.000005732 -0.000002590 20 6 -0.000001585 -0.000000304 -0.000000283 21 6 -0.000000916 -0.000000110 -0.000000163 22 6 -0.000001395 -0.000001899 -0.000000900 23 6 -0.000002583 -0.000003907 -0.000001840 24 6 -0.000003329 -0.000004085 -0.000001960 25 6 -0.000002804 -0.000002298 -0.000001247 26 6 0.000000243 0.000000826 0.000000359 27 6 -0.000001141 -0.000000767 -0.000000470 28 6 -0.000001174 -0.000000668 -0.000000385 29 6 -0.000000000 0.000001085 0.000000407 30 6 0.000001356 0.000002725 0.000001160 31 6 0.000001364 0.000002612 0.000001151 32 1 0.000006317 -0.000006379 -0.000001588 33 1 0.000006565 0.000000871 0.000001205 34 1 -0.000001272 -0.000001128 -0.000000598 35 1 -0.000000094 0.000004573 0.000001709 36 1 0.000000072 0.000004567 0.000001743 37 1 0.000000095 0.000001399 0.000000541 38 1 -0.000000838 -0.000001752 -0.000000757 39 1 -0.000004290 -0.000005623 -0.000002689 40 1 -0.000003386 -0.000002431 -0.000001368 41 1 -0.000002166 -0.000002097 -0.000001081 42 1 -0.000000088 0.000001122 0.000000404 43 1 0.000002383 0.000004056 0.000001856 44 1 0.000003844 0.000002265 0.000001359 45 1 0.000002978 0.000000046 0.000000427 46 1 -0.000004792 0.000001708 0.000000018 47 1 -0.000004749 0.000004849 0.000001206 48 1 -0.000004008 0.000003398 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007216 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000019 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= -1.77D-11 DEPred=-3.37D-11 R= 5.25D-01 Trust test= 5.25D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.49395412D-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= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 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-0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.061808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902449 8.102857 6.706416 2 9 0 -1.699268 11.030202 3.033328 3 9 0 2.320427 9.171558 -0.074993 4 8 0 1.177583 8.315591 4.491137 5 7 0 1.079844 11.286279 4.981156 6 7 0 2.365016 11.070266 5.328349 7 7 0 2.159987 13.023987 4.212444 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576368 4.014622 12.029197 10 6 0 2.968607 12.139589 4.846939 11 6 0 0.978612 12.447411 4.314618 12 6 0 0.046897 10.313635 5.240531 13 6 0 0.063550 9.133599 4.239015 14 6 0 -1.257828 8.318818 4.395546 15 6 0 -1.261729 7.089071 3.486855 16 6 0 -1.427505 7.895018 5.824000 17 6 0 -2.170452 7.374826 8.072026 18 6 0 -0.877063 7.027923 7.795429 19 6 0 2.820371 4.524969 11.313531 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208798 6.272118 10.078868 22 6 0 0.686805 5.661120 10.934427 23 6 0 1.889665 5.153241 10.432874 24 6 0 2.180768 5.263857 9.070550 25 6 0 1.275263 5.874593 8.223259 26 6 0 0.192238 9.629926 2.811446 27 6 0 1.221017 9.172599 1.994427 28 6 0 1.316972 9.629086 0.693061 29 6 0 0.422667 10.534045 0.153058 30 6 0 -0.605849 11.000362 0.960022 31 6 0 -0.699045 10.542226 2.258831 32 1 0 4.029082 12.289082 4.964762 33 1 0 0.039475 12.822866 3.943788 34 1 0 0.993770 7.855459 5.327934 35 1 0 -2.085063 8.974378 4.124951 36 1 0 -2.727331 7.232063 8.981699 37 1 0 -1.126519 6.675008 10.482830 38 1 0 0.465369 5.580082 11.988529 39 1 0 3.109696 4.870428 8.684150 40 1 0 1.494100 5.955037 7.169080 41 1 0 1.937959 8.466330 2.381119 42 1 0 0.532953 10.865650 -0.868443 43 1 0 -1.330824 11.713269 0.596412 44 1 0 -0.907583 10.831376 5.208799 45 1 0 0.198787 9.920672 6.242960 46 1 0 -0.410931 6.452186 3.721426 47 1 0 -2.176954 6.517099 3.627395 48 1 0 -1.196989 7.386889 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848564 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647513 4.215518 4.784174 0.000000 5 N 5.382319 3.403392 5.619229 3.012418 0.000000 6 N 6.200869 4.667669 5.727406 3.114347 1.348655 7 N 7.487701 4.501038 5.766200 4.817860 2.185693 8 N 2.551119 5.225408 7.391483 2.794644 4.523116 9 N 9.328490 12.568865 13.216762 9.004157 10.429981 10 C 7.363569 5.129228 5.784009 4.237608 2.076915 11 C 6.297498 3.289564 5.639181 4.140372 1.342665 12 C 3.966736 2.904187 5.893053 2.415000 1.442322 13 C 3.993450 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753038 3.991196 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300912 17 C 1.711941 6.242777 9.474712 4.991707 5.951249 18 C 2.538429 6.274700 8.761430 4.098536 5.466554 19 C 8.171747 11.458924 12.310126 7.975752 9.425694 20 C 3.975516 7.546833 9.489566 4.772258 6.241994 21 C 4.688367 8.631367 10.858389 6.109056 7.265608 22 C 6.059777 9.846205 11.670443 6.985919 8.199898 23 C 6.749154 10.108036 11.258228 6.768438 8.245677 24 C 6.283959 9.206164 9.946386 5.593790 7.362387 25 C 4.971846 7.897058 8.990180 4.460577 6.311558 26 C 5.203827 2.363852 3.615359 2.349414 2.870365 27 C 6.352177 3.613595 2.343332 2.640059 3.661710 28 C 7.502887 4.066654 1.343935 4.021204 4.603291 29 C 7.740385 3.611749 2.347312 4.930554 4.930342 30 C 6.833077 2.344152 3.602621 4.780941 4.369535 31 C 5.530508 1.355880 4.054957 3.669173 3.336034 32 H 8.282751 6.174885 6.167462 4.913654 3.115106 33 H 6.210114 2.658159 5.889430 4.680856 2.125936 34 H 4.140282 4.753594 5.716971 0.972490 3.449375 35 H 2.844579 2.359426 6.089889 3.348574 4.011809 36 H 2.442511 7.132033 10.548231 6.048763 6.850956 37 H 4.410667 8.648169 11.383401 6.625766 7.510011 38 H 6.753319 10.704443 12.722756 8.012562 9.057678 39 H 7.106751 9.643689 9.790059 5.760518 7.680860 40 H 4.914960 7.284184 7.969029 3.583821 5.777608 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498189 2.587387 5.970213 5.890147 43 H 7.268922 2.557516 4.499190 5.745015 5.021915 44 H 3.696912 2.323569 6.410421 3.345464 2.051493 45 H 3.624487 3.890425 6.706643 2.569671 2.057496 46 H 4.224043 4.805364 5.410000 2.566732 5.213232 47 H 3.538551 4.577030 6.401583 3.903018 5.931651 48 H 4.648388 3.725027 4.678877 3.271170 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687454 0.000000 9 N 9.805654 12.011512 7.606904 0.000000 10 C 1.318912 1.355953 6.150980 10.861367 0.000000 11 C 2.201430 1.318532 5.760395 11.720708 2.082834 12 C 2.440058 3.587216 3.289146 9.910637 3.467768 13 C 3.199074 4.419374 2.954251 9.961464 4.224323 14 C 4.643876 5.818384 2.463370 10.008406 5.715312 15 C 5.691599 6.888966 3.133196 10.287421 6.727058 16 C 4.971025 6.463245 1.301480 8.865703 6.188444 17 C 6.461773 8.097042 2.300805 7.744424 7.714536 18 C 5.739172 7.616707 1.376340 6.843816 7.043571 19 C 8.880916 11.094811 6.465149 1.159381 9.991057 20 C 6.218580 8.288063 2.455724 5.377842 7.513931 21 C 7.225937 9.252772 3.729504 4.819497 8.479162 22 C 7.968900 10.078052 4.867718 3.501293 9.177946 23 C 7.829005 10.035709 5.070850 2.586439 9.009763 24 C 6.910312 9.155394 4.228682 3.501697 8.107729 25 C 6.046742 8.245192 2.849258 4.820761 7.315540 26 C 3.623582 4.165871 4.410380 11.311539 4.260266 27 C 4.003112 4.542515 5.168121 11.526015 4.471456 28 C 4.966014 4.962065 6.510773 12.850489 5.126913 29 C 5.553727 5.069191 7.179012 13.910118 5.576029 30 C 5.283295 4.724739 6.658579 13.741111 5.402101 31 C 4.369123 4.260259 5.336461 12.503953 4.764614 32 H 2.094474 2.144663 6.881644 10.889348 1.077422 33 H 3.224400 2.146904 6.089137 12.468706 3.140440 34 H 3.495039 5.414615 1.963203 8.144248 4.741846 35 H 5.064002 5.867490 3.314918 10.914581 6.006614 36 H 7.349202 8.954220 3.340512 7.705569 8.580429 37 H 7.620878 9.509384 4.075698 5.620147 8.854093 38 H 8.837917 10.897291 5.825665 3.482905 10.014771 39 H 7.089002 9.347653 4.861877 3.484182 8.220997 40 H 5.505666 7.691238 2.492031 5.632210 6.768692 41 H 3.955884 4.916836 4.920317 10.751163 4.542613 42 H 6.465179 5.755090 8.247497 14.918045 6.341996 43 H 6.038535 5.194173 7.413556 14.630730 6.060844 44 H 3.283484 3.900032 3.763828 10.634462 4.106971 45 H 2.617370 4.195218 2.695271 8.931407 3.813707 46 H 5.622699 7.073845 2.924825 9.532016 6.710783 47 H 6.652373 7.841615 3.442820 10.485866 7.718580 48 H 5.881061 6.795665 4.132945 11.228262 6.762002 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438663 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866526 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054490 4.644416 4.772423 3.903910 4.683079 18 C 6.703016 4.263462 4.238715 3.656583 4.326143 19 C 10.730421 8.836410 8.881909 8.881639 9.192117 20 C 7.544253 5.242693 5.250233 4.912802 5.438273 21 C 8.530578 6.309417 6.508927 6.131035 6.725378 22 C 9.484765 7.380775 7.568032 7.321334 7.829569 23 C 9.563889 7.548900 7.585634 7.508456 7.869301 24 C 8.698708 6.687504 6.542267 6.558383 6.808806 25 C 7.652935 5.487317 5.288060 5.200209 5.508612 26 C 3.288789 2.527654 1.516856 2.516161 3.004354 27 C 4.020751 3.635617 2.525752 3.555135 3.568257 28 C 4.601426 4.770868 3.793463 4.696252 4.572380 29 C 4.613959 5.106091 4.334196 5.072474 5.081264 30 C 3.982183 4.384111 3.832061 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119495 6.636145 7.564193 33 H 1.077247 2.824507 3.701139 4.708878 5.897315 34 H 4.702452 2.635685 1.919556 2.480673 3.010681 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919313 5.584690 5.822191 4.936930 5.688738 37 H 8.706265 6.488313 6.815142 6.306693 7.009521 38 H 10.310797 8.253310 8.534865 8.253695 8.805588 39 H 9.002500 7.132164 6.871162 7.025581 7.144481 40 H 7.110879 4.981072 4.553572 4.566515 4.737025 41 H 4.528550 3.894212 2.722211 3.780572 3.654791 42 H 5.437343 6.153091 5.413544 6.115785 6.037553 43 H 4.438188 5.042314 4.676273 5.095198 5.453682 44 H 2.639860 1.086321 2.183123 2.664019 4.134653 45 H 3.272772 1.087361 2.157213 2.846156 4.212741 46 H 6.182672 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818014 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259294 6.735350 27 C 4.828304 7.188272 6.530941 10.535848 7.363991 28 C 6.071712 8.467168 7.875498 11.878830 8.740177 29 C 6.522821 8.911509 8.508115 12.900160 9.518455 30 C 5.828942 8.134685 7.910538 12.683250 9.047372 31 C 4.499867 6.781644 6.560178 11.427216 7.714892 32 H 7.058360 8.499366 7.730636 10.101945 8.036103 33 H 5.474571 7.183820 7.018301 11.441223 8.011357 34 H 2.471886 4.215845 3.205209 7.089147 3.804146 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032376 2.676903 4.580454 2.144324 41 H 4.848317 7.103298 6.269618 9.803109 6.921684 42 H 7.580030 9.971270 9.580134 13.922535 10.586928 43 H 6.474262 8.684001 8.601407 13.555836 9.809052 44 H 3.044830 4.662686 4.599765 9.536045 5.744244 45 H 2.631280 3.929391 3.454796 7.854744 4.314302 46 H 2.745179 4.782771 4.140803 8.473225 5.014662 47 H 2.699150 4.526642 4.395813 9.381819 5.560746 48 H 3.427842 5.713701 5.375104 10.150667 6.475185 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054217 9.000451 7.886266 6.675566 27 C 8.707200 9.619744 9.370684 8.140694 7.048272 28 C 10.084174 11.001248 10.734296 9.485974 8.414383 29 C 10.820557 11.834403 11.695287 10.506544 9.357647 30 C 10.279459 11.387151 11.408389 10.317625 9.086622 31 C 8.923404 10.050460 10.127070 9.085924 7.826819 32 H 8.962007 9.525629 9.241081 8.344313 7.703700 33 H 8.978482 10.028893 10.215409 9.381228 8.253456 34 H 5.150195 6.028443 5.845085 4.704524 3.519372 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910031 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287247 9.088106 8.706873 7.420463 6.425485 42 H 11.895139 12.900331 12.735463 11.527313 10.398111 43 H 10.990088 12.147999 12.254040 11.213260 9.952418 44 H 6.707659 7.877591 8.207117 7.446361 6.198506 45 H 5.309639 6.355456 6.568322 5.797365 4.631538 46 H 6.363203 7.338814 7.212734 6.061531 4.841835 47 H 6.749456 7.894716 8.044380 7.084370 5.783821 48 H 7.780931 8.868506 8.852834 7.736655 6.467107 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140939 5.140095 5.716516 6.264094 6.259499 33 H 3.391224 4.303544 4.732806 4.444678 3.555393 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235029 8.256942 9.529094 9.938333 9.113071 37 H 8.325911 9.154336 10.513648 11.135364 10.472041 38 H 10.034675 10.647031 12.029434 12.830509 12.335109 39 H 8.102656 8.174851 9.471864 10.586606 10.537719 40 H 5.847104 6.099534 7.447740 8.446292 8.271486 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196983 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668928 6.124806 5.451844 46 H 3.360046 3.611984 4.716920 5.485409 5.324401 47 H 3.996065 4.611342 5.522888 5.913113 5.448201 48 H 2.664159 3.039033 3.795497 4.215040 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720905 0.000000 33 H 2.930155 4.152623 0.000000 34 H 4.416303 5.385353 5.244203 0.000000 35 H 2.803854 7.005378 4.399698 3.489750 0.000000 36 H 7.763252 9.346569 8.018282 5.252163 5.199632 37 H 9.097926 9.409948 9.050678 5.697547 6.828509 38 H 10.983887 10.346209 10.833152 7.058334 8.936544 39 H 9.378728 8.349584 9.753900 4.965052 8.038297 40 H 7.068432 7.169748 7.725640 2.692908 5.585118 41 H 3.358287 5.065712 5.002557 3.154104 4.414042 42 H 3.376724 6.948046 5.218407 6.904251 5.946839 43 H 2.129348 6.938489 3.783365 6.532513 4.530010 44 H 2.971432 5.153166 2.542284 3.533470 2.451454 45 H 4.131067 4.681272 3.705982 2.394655 3.255366 46 H 4.353231 7.438344 6.390452 2.554061 3.054014 47 H 4.500981 8.580165 6.691440 3.838819 2.508829 48 H 3.199625 7.596596 5.773597 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264134 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303709 4.943407 4.291270 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845201 10.139096 7.350625 5.424774 42 H 10.993530 12.213382 13.901206 11.568678 9.467824 43 H 9.609603 11.098066 13.062260 11.487132 9.183539 44 H 5.522799 6.718536 8.684804 7.984328 5.778361 45 H 4.826125 5.501570 7.205787 6.319634 4.273383 46 H 5.800378 6.802815 8.359035 6.286924 3.970216 47 H 5.429794 6.937243 8.818642 7.498732 5.131870 48 H 6.718274 8.072713 9.857312 7.990376 5.624822 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245733 4.714974 0.000000 45 H 4.478129 7.181691 6.118547 1.767179 0.000000 46 H 3.372015 6.437117 6.187965 4.651478 4.331315 47 H 4.720722 6.816601 6.074782 4.767088 4.906082 48 H 3.316140 5.104182 4.705444 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973223378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574717234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000005 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3249. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3249. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3053 760. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000111 0.000005403 0.000002051 2 9 0.000002813 0.000004123 0.000001936 3 9 -0.000002529 -0.000002217 -0.000001183 4 8 -0.000000997 -0.000001267 -0.000000589 5 7 0.000004364 -0.000001303 0.000000236 6 7 0.000004328 -0.000003525 -0.000000791 7 7 0.000007188 -0.000002931 -0.000000168 8 7 -0.000001407 0.000001163 0.000000266 9 7 -0.000003526 -0.000007259 -0.000003184 10 6 0.000005985 -0.000004363 -0.000000933 11 6 0.000006219 -0.000000967 0.000000443 12 6 0.000003025 0.000000607 0.000000605 13 6 0.000000243 0.000000871 0.000000310 14 6 -0.000001039 0.000003055 0.000001003 15 6 -0.000003845 0.000003251 0.000000718 16 6 -0.000000926 0.000003050 0.000001001 17 6 -0.000000232 0.000003820 0.000001420 18 6 -0.000001108 0.000001567 0.000000494 19 6 -0.000003219 -0.000005689 -0.000002632 20 6 -0.000001613 -0.000000273 -0.000000341 21 6 -0.000000857 -0.000000124 -0.000000145 22 6 -0.000001362 -0.000001893 -0.000000898 23 6 -0.000002631 -0.000003889 -0.000001779 24 6 -0.000003354 -0.000004094 -0.000001982 25 6 -0.000002826 -0.000002306 -0.000001239 26 6 0.000000118 0.000000898 0.000000327 27 6 -0.000001214 -0.000000739 -0.000000387 28 6 -0.000001245 -0.000000587 -0.000000458 29 6 -0.000000003 0.000001073 0.000000425 30 6 0.000001355 0.000002673 0.000001270 31 6 0.000001509 0.000002497 0.000001134 32 1 0.000006277 -0.000006392 -0.000001575 33 1 0.000006556 0.000000880 0.000001184 34 1 -0.000001257 -0.000001136 -0.000000605 35 1 -0.000000083 0.000004556 0.000001721 36 1 0.000000079 0.000004565 0.000001737 37 1 0.000000087 0.000001425 0.000000544 38 1 -0.000000827 -0.000001735 -0.000000794 39 1 -0.000004285 -0.000005645 -0.000002700 40 1 -0.000003390 -0.000002446 -0.000001375 41 1 -0.000002131 -0.000002118 -0.000001068 42 1 -0.000000084 0.000001115 0.000000414 43 1 0.000002372 0.000004063 0.000001840 44 1 0.000003944 0.000002236 0.000001377 45 1 0.000002982 0.000000051 0.000000384 46 1 -0.000004810 0.000001719 0.000000012 47 1 -0.000004749 0.000004849 0.000001208 48 1 -0.000004004 0.000003389 0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007259 RMS 0.000002682 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 0.000000031 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -2.00D-11 DEPred=-3.06D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.03231610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 -0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24162 -0.00000 0.00000 0.00001 0.00001 1.24163 D6 -0.85336 0.00000 0.00000 0.00001 0.00001 -0.85335 D7 -2.93646 0.00000 0.00000 0.00001 0.00001 -2.93645 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 -0.00000 0.00000 -0.00000 -0.00000 -3.07208 D13 0.08193 -0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34927 -0.00000 0.00000 -0.00002 -0.00002 -1.34929 D15 2.79537 -0.00000 0.00000 -0.00003 -0.00003 2.79534 D16 0.74828 -0.00000 0.00000 -0.00003 -0.00003 0.74825 D17 1.70619 -0.00000 0.00000 -0.00003 -0.00003 1.70617 D18 -0.43236 -0.00000 0.00000 -0.00003 -0.00003 -0.43238 D19 -2.47945 -0.00000 0.00000 -0.00003 -0.00003 -2.47947 D20 -0.00284 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D21 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D26 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D27 -3.13873 -0.00000 0.00000 -0.00001 -0.00001 -3.13873 D28 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D29 -3.13852 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0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.396861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902436 8.102888 6.706428 2 9 0 -1.699285 11.030187 3.033307 3 9 0 2.320445 9.171561 -0.074980 4 8 0 1.177587 8.315616 4.491151 5 7 0 1.079825 11.286295 4.981163 6 7 0 2.364987 11.070297 5.328402 7 7 0 2.159984 13.023990 4.212445 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576363 4.014577 12.029171 10 6 0 2.968588 12.139612 4.846989 11 6 0 0.978609 12.447410 4.314593 12 6 0 0.046875 10.313651 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261709 7.089064 3.486862 16 6 0 -1.427503 7.895023 5.824002 17 6 0 -2.170438 7.374856 8.072038 18 6 0 -0.877056 7.027933 7.795432 19 6 0 2.820368 4.524935 11.313510 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208772 6.272152 10.078872 22 6 0 0.686829 5.661142 10.934426 23 6 0 1.889665 5.153219 10.432860 24 6 0 2.180746 5.263802 9.070529 25 6 0 1.275244 5.874550 8.223243 26 6 0 0.192236 9.629928 2.811445 27 6 0 1.221025 9.172606 1.994435 28 6 0 1.316981 9.629083 0.693065 29 6 0 0.422669 10.534030 0.153052 30 6 0 -0.605856 11.000342 0.960007 31 6 0 -0.699053 10.542215 2.258819 32 1 0 4.029058 12.289115 4.964843 33 1 0 0.039482 12.822851 3.943723 34 1 0 0.993770 7.855478 5.327944 35 1 0 -2.085065 8.974367 4.124944 36 1 0 -2.727312 7.232104 8.981715 37 1 0 -1.126473 6.675078 10.482844 38 1 0 0.465411 5.580131 11.988534 39 1 0 3.109655 4.870338 8.684119 40 1 0 1.494063 5.954969 7.169058 41 1 0 1.937972 8.466348 2.381136 42 1 0 0.532957 10.865627 -0.868451 43 1 0 -1.330836 11.713238 0.596388 44 1 0 -0.907605 10.831389 5.208778 45 1 0 0.198753 9.920694 6.242959 46 1 0 -0.410906 6.452189 3.721440 47 1 0 -2.176930 6.517084 3.627401 48 1 0 -1.196967 7.386877 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848553 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647504 4.215518 4.784174 0.000000 5 N 5.382288 3.403408 5.619236 3.012408 0.000000 6 N 6.200824 4.667695 5.727454 3.114350 1.348655 7 N 7.487676 4.501064 5.766193 4.817839 2.185693 8 N 2.551119 5.225416 7.391477 2.794644 4.523123 9 N 9.328490 12.568883 13.216742 9.004155 10.430005 10 C 7.363530 5.129259 5.784047 4.237600 2.076915 11 C 6.297480 3.289579 5.639155 4.140349 1.342665 12 C 3.966709 2.904189 5.893055 2.414998 1.442322 13 C 3.993439 2.856275 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789368 2.437289 3.822758 15 C 3.753056 3.991194 5.464004 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300907 17 C 1.711941 6.242774 9.474707 4.991698 5.951224 18 C 2.538429 6.274705 8.761423 4.098531 5.466547 19 C 8.171747 11.458941 12.310108 7.975749 9.425715 20 C 3.975516 7.546842 9.489555 4.772253 6.241996 21 C 4.688369 8.631368 10.858371 6.109039 7.265587 22 C 6.059778 9.846210 11.670422 6.985905 8.199886 23 C 6.749153 10.108050 11.258212 6.768435 8.245693 24 C 6.283957 9.206187 9.946377 5.593800 7.362429 25 C 4.971843 7.897078 8.990174 4.460589 6.311597 26 C 5.203819 2.363852 3.615359 2.349413 2.870372 27 C 6.352173 3.613594 2.343332 2.640059 3.661715 28 C 7.502885 4.066654 1.343935 4.021204 4.603300 29 C 7.740382 3.611749 2.347312 4.930554 4.930356 30 C 6.833072 2.344152 3.602620 4.780941 4.369552 31 C 5.530501 1.355880 4.054957 3.669173 3.336049 32 H 8.282706 6.174920 6.167522 4.913651 3.115106 33 H 6.210110 2.658159 5.889371 4.680825 2.125935 34 H 4.140272 4.753596 5.716968 0.972490 3.449371 35 H 2.844580 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132029 10.548226 6.048752 6.850925 37 H 4.410669 8.648161 11.383379 6.625741 7.509965 38 H 6.753321 10.704443 12.722731 8.012542 9.057652 39 H 7.106749 9.643719 9.790055 5.760539 7.680924 40 H 4.914955 7.284212 7.969031 3.583852 5.777674 41 H 6.501523 4.497581 2.583818 2.247903 3.930478 42 H 8.764328 4.498188 2.587387 5.970213 5.890162 43 H 7.268916 2.557516 4.499190 5.745015 5.021934 44 H 3.696894 2.323565 6.410416 3.345464 2.051494 45 H 3.624444 3.890422 6.706648 2.569673 2.057495 46 H 4.224059 4.805362 5.409997 2.566734 5.213229 47 H 3.538579 4.577028 6.401581 3.903020 5.931652 48 H 4.648404 3.725025 4.678875 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687458 0.000000 9 N 9.805658 12.011530 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861369 0.000000 11 C 2.201429 1.318532 5.760405 11.720738 2.082834 12 C 2.440057 3.587216 3.289161 9.910667 3.467768 13 C 3.199085 4.419368 2.954256 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008401 5.715316 15 C 5.691609 6.888963 3.133183 10.287393 6.727064 16 C 4.971013 6.463241 1.301480 8.865701 6.188434 17 C 6.461725 8.097019 2.300805 7.744424 7.714494 18 C 5.739145 7.616699 1.376340 6.843815 7.043547 19 C 8.880915 11.094827 6.465148 1.159381 9.991055 20 C 6.218560 8.288061 2.455724 5.377841 7.513913 21 C 7.225884 9.252745 3.729502 4.819498 8.479110 22 C 7.968857 10.078033 4.867716 3.501293 9.177903 23 C 7.828999 10.035720 5.070848 2.586439 9.009757 24 C 6.910343 9.155432 4.228681 3.501696 8.107759 25 C 6.046770 8.245227 2.849258 4.820761 7.315567 26 C 3.623614 4.165872 4.410382 11.311541 4.260291 27 C 4.003151 4.542507 5.168119 11.526006 4.471483 28 C 4.966061 4.962065 6.510769 12.850478 5.126952 29 C 5.553776 5.069205 7.179010 13.910113 5.576077 30 C 5.283340 4.724763 6.658581 13.741116 5.402149 31 C 4.369160 4.260277 5.336465 12.503960 4.764650 32 H 2.094474 2.144663 6.881635 10.889336 1.077422 33 H 3.224400 2.146904 6.089153 12.468748 3.140440 34 H 3.495039 5.414601 1.963202 8.144247 4.741838 35 H 5.064010 5.867499 3.314919 10.914582 6.006624 36 H 7.349145 8.954191 3.340512 7.705569 8.580377 37 H 7.620795 9.509332 4.075695 5.620148 8.854012 38 H 8.837855 10.897256 5.825662 3.482906 10.014708 39 H 7.089066 9.347715 4.861877 3.484181 8.221059 40 H 5.505734 7.691299 2.492031 5.632210 6.768755 41 H 3.955916 4.916817 4.920312 10.751147 4.542628 42 H 6.465231 5.755107 8.247495 14.918038 6.342049 43 H 6.038579 5.194205 7.413559 14.630739 6.060895 44 H 3.283481 3.900036 3.763852 10.634503 4.106971 45 H 2.617360 4.195219 2.695286 8.931445 3.813701 46 H 5.622707 7.073835 2.924807 9.531981 6.710784 47 H 6.652380 7.841615 3.442804 10.485832 7.718586 48 H 5.881080 6.795665 4.132934 11.228234 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054480 4.644400 4.772415 3.903911 4.683087 18 C 6.703018 4.263465 4.238714 3.656581 4.326138 19 C 10.730449 8.836438 8.881915 8.881634 9.192091 20 C 7.544264 5.242707 5.250235 4.912800 5.438260 21 C 8.530568 6.309411 6.508918 6.131032 6.725372 22 C 9.484764 7.380777 7.568026 7.321330 7.829558 23 C 9.563913 7.548924 7.585639 7.508452 7.869278 24 C 8.698751 6.687548 6.542282 6.558380 6.808775 25 C 7.652975 5.487359 5.288076 5.200206 5.508583 26 C 3.288775 2.527655 1.516856 2.516161 3.004353 27 C 4.020726 3.635618 2.525752 3.555135 3.568256 28 C 4.601405 4.770870 3.793463 4.696252 4.572378 29 C 4.613948 5.106093 4.334196 5.072473 5.081260 30 C 3.982184 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636150 7.564203 33 H 1.077247 2.824506 3.701118 4.708872 5.897299 34 H 4.702440 2.635691 1.919558 2.480671 3.010675 35 H 4.635094 2.753793 2.157521 1.089632 2.153933 36 H 7.919299 5.584670 5.822182 4.936931 5.688749 37 H 8.706234 6.488286 6.815123 6.306689 7.009525 38 H 10.310784 8.253302 8.534854 8.253691 8.805581 39 H 9.002562 7.132223 6.871187 7.025578 7.144442 40 H 7.110939 4.981134 4.553601 4.566512 4.736985 41 H 4.528520 3.894212 2.722211 3.780572 3.654791 42 H 5.437333 6.153093 5.413544 6.115783 6.037550 43 H 4.438198 5.042316 4.676273 5.095197 5.453678 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182658 4.174695 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192044 5.723101 10.259295 6.735349 27 C 4.828302 7.188267 6.530936 10.535839 7.363985 28 C 6.071711 8.467164 7.875493 11.878820 8.740170 29 C 6.522819 8.911505 8.508112 12.900156 9.518452 30 C 5.828941 8.134681 7.910538 12.683254 9.047373 31 C 4.499866 6.781640 6.560178 11.427223 7.714895 32 H 7.058347 8.499314 7.730602 10.101930 8.036073 33 H 5.474576 7.183827 7.018317 11.441263 8.011381 34 H 2.471882 4.215835 3.205202 7.089146 3.804141 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803095 6.921673 42 H 7.580028 9.971267 9.580130 13.922529 10.586924 43 H 6.474262 8.683998 8.601408 13.555844 9.809055 44 H 3.044839 4.662684 4.599781 9.536084 5.744270 45 H 2.631269 3.929362 3.454794 7.854780 4.314317 46 H 2.745178 4.782778 4.140795 8.473191 5.014644 47 H 2.699151 4.526656 4.395807 9.381787 5.560730 48 H 3.427843 5.713708 5.375099 10.150641 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000452 7.886276 6.675577 27 C 8.707185 9.619729 9.370676 8.140695 7.048274 28 C 10.084160 11.001233 10.734287 9.485972 8.414383 29 C 10.820547 11.834392 11.695283 10.506547 9.357650 30 C 10.279453 11.387147 11.408392 10.317635 9.086632 31 C 8.923399 10.050458 10.127077 9.085938 7.826832 32 H 8.961938 9.525567 9.241061 8.344335 7.703720 33 H 8.978493 10.028911 10.215445 9.381277 8.253501 34 H 5.150180 6.028430 5.845083 4.704534 3.519384 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287228 9.088086 8.706859 7.420459 6.425483 42 H 11.895128 12.900320 12.735458 11.527314 10.398113 43 H 10.990084 12.147999 12.254046 11.213273 9.952429 44 H 6.707669 7.877608 8.207153 7.446412 6.198555 45 H 5.309629 6.355459 6.568353 5.797421 4.631591 46 H 6.363192 7.338797 7.212704 6.061491 4.841797 47 H 6.749454 7.894705 8.044351 7.084327 5.783781 48 H 7.780924 8.868494 8.852811 7.736625 6.467079 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140972 5.140136 5.716574 6.264160 6.259559 33 H 3.391186 4.303493 4.732751 4.444629 3.555357 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235023 8.256936 9.529089 9.938329 9.113067 37 H 8.325893 9.154315 10.513628 11.135347 10.472028 38 H 10.034662 10.647011 12.029414 12.830494 12.335101 39 H 8.102674 8.174858 9.471868 10.586614 10.537736 40 H 5.847125 6.099546 7.447749 8.446303 8.271503 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360044 3.611982 4.716917 5.485405 5.324398 47 H 3.996064 4.611341 5.522886 5.913109 5.448198 48 H 2.664159 3.039033 3.795494 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720950 0.000000 33 H 2.930126 4.152623 0.000000 34 H 4.416303 5.385345 5.244189 0.000000 35 H 2.803854 7.005389 4.399701 3.489749 0.000000 36 H 7.763247 9.346505 8.018289 5.252151 5.199634 37 H 9.097913 9.409848 9.050672 5.697523 6.828508 38 H 10.983880 10.346124 10.833162 7.058317 8.936544 39 H 9.378749 8.349644 9.753962 4.965072 8.038299 40 H 7.068454 7.169810 7.725697 2.692941 5.585119 41 H 3.358287 5.065741 5.002506 3.154101 4.414042 42 H 3.376724 6.948119 5.218358 6.904249 5.946839 43 H 2.129348 6.938552 3.783341 6.532513 4.530009 44 H 2.971427 5.153165 2.542294 3.533479 2.451457 45 H 4.131067 4.681264 3.705991 2.394665 3.255357 46 H 4.353229 7.438349 6.390430 2.554054 3.054014 47 H 4.500979 8.580173 6.691430 3.838813 2.508830 48 H 3.199622 7.596618 5.773573 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845176 10.139072 7.350627 5.424783 42 H 10.993526 12.213366 13.901191 11.568684 9.467832 43 H 9.609600 11.098055 13.062255 11.487151 9.183557 44 H 5.522793 6.718526 8.684813 7.984391 5.778424 45 H 4.826091 5.501534 7.205778 6.319708 4.273460 46 H 5.800387 6.802815 8.359023 6.286874 3.970164 47 H 5.429812 6.937256 8.818639 7.498677 5.131813 48 H 6.718284 8.072714 9.857303 7.990338 5.624786 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714969 0.000000 45 H 4.478133 7.181695 6.118547 1.767180 0.000000 46 H 3.372014 6.437113 6.187961 4.651481 4.331312 47 H 4.720722 6.816597 6.074778 4.767092 4.906075 48 H 3.316141 5.104178 4.705439 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971860892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573354795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000011 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2003 991. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000089 0.000005415 0.000002054 2 9 0.000002801 0.000004161 0.000001903 3 9 -0.000002525 -0.000002217 -0.000001188 4 8 -0.000001059 -0.000001251 -0.000000637 5 7 0.000004766 -0.000001091 -0.000000024 6 7 0.000004397 -0.000003530 -0.000000679 7 7 0.000006995 -0.000002898 -0.000000194 8 7 -0.000001420 0.000001229 0.000000249 9 7 -0.000003609 -0.000007203 -0.000003220 10 6 0.000005974 -0.000004654 -0.000000916 11 6 0.000006027 -0.000000796 0.000000624 12 6 0.000002998 0.000000505 0.000000601 13 6 0.000000286 0.000000661 0.000000289 14 6 -0.000001114 0.000003041 0.000001034 15 6 -0.000003827 0.000003293 0.000000745 16 6 -0.000000797 0.000002983 0.000001031 17 6 -0.000000347 0.000003775 0.000001368 18 6 -0.000001044 0.000001617 0.000000462 19 6 -0.000003045 -0.000005776 -0.000002539 20 6 -0.000001582 -0.000000301 -0.000000301 21 6 -0.000000917 -0.000000107 -0.000000174 22 6 -0.000001418 -0.000001891 -0.000000905 23 6 -0.000002635 -0.000003891 -0.000001850 24 6 -0.000003303 -0.000004089 -0.000001976 25 6 -0.000002830 -0.000002282 -0.000001246 26 6 0.000000226 0.000000864 0.000000360 27 6 -0.000001152 -0.000000755 -0.000000450 28 6 -0.000001216 -0.000000665 -0.000000295 29 6 0.000000003 0.000001099 0.000000365 30 6 0.000001358 0.000002724 0.000001167 31 6 0.000001372 0.000002586 0.000001216 32 1 0.000006322 -0.000006378 -0.000001600 33 1 0.000006561 0.000000857 0.000001200 34 1 -0.000001258 -0.000001127 -0.000000573 35 1 -0.000000104 0.000004570 0.000001719 36 1 0.000000063 0.000004582 0.000001740 37 1 0.000000090 0.000001387 0.000000543 38 1 -0.000000843 -0.000001753 -0.000000750 39 1 -0.000004285 -0.000005622 -0.000002694 40 1 -0.000003376 -0.000002429 -0.000001364 41 1 -0.000002164 -0.000002100 -0.000001105 42 1 -0.000000097 0.000001126 0.000000402 43 1 0.000002381 0.000004058 0.000001849 44 1 0.000003855 0.000002239 0.000001345 45 1 0.000002976 0.000000085 0.000000444 46 1 -0.000004801 0.000001711 0.000000018 47 1 -0.000004756 0.000004837 0.000001200 48 1 -0.000004019 0.000003402 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007203 RMS 0.000002681 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 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= 4.87D-11 DEPred=-1.40D-11 R=-3.48D+00 Trust test=-3.48D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.18443329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -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 0.000165 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.479767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902449 8.102856 6.706415 2 9 0 -1.699267 11.030202 3.033328 3 9 0 2.320428 9.171559 -0.074993 4 8 0 1.177583 8.315589 4.491136 5 7 0 1.079844 11.286278 4.981156 6 7 0 2.365017 11.070265 5.328345 7 7 0 2.159984 13.023988 4.212445 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576367 4.014623 12.029198 10 6 0 2.968606 12.139589 4.846936 11 6 0 0.978610 12.447412 4.314621 12 6 0 0.046897 10.313634 5.240531 13 6 0 0.063550 9.133598 4.239014 14 6 0 -1.257827 8.318817 4.395545 15 6 0 -1.261729 7.089070 3.486854 16 6 0 -1.427505 7.895017 5.824000 17 6 0 -2.170452 7.374826 8.072026 18 6 0 -0.877063 7.027923 7.795429 19 6 0 2.820371 4.524970 11.313531 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208797 6.272120 10.078868 22 6 0 0.686805 5.661122 10.934428 23 6 0 1.889665 5.153242 10.432874 24 6 0 2.180767 5.263855 9.070550 25 6 0 1.275262 5.874591 8.223259 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221018 9.172600 1.994427 28 6 0 1.316972 9.629086 0.693061 29 6 0 0.422668 10.534047 0.153059 30 6 0 -0.605849 11.000363 0.960023 31 6 0 -0.699045 10.542226 2.258831 32 1 0 4.029081 12.289083 4.964756 33 1 0 0.039472 12.822867 3.943794 34 1 0 0.993770 7.855458 5.327933 35 1 0 -2.085063 8.974377 4.124950 36 1 0 -2.727331 7.232063 8.981698 37 1 0 -1.126518 6.675012 10.482830 38 1 0 0.465371 5.580086 11.988530 39 1 0 3.109694 4.870425 8.684150 40 1 0 1.494099 5.955033 7.169079 41 1 0 1.937960 8.466330 2.381119 42 1 0 0.532954 10.865652 -0.868442 43 1 0 -1.330823 11.713270 0.596413 44 1 0 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6.242777 9.474712 4.991707 5.951249 18 C 2.538429 6.274700 8.761430 4.098537 5.466554 19 C 8.171747 11.458924 12.310127 7.975752 9.425694 20 C 3.975516 7.546832 9.489567 4.772258 6.241993 21 C 4.688367 8.631365 10.858389 6.109056 7.265607 22 C 6.059777 9.846204 11.670443 6.985919 8.199897 23 C 6.749154 10.108035 11.258228 6.768438 8.245676 24 C 6.283959 9.206164 9.946387 5.593790 7.362388 25 C 4.971846 7.897058 8.990181 4.460577 6.311559 26 C 5.203827 2.363852 3.615359 2.349414 2.870365 27 C 6.352177 3.613594 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603290 29 C 7.740385 3.611749 2.347312 4.930554 4.930340 30 C 6.833077 2.344152 3.602621 4.780941 4.369533 31 C 5.530508 1.355880 4.054957 3.669173 3.336032 32 H 8.282752 6.174882 6.167457 4.913655 3.115106 33 H 6.210111 2.658159 5.889436 4.680859 2.125936 34 H 4.140283 4.753594 5.716971 0.972490 3.449376 35 H 2.844579 2.359426 6.089890 3.348574 4.011809 36 H 2.442511 7.132032 10.548231 6.048763 6.850955 37 H 4.410667 8.648167 11.383401 6.625766 7.510009 38 H 6.753319 10.704441 12.722756 8.012561 9.057676 39 H 7.106751 9.643690 9.790061 5.760519 7.680862 40 H 4.914960 7.284185 7.969030 3.583823 5.777611 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890145 43 H 7.268922 2.557516 4.499190 5.745015 5.021913 44 H 3.696911 2.323570 6.410422 3.345464 2.051493 45 H 3.624488 3.890425 6.706642 2.569671 2.057496 46 H 4.224043 4.805364 5.410002 2.566731 5.213233 47 H 3.538551 4.577029 6.401584 3.903017 5.931652 48 H 4.648388 3.725027 4.678877 3.271169 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849095 6.687454 0.000000 9 N 9.805656 12.011512 7.606904 0.000000 10 C 1.318912 1.355953 6.150980 10.861369 0.000000 11 C 2.201430 1.318532 5.760395 11.720707 2.082834 12 C 2.440058 3.587216 3.289145 9.910635 3.467768 13 C 3.199073 4.419375 2.954251 9.961464 4.224322 14 C 4.643876 5.818384 2.463370 10.008406 5.715312 15 C 5.691598 6.888966 3.133196 10.287422 6.727057 16 C 4.971026 6.463245 1.301480 8.865703 6.188444 17 C 6.461775 8.097041 2.300805 7.744424 7.714538 18 C 5.739174 7.616707 1.376340 6.843816 7.043572 19 C 8.880917 11.094811 6.465149 1.159381 9.991059 20 C 6.218582 8.288063 2.455724 5.377842 7.513932 21 C 7.225938 9.252770 3.729504 4.819497 8.479162 22 C 7.968901 10.078050 4.867718 3.501293 9.177947 23 C 7.829007 10.035709 5.070850 2.586439 9.009765 24 C 6.910315 9.155396 4.228682 3.501697 8.107732 25 C 6.046745 8.245195 2.849258 4.820762 7.315543 26 C 3.623579 4.165872 4.410380 11.311539 4.260264 27 C 4.003109 4.542517 5.168122 11.526015 4.471454 28 C 4.966010 4.962066 6.510773 12.850490 5.126909 29 C 5.553723 5.069191 7.179012 13.910118 5.576025 30 C 5.283291 4.724737 6.658579 13.741111 5.402098 31 C 4.369120 4.260258 5.336461 12.503952 4.764611 32 H 2.094475 2.144663 6.881646 10.889352 1.077422 33 H 3.224400 2.146904 6.089136 12.468704 3.140440 34 H 3.495040 5.414616 1.963203 8.144248 4.741847 35 H 5.064002 5.867489 3.314918 10.914581 6.006613 36 H 7.349204 8.954219 3.340512 7.705569 8.580430 37 H 7.620878 9.509381 4.075698 5.620147 8.854092 38 H 8.837918 10.897288 5.825664 3.482905 10.014771 39 H 7.089005 9.347657 4.861877 3.484182 8.221002 40 H 5.505670 7.691242 2.492031 5.632210 6.768696 41 H 3.955882 4.916838 4.920318 10.751163 4.542611 42 H 6.465175 5.755090 8.247497 14.918045 6.341992 43 H 6.038532 5.194170 7.413556 14.630730 6.060840 44 H 3.283484 3.900032 3.763826 10.634459 4.106971 45 H 2.617371 4.195218 2.695271 8.931405 3.813708 46 H 5.622699 7.073847 2.924825 9.532017 6.710784 47 H 6.652373 7.841616 3.442821 10.485868 7.718580 48 H 5.881059 6.795666 4.132945 11.228263 6.762001 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438664 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866527 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054489 4.644415 4.772423 3.903910 4.683079 18 C 6.703015 4.263461 4.238715 3.656583 4.326144 19 C 10.730420 8.836408 8.881909 8.881639 9.192117 20 C 7.544252 5.242692 5.250233 4.912802 5.438274 21 C 8.530575 6.309414 6.508926 6.131035 6.725378 22 C 9.484762 7.380772 7.568031 7.321333 7.829570 23 C 9.563888 7.548898 7.585634 7.508456 7.869302 24 C 8.698708 6.687504 6.542267 6.558383 6.808806 25 C 7.652935 5.487316 5.288060 5.200209 5.508612 26 C 3.288791 2.527654 1.516856 2.516161 3.004354 27 C 4.020753 3.635617 2.525752 3.555135 3.568258 28 C 4.601429 4.770868 3.793463 4.696253 4.572381 29 C 4.613961 5.106091 4.334196 5.072474 5.081264 30 C 3.982184 4.384111 3.832060 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119494 6.636145 7.564192 33 H 1.077247 2.824507 3.701140 4.708878 5.897317 34 H 4.702454 2.635685 1.919556 2.480674 3.010681 35 H 4.635087 2.753794 2.157521 1.089632 2.153933 36 H 7.919310 5.584689 5.822191 4.936930 5.688739 37 H 8.706260 6.488310 6.815141 6.306693 7.009522 38 H 10.310793 8.253307 8.534864 8.253695 8.805589 39 H 9.002502 7.132164 6.871163 7.025581 7.144482 40 H 7.110882 4.981073 4.553573 4.566515 4.737025 41 H 4.528553 3.894212 2.722211 3.780572 3.654792 42 H 5.437345 6.153091 5.413544 6.115785 6.037554 43 H 4.438188 5.042314 4.676272 5.095198 5.453682 44 H 2.639859 1.086321 2.183122 2.664019 4.134653 45 H 3.272771 1.087361 2.157213 2.846157 4.212742 46 H 6.182674 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818015 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259294 6.735350 27 C 4.828304 7.188273 6.530942 10.535848 7.363991 28 C 6.071713 8.467169 7.875498 11.878830 8.740177 29 C 6.522821 8.911509 8.508115 12.900160 9.518455 30 C 5.828942 8.134684 7.910538 12.683250 9.047372 31 C 4.499867 6.781644 6.560177 11.427215 7.714891 32 H 7.058361 8.499368 7.730638 10.101949 8.036106 33 H 5.474569 7.183817 7.018298 11.441221 8.011355 34 H 2.471887 4.215845 3.205209 7.089147 3.804146 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848318 7.103298 6.269618 9.803110 6.921684 42 H 7.580030 9.971270 9.580134 13.922535 10.586928 43 H 6.474262 8.684000 8.601407 13.555836 9.809051 44 H 3.044829 4.662684 4.599763 9.536042 5.744242 45 H 2.631280 3.929391 3.454795 7.854742 4.314300 46 H 2.745179 4.782771 4.140804 8.473225 5.014663 47 H 2.699150 4.526643 4.395814 9.381821 5.560747 48 H 3.427842 5.713701 5.375105 10.150668 6.475185 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000451 7.886267 6.675567 27 C 8.707200 9.619744 9.370684 8.140695 7.048272 28 C 10.084174 11.001248 10.734297 9.485975 8.414384 29 C 10.820557 11.834402 11.695287 10.506545 9.357647 30 C 10.279458 11.387150 11.408388 10.317625 9.086622 31 C 8.923403 10.050459 10.127070 9.085925 7.826819 32 H 8.962008 9.525631 9.241085 8.344318 7.703704 33 H 8.978478 10.028888 10.215407 9.381228 8.253456 34 H 5.150195 6.028442 5.845085 4.704524 3.519372 35 H 6.802330 8.064111 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287247 9.088106 8.706874 7.420464 6.425486 42 H 11.895138 12.900330 12.735464 11.527314 10.398112 43 H 10.990086 12.147998 12.254039 11.213260 9.952418 44 H 6.707656 7.877587 8.207114 7.446360 6.198505 45 H 5.309636 6.355453 6.568320 5.797364 4.631537 46 H 6.363203 7.338815 7.212735 6.061531 4.841835 47 H 6.749458 7.894718 8.044381 7.084371 5.783822 48 H 7.780932 8.868506 8.852835 7.736656 6.467107 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140937 5.140092 5.716511 6.264088 6.259494 33 H 3.391228 4.303549 4.732812 4.444683 3.555397 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235029 8.256943 9.529094 9.938333 9.113070 37 H 8.325909 9.154335 10.513648 11.135363 10.472040 38 H 10.034674 10.647030 12.029433 12.830508 12.335108 39 H 8.102657 8.174852 9.471865 10.586607 10.537720 40 H 5.847105 6.099535 7.447742 8.446293 8.271488 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175523 5.236267 4.262829 45 H 3.443815 4.433350 5.668927 6.124806 5.451844 46 H 3.360046 3.611985 4.716921 5.485410 5.324402 47 H 3.996065 4.611343 5.522889 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215041 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720901 0.000000 33 H 2.930159 4.152623 0.000000 34 H 4.416303 5.385354 5.244205 0.000000 35 H 2.803854 7.005377 4.399698 3.489751 0.000000 36 H 7.763251 9.346571 8.018278 5.252163 5.199632 37 H 9.097925 9.409949 9.050672 5.697547 6.828508 38 H 10.983885 10.346210 10.833146 7.058334 8.936543 39 H 9.378729 8.349590 9.753901 4.965053 8.038298 40 H 7.068433 7.169753 7.725642 2.692909 5.585119 41 H 3.358287 5.065709 5.002562 3.154104 4.414042 42 H 3.376724 6.948040 5.218413 6.904251 5.946839 43 H 2.129348 6.938483 3.783368 6.532513 4.530010 44 H 2.971432 5.153166 2.542283 3.533470 2.451454 45 H 4.131067 4.681273 3.705981 2.394655 3.255367 46 H 4.353232 7.438344 6.390454 2.554062 3.054014 47 H 4.500981 8.580165 6.691440 3.838820 2.508829 48 H 3.199626 7.596594 5.773600 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264135 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845200 10.139096 7.350626 5.424775 42 H 10.993530 12.213381 13.901205 11.568680 9.467825 43 H 9.609603 11.098064 13.062258 11.487133 9.183540 44 H 5.522797 6.718532 8.684800 7.984327 5.778361 45 H 4.826125 5.501567 7.205784 6.319633 4.273383 46 H 5.800378 6.802816 8.359036 6.286924 3.970216 47 H 5.429794 6.937245 8.818644 7.498732 5.131870 48 H 6.718275 8.072713 9.857312 7.990377 5.624822 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245734 4.714975 0.000000 45 H 4.478129 7.181691 6.118547 1.767179 0.000000 46 H 3.372016 6.437118 6.187965 4.651477 4.331315 47 H 4.720723 6.816601 6.074782 4.767087 4.906083 48 H 3.316140 5.104183 4.705445 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973538680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575032534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2726 373. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000082 0.000005407 0.000002061 2 9 0.000002792 0.000004123 0.000001967 3 9 -0.000002558 -0.000002207 -0.000001154 4 8 -0.000000955 -0.000001280 -0.000000592 5 7 0.000004310 -0.000001351 0.000000320 6 7 0.000004375 -0.000003544 -0.000000845 7 7 0.000007253 -0.000002957 -0.000000175 8 7 -0.000001398 0.000001146 0.000000285 9 7 -0.000003522 -0.000007259 -0.000003193 10 6 0.000005932 -0.000004293 -0.000000897 11 6 0.000006237 -0.000000959 0.000000360 12 6 0.000003002 0.000000621 0.000000612 13 6 0.000000231 0.000000884 0.000000373 14 6 -0.000001018 0.000003054 0.000000987 15 6 -0.000003845 0.000003236 0.000000710 16 6 -0.000000923 0.000003050 0.000001034 17 6 -0.000000200 0.000003828 0.000001429 18 6 -0.000001121 0.000001564 0.000000465 19 6 -0.000003215 -0.000005703 -0.000002605 20 6 -0.000001614 -0.000000271 -0.000000353 21 6 -0.000000853 -0.000000123 -0.000000149 22 6 -0.000001381 -0.000001881 -0.000000888 23 6 -0.000002627 -0.000003882 -0.000001790 24 6 -0.000003368 -0.000004085 -0.000002013 25 6 -0.000002825 -0.000002311 -0.000001233 26 6 0.000000134 0.000000868 0.000000353 27 6 -0.000001170 -0.000000757 -0.000000434 28 6 -0.000001259 -0.000000563 -0.000000505 29 6 0.000000017 0.000001046 0.000000452 30 6 0.000001378 0.000002669 0.000001232 31 6 0.000001473 0.000002539 0.000001101 32 1 0.000006264 -0.000006398 -0.000001570 33 1 0.000006548 0.000000891 0.000001177 34 1 -0.000001273 -0.000001128 -0.000000616 35 1 -0.000000091 0.000004570 0.000001711 36 1 0.000000078 0.000004565 0.000001735 37 1 0.000000088 0.000001427 0.000000545 38 1 -0.000000825 -0.000001736 -0.000000791 39 1 -0.000004282 -0.000005649 -0.000002698 40 1 -0.000003390 -0.000002450 -0.000001369 41 1 -0.000002131 -0.000002118 -0.000001056 42 1 -0.000000086 0.000001111 0.000000428 43 1 0.000002369 0.000004062 0.000001846 44 1 0.000003946 0.000002245 0.000001381 45 1 0.000002982 0.000000031 0.000000381 46 1 -0.000004809 0.000001724 0.000000013 47 1 -0.000004748 0.000004855 0.000001213 48 1 -0.000004002 0.000003390 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007259 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000040 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= -5.00D-12 DEPred=-1.48D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.65091234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.539068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902432 8.102898 6.706432 2 9 0 -1.699290 11.030182 3.033300 3 9 0 2.320450 9.171561 -0.074975 4 8 0 1.177588 8.315624 4.491156 5 7 0 1.079819 11.286300 4.981165 6 7 0 2.364977 11.070308 5.328420 7 7 0 2.159984 13.023991 4.212445 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576362 4.014562 12.029162 10 6 0 2.968581 12.139620 4.847005 11 6 0 0.978609 12.447410 4.314584 12 6 0 0.046868 10.313657 5.240525 13 6 0 0.063545 9.133614 4.239018 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261703 7.089063 3.486864 16 6 0 -1.427502 7.895025 5.824003 17 6 0 -2.170433 7.374866 8.072042 18 6 0 -0.877054 7.027937 7.795433 19 6 0 2.820367 4.524923 11.313503 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208764 6.272162 10.078874 22 6 0 0.686836 5.661148 10.934426 23 6 0 1.889665 5.153212 10.432855 24 6 0 2.180739 5.263785 9.070522 25 6 0 1.275238 5.874537 8.223238 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221027 9.172608 1.994438 28 6 0 1.316984 9.629082 0.693067 29 6 0 0.422670 10.534024 0.153050 30 6 0 -0.605858 11.000335 0.960002 31 6 0 -0.699056 10.542211 2.258815 32 1 0 4.029050 12.289126 4.964871 33 1 0 0.039485 12.822846 3.943701 34 1 0 0.993770 7.855485 5.327948 35 1 0 -2.085065 8.974364 4.124942 36 1 0 -2.727306 7.232117 8.981721 37 1 0 -1.126459 6.675098 10.482848 38 1 0 0.465424 5.580144 11.988536 39 1 0 3.109643 4.870311 8.684109 40 1 0 1.494052 5.954949 7.169052 41 1 0 1.937976 8.466353 2.381142 42 1 0 0.532958 10.865619 -0.868454 43 1 0 -1.330840 11.713228 0.596380 44 1 0 -0.907613 10.831394 5.208771 45 1 0 0.198741 9.920702 6.242959 46 1 0 -0.410899 6.452191 3.721445 47 1 0 -2.176922 6.517080 3.627403 48 1 0 -1.196961 7.386874 2.441883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647501 4.215518 4.784174 0.000000 5 N 5.382279 3.403413 5.619238 3.012404 0.000000 6 N 6.200810 4.667704 5.727469 3.114351 1.348655 7 N 7.487669 4.501072 5.766190 4.817831 2.185693 8 N 2.551119 5.225419 7.391475 2.794644 4.523126 9 N 9.328490 12.568889 13.216736 9.004154 10.430013 10 C 7.363518 5.129269 5.784059 4.237597 2.076915 11 C 6.297475 3.289585 5.639145 4.140340 1.342665 12 C 3.966700 2.904189 5.893055 2.414998 1.442322 13 C 3.993435 2.856276 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437290 3.822759 15 C 3.753061 3.991193 5.464003 2.909158 5.033137 16 C 1.731274 4.206080 7.104551 2.956329 4.300905 17 C 1.711941 6.242774 9.474705 4.991695 5.951217 18 C 2.538429 6.274707 8.761420 4.098529 5.466545 19 C 8.171747 11.458947 12.310102 7.975749 9.425722 20 C 3.975516 7.546846 9.489552 4.772252 6.241998 21 C 4.688369 8.631369 10.858365 6.109034 7.265581 22 C 6.059779 9.846213 11.670416 6.985900 8.199883 23 C 6.749153 10.108056 11.258206 6.768434 8.245699 24 C 6.283956 9.206194 9.946373 5.593802 7.362442 25 C 4.971843 7.897085 8.990171 4.460592 6.311609 26 C 5.203817 2.363852 3.615359 2.349413 2.870375 27 C 6.352171 3.613594 2.343332 2.640059 3.661717 28 C 7.502884 4.066654 1.343935 4.021204 4.603303 29 C 7.740381 3.611749 2.347312 4.930554 4.930361 30 C 6.833070 2.344152 3.602620 4.780941 4.369558 31 C 5.530499 1.355880 4.054957 3.669173 3.336054 32 H 8.282692 6.174932 6.167542 4.913650 3.115106 33 H 6.210110 2.658159 5.889350 4.680815 2.125935 34 H 4.140269 4.753597 5.716967 0.972490 3.449370 35 H 2.844580 2.359426 6.089890 3.348575 4.011815 36 H 2.442512 7.132028 10.548224 6.048748 6.850916 37 H 4.410670 8.648159 11.383371 6.625733 7.509951 38 H 6.753322 10.704445 12.722723 8.012536 9.057646 39 H 7.106748 9.643728 9.790053 5.760545 7.680944 40 H 4.914954 7.284220 7.969031 3.583862 5.777694 41 H 6.501521 4.497581 2.583818 2.247903 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890167 43 H 7.268915 2.557516 4.499190 5.745015 5.021940 44 H 3.696889 2.323563 6.410415 3.345464 2.051494 45 H 3.624430 3.890422 6.706650 2.569674 2.057494 46 H 4.224064 4.805362 5.409995 2.566735 5.213228 47 H 3.538588 4.577028 6.401580 3.903020 5.931652 48 H 4.648408 3.725024 4.678874 3.271174 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849088 6.687459 0.000000 9 N 9.805659 12.011537 7.606901 0.000000 10 C 1.318912 1.355953 6.150974 10.861370 0.000000 11 C 2.201429 1.318532 5.760409 11.720749 2.082834 12 C 2.440057 3.587216 3.289166 9.910678 3.467768 13 C 3.199089 4.419366 2.954257 9.961473 4.224330 14 C 4.643883 5.818385 2.463367 10.008399 5.715318 15 C 5.691613 6.888961 3.133179 10.287385 6.727067 16 C 4.971009 6.463240 1.301480 8.865700 6.188430 17 C 6.461710 8.097013 2.300805 7.744424 7.714481 18 C 5.739136 7.616697 1.376340 6.843815 7.043539 19 C 8.880916 11.094832 6.465147 1.159381 9.991055 20 C 6.218554 8.288061 2.455723 5.377841 7.513907 21 C 7.225867 9.252737 3.729501 4.819498 8.479094 22 C 7.968843 10.078028 4.867716 3.501293 9.177890 23 C 7.828998 10.035724 5.070848 2.586439 9.009755 24 C 6.910353 9.155443 4.228681 3.501696 8.107768 25 C 6.046779 8.245237 2.849258 4.820761 7.315575 26 C 3.623625 4.165872 4.410382 11.311541 4.260299 27 C 4.003164 4.542504 5.168118 11.526003 4.471492 28 C 4.966077 4.962064 6.510768 12.850474 5.126966 29 C 5.553793 5.069210 7.179010 13.910112 5.576094 30 C 5.283355 4.724770 6.658581 13.741117 5.402165 31 C 4.369172 4.260283 5.336466 12.503963 4.764663 32 H 2.094474 2.144663 6.881632 10.889332 1.077422 33 H 3.224400 2.146904 6.089158 12.468763 3.140440 34 H 3.495038 5.414597 1.963201 8.144246 4.741835 35 H 5.064012 5.867502 3.314919 10.914582 6.006627 36 H 7.349126 8.954183 3.340512 7.705569 8.580361 37 H 7.620769 9.509317 4.075694 5.620148 8.853987 38 H 8.837836 10.897246 5.825661 3.482906 10.014689 39 H 7.089086 9.347734 4.861877 3.484181 8.221078 40 H 5.505755 7.691317 2.492031 5.632210 6.768774 41 H 3.955927 4.916810 4.920310 10.751142 4.542633 42 H 6.465249 5.755112 8.247494 14.918036 6.342067 43 H 6.038594 5.194216 7.413560 14.630742 6.060912 44 H 3.283480 3.900038 3.763861 10.634518 4.106971 45 H 2.617356 4.195219 2.695291 8.931459 3.813699 46 H 5.622709 7.073831 2.924802 9.531970 6.710784 47 H 6.652382 7.841615 3.442799 10.485820 7.718588 48 H 5.881087 6.795665 4.132930 11.228225 6.762023 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438647 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866515 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892057 2.503898 1.499627 2.477757 17 C 7.054477 4.644395 4.772413 3.903911 4.683089 18 C 6.703020 4.263466 4.238713 3.656581 4.326136 19 C 10.730458 8.836448 8.881917 8.881633 9.192083 20 C 7.544269 5.242712 5.250235 4.912799 5.438255 21 C 8.530567 6.309410 6.508916 6.131031 6.725370 22 C 9.484766 7.380780 7.568025 7.321328 7.829554 23 C 9.563921 7.548933 7.585640 7.508451 7.869271 24 C 8.698766 6.687562 6.542287 6.558378 6.808765 25 C 7.652988 5.487373 5.288081 5.200205 5.508573 26 C 3.288770 2.527655 1.516856 2.516161 3.004352 27 C 4.020717 3.635618 2.525752 3.555134 3.568256 28 C 4.601397 4.770871 3.793463 4.696252 4.572377 29 C 4.613945 5.106094 4.334196 5.072473 5.081259 30 C 3.982184 4.384114 3.832061 4.406650 4.702469 31 C 3.266578 3.082083 2.546941 3.133899 3.707952 32 H 3.122998 4.453789 5.119507 6.636152 7.564207 33 H 1.077247 2.824506 3.701111 4.708870 5.897293 34 H 4.702436 2.635693 1.919558 2.480670 3.010673 35 H 4.635095 2.753792 2.157521 1.089632 2.153933 36 H 7.919295 5.584664 5.822179 4.936931 5.688752 37 H 8.706226 6.488279 6.815118 6.306688 7.009525 38 H 10.310782 8.253301 8.534851 8.253690 8.805579 39 H 9.002582 7.132242 6.871194 7.025577 7.144430 40 H 7.110957 4.981154 4.553610 4.566511 4.736972 41 H 4.528509 3.894212 2.722211 3.780572 3.654791 42 H 5.437330 6.153094 5.413544 6.115783 6.037548 43 H 4.438201 5.042317 4.676273 5.095196 5.453676 44 H 2.639869 1.086321 2.183123 2.664025 4.134657 45 H 3.272778 1.087361 2.157212 2.846147 4.212735 46 H 6.182653 4.174694 2.771824 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818001 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140471 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192042 5.723100 10.259296 6.735349 27 C 4.828302 7.188265 6.530934 10.535837 7.363982 28 C 6.071710 8.467162 7.875491 11.878816 8.740168 29 C 6.522819 8.911504 8.508111 12.900154 9.518450 30 C 5.828941 8.134681 7.910538 12.683256 9.047374 31 C 4.499867 6.781639 6.560179 11.427226 7.714896 32 H 7.058342 8.499297 7.730591 10.101925 8.036063 33 H 5.474578 7.183830 7.018322 11.441277 8.011390 34 H 2.471881 4.215831 3.205199 7.089145 3.804139 35 H 2.117587 4.259728 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848314 7.103289 6.269607 9.803089 6.921670 42 H 7.580028 9.971266 9.580129 13.922527 10.586922 43 H 6.474262 8.683998 8.601409 13.555847 9.809057 44 H 3.044842 4.662684 4.599787 9.536098 5.744279 45 H 2.631266 3.929353 3.454794 7.854793 4.314322 46 H 2.745178 4.782780 4.140792 8.473181 5.014638 47 H 2.699151 4.526660 4.395805 9.381776 5.560724 48 H 3.427843 5.713710 5.375098 10.150633 6.475168 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000453 7.886279 6.675580 27 C 8.707181 9.619724 9.370673 8.140695 7.048274 28 C 10.084155 11.001228 10.734284 9.485971 8.414382 29 C 10.820544 11.834389 11.695282 10.506547 9.357651 30 C 10.279452 11.387146 11.408393 10.317638 9.086635 31 C 8.923398 10.050458 10.127079 9.085943 7.826836 32 H 8.961916 9.525548 9.241055 8.344342 7.703726 33 H 8.978498 10.028919 10.215458 9.381293 8.253516 34 H 5.150175 6.028426 5.845082 4.704537 3.519387 35 H 6.802331 8.064112 8.377915 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287221 9.088079 8.706855 7.420456 6.425482 42 H 11.895125 12.900317 12.735456 11.527314 10.398113 43 H 10.990084 12.147999 12.254049 11.213277 9.952433 44 H 6.707674 7.877616 8.207166 7.446429 6.198571 45 H 5.309628 6.355462 6.568365 5.797439 4.631609 46 H 6.363189 7.338791 7.212694 6.061478 4.841785 47 H 6.749452 7.894701 8.044342 7.084313 5.783768 48 H 7.780922 8.868490 8.852804 7.736615 6.467071 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140983 5.140150 5.716593 6.264182 6.259579 33 H 3.391173 4.303476 4.732732 4.444612 3.555345 34 H 3.181806 3.591482 4.973151 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235021 8.256934 9.529087 9.938328 9.113066 37 H 8.325888 9.154308 10.513622 11.135342 10.472024 38 H 10.034659 10.647005 12.029408 12.830490 12.335099 39 H 8.102679 8.174860 9.471868 10.586616 10.537740 40 H 5.847131 6.099550 7.447751 8.446305 8.271508 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175516 5.236258 4.262820 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360043 3.611981 4.716915 5.485403 5.324396 47 H 3.996064 4.611341 5.522885 5.913108 5.448196 48 H 2.664158 3.039033 3.795493 4.215034 3.949996 31 32 33 34 35 31 C 0.000000 32 H 5.720965 0.000000 33 H 2.930116 4.152623 0.000000 34 H 4.416303 5.385343 5.244185 0.000000 35 H 2.803854 7.005393 4.399702 3.489748 0.000000 36 H 7.763246 9.346484 8.018293 5.252148 5.199634 37 H 9.097910 9.409817 9.050672 5.697516 6.828508 38 H 10.983879 10.346098 10.833167 7.058311 8.936545 39 H 9.378755 8.349662 9.753981 4.965078 8.038299 40 H 7.068460 7.169828 7.725714 2.692951 5.585119 41 H 3.358287 5.065751 5.002488 3.154100 4.414043 42 H 3.376724 6.948144 5.218342 6.904249 5.946839 43 H 2.129348 6.938573 3.783332 6.532513 4.530009 44 H 2.971425 5.153164 2.542297 3.533482 2.451457 45 H 4.131068 4.681261 3.705994 2.394668 3.255353 46 H 4.353227 7.438350 6.390422 2.554052 3.054014 47 H 4.500978 8.580176 6.691426 3.838811 2.508830 48 H 3.199621 7.596626 5.773564 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466166 0.000000 41 H 8.176541 8.845168 10.139064 7.350627 5.424786 42 H 10.993525 12.213361 13.901187 11.568685 9.467834 43 H 9.609600 11.098053 13.062255 11.487156 9.183562 44 H 5.522791 6.718525 8.684818 7.984412 5.778444 45 H 4.826081 5.501523 7.205776 6.319732 4.273485 46 H 5.800390 6.802815 8.359018 6.286858 3.970148 47 H 5.429817 6.937260 8.818638 7.498659 5.131794 48 H 6.718287 8.072715 9.857301 7.990326 5.624774 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245725 4.714967 0.000000 45 H 4.478135 7.181696 6.118548 1.767180 0.000000 46 H 3.372013 6.437110 6.187959 4.651482 4.331312 47 H 4.720722 6.816596 6.074777 4.767094 4.906073 48 H 3.316142 5.104176 4.705437 4.427653 4.776656 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971186115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572680034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000019 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000088 0.000005417 0.000002049 2 9 0.000002804 0.000004171 0.000001891 3 9 -0.000002514 -0.000002221 -0.000001201 4 8 -0.000001087 -0.000001236 -0.000000635 5 7 0.000004845 -0.000001018 -0.000000090 6 7 0.000004409 -0.000003532 -0.000000632 7 7 0.000006904 -0.000002877 -0.000000150 8 7 -0.000001437 0.000001246 0.000000251 9 7 -0.000003627 -0.000007188 -0.000003227 10 6 0.000005987 -0.000004740 -0.000000964 11 6 0.000006018 -0.000000761 0.000000647 12 6 0.000002997 0.000000467 0.000000600 13 6 0.000000305 0.000000615 0.000000256 14 6 -0.000001136 0.000003042 0.000001044 15 6 -0.000003828 0.000003307 0.000000755 16 6 -0.000000771 0.000002967 0.000001019 17 6 -0.000000371 0.000003758 0.000001361 18 6 -0.000001021 0.000001627 0.000000459 19 6 -0.000003008 -0.000005798 -0.000002519 20 6 -0.000001582 -0.000000305 -0.000000283 21 6 -0.000000926 -0.000000104 -0.000000190 22 6 -0.000001430 -0.000001891 -0.000000908 23 6 -0.000002640 -0.000003889 -0.000001863 24 6 -0.000003289 -0.000004090 -0.000001974 25 6 -0.000002835 -0.000002274 -0.000001248 26 6 0.000000238 0.000000873 0.000000350 27 6 -0.000001155 -0.000000754 -0.000000444 28 6 -0.000001207 -0.000000686 -0.000000250 29 6 -0.000000005 0.000001116 0.000000348 30 6 0.000001354 0.000002732 0.000001162 31 6 0.000001362 0.000002586 0.000001228 32 1 0.000006339 -0.000006372 -0.000001604 33 1 0.000006571 0.000000844 0.000001215 34 1 -0.000001250 -0.000001134 -0.000000561 35 1 -0.000000105 0.000004569 0.000001722 36 1 0.000000061 0.000004585 0.000001743 37 1 0.000000092 0.000001380 0.000000545 38 1 -0.000000845 -0.000001757 -0.000000741 39 1 -0.000004282 -0.000005617 -0.000002691 40 1 -0.000003372 -0.000002425 -0.000001363 41 1 -0.000002173 -0.000002095 -0.000001114 42 1 -0.000000098 0.000001130 0.000000394 43 1 0.000002384 0.000004057 0.000001852 44 1 0.000003832 0.000002240 0.000001335 45 1 0.000002978 0.000000096 0.000000460 46 1 -0.000004797 0.000001706 0.000000019 47 1 -0.000004756 0.000004832 0.000001197 48 1 -0.000004021 0.000003404 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007188 RMS 0.000002681 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 0.000000049 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= 8.19D-12 DEPred=-2.54D-11 R=-3.22D-01 Trust test=-3.22D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.34547946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45343 0.54657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 -0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 0.00000 -0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 -0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 0.00000 -0.00000 2.21683 A15 1.97148 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 -0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 -0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 0.00000 2.24828 A45 1.98931 -0.00000 -0.00000 0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 0.00000 2.08999 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0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.567277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102875 6.706423 2 9 0 -1.699277 11.030193 3.033315 3 9 0 2.320439 9.171560 -0.074985 4 8 0 1.177585 8.315605 4.491145 5 7 0 1.079833 11.286288 4.981160 6 7 0 2.364999 11.070285 5.328379 7 7 0 2.159983 13.023990 4.212446 8 7 0 -0.480229 7.326218 6.511740 9 7 0 3.576364 4.014595 12.029182 10 6 0 2.968594 12.139604 4.846967 11 6 0 0.978609 12.447411 4.314605 12 6 0 0.046884 10.313644 5.240528 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257826 8.318817 4.395545 15 6 0 -1.261717 7.089066 3.486859 16 6 0 -1.427504 7.895020 5.824001 17 6 0 -2.170443 7.374844 8.072033 18 6 0 -0.877059 7.027929 7.795430 19 6 0 2.820369 4.524948 11.313519 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208781 6.272140 10.078871 22 6 0 0.686820 5.661135 10.934427 23 6 0 1.889665 5.153228 10.432865 24 6 0 2.180753 5.263822 9.070537 25 6 0 1.275251 5.874565 8.223249 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172604 1.994432 28 6 0 1.316978 9.629085 0.693064 29 6 0 0.422669 10.534037 0.153055 30 6 0 -0.605853 11.000350 0.960013 31 6 0 -0.699050 10.542219 2.258824 32 1 0 4.029067 12.289103 4.964807 33 1 0 0.039477 12.822858 3.943753 34 1 0 0.993770 7.855470 5.327940 35 1 0 -2.085064 8.974371 4.124946 36 1 0 -2.727320 7.232088 8.981709 37 1 0 -1.126490 6.675053 10.482839 38 1 0 0.465396 5.580115 11.988533 39 1 0 3.109670 4.870371 8.684131 40 1 0 1.494076 5.954993 7.169066 41 1 0 1.937967 8.466341 2.381130 42 1 0 0.532956 10.865637 -0.868447 43 1 0 -1.330830 11.713251 0.596398 44 1 0 -0.907596 10.831382 5.208787 45 1 0 0.198768 9.920685 6.242959 46 1 0 -0.410916 6.452187 3.721434 47 1 0 -2.176940 6.517090 3.627398 48 1 0 -1.196976 7.386882 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382300 3.403401 5.619233 3.012412 0.000000 6 N 6.200842 4.667683 5.727432 3.114349 1.348655 7 N 7.487685 4.501052 5.766196 4.817849 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523121 9 N 9.328490 12.568875 13.216751 9.004156 10.429996 10 C 7.363546 5.129245 5.784029 4.237604 2.076915 11 C 6.297486 3.289572 5.639167 4.140360 1.342665 12 C 3.966719 2.904188 5.893054 2.414999 1.442322 13 C 3.993443 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753049 3.991195 5.464005 2.909155 5.033137 16 C 1.731274 4.206078 7.104552 2.956330 4.300909 17 C 1.711941 6.242775 9.474709 4.991702 5.951234 18 C 2.538429 6.274703 8.761426 4.098533 5.466550 19 C 8.171747 11.458934 12.310116 7.975751 9.425707 20 C 3.975516 7.546838 9.489560 4.772255 6.241995 21 C 4.688368 8.631367 10.858378 6.109046 7.265594 22 C 6.059778 9.846208 11.670430 6.985910 8.199890 23 C 6.749153 10.108044 11.258218 6.768436 8.245687 24 C 6.283958 9.206178 9.946381 5.593796 7.362413 25 C 4.971844 7.897070 8.990177 4.460584 6.311583 26 C 5.203822 2.363852 3.615359 2.349413 2.870369 27 C 6.352175 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930350 30 C 6.833074 2.344152 3.602621 4.780941 4.369544 31 C 5.530503 1.355880 4.054957 3.669173 3.336042 32 H 8.282724 6.174904 6.167494 4.913653 3.115106 33 H 6.210110 2.658159 5.889398 4.680839 2.125935 34 H 4.140276 4.753595 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132030 10.548228 6.048756 6.850937 37 H 4.410668 8.648163 11.383387 6.625750 7.509981 38 H 6.753320 10.704442 12.722741 8.012549 9.057661 39 H 7.106750 9.643708 9.790058 5.760531 7.680900 40 H 4.914957 7.284202 7.969031 3.583841 5.777650 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268918 2.557516 4.499190 5.745015 5.021925 44 H 3.696900 2.323567 6.410419 3.345464 2.051494 45 H 3.624462 3.890424 6.706646 2.569673 2.057495 46 H 4.224053 4.805363 5.409999 2.566733 5.213231 47 H 3.538568 4.577029 6.401583 3.903019 5.931652 48 H 4.648397 3.725026 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687457 0.000000 9 N 9.805658 12.011524 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861370 0.000000 11 C 2.201429 1.318532 5.760401 11.720726 2.082834 12 C 2.440057 3.587216 3.289155 9.910655 3.467768 13 C 3.199080 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691605 6.888964 3.133188 10.287405 6.727062 16 C 4.971018 6.463243 1.301480 8.865702 6.188438 17 C 6.461745 8.097028 2.300805 7.744424 7.714512 18 C 5.739157 7.616702 1.376340 6.843816 7.043557 19 C 8.880917 11.094821 6.465148 1.159381 9.991058 20 C 6.218570 8.288062 2.455724 5.377842 7.513921 21 C 7.225905 9.252755 3.729502 4.819497 8.479131 22 C 7.968875 10.078040 4.867717 3.501293 9.177920 23 C 7.829003 10.035716 5.070849 2.586439 9.009761 24 C 6.910333 9.155419 4.228682 3.501697 8.107750 25 C 6.046762 8.245215 2.849258 4.820761 7.315559 26 C 3.623600 4.165872 4.410381 11.311540 4.260280 27 C 4.003133 4.542511 5.168120 11.526010 4.471471 28 C 4.966040 4.962065 6.510771 12.850483 5.126934 29 C 5.553754 5.069199 7.179011 13.910115 5.576055 30 C 5.283319 4.724752 6.658580 13.741114 5.402127 31 C 4.369143 4.260269 5.336463 12.503957 4.764634 32 H 2.094474 2.144663 6.881640 10.889344 1.077422 33 H 3.224400 2.146904 6.089146 12.468731 3.140440 34 H 3.495039 5.414608 1.963203 8.144247 4.741842 35 H 5.064006 5.867495 3.314918 10.914582 6.006619 36 H 7.349169 8.954202 3.340512 7.705569 8.580398 37 H 7.620828 9.509350 4.075696 5.620148 8.854043 38 H 8.837880 10.897268 5.825663 3.482906 10.014733 39 H 7.089044 9.347694 4.861877 3.484182 8.221039 40 H 5.505710 7.691278 2.492031 5.632210 6.768734 41 H 3.955902 4.916826 4.920314 10.751154 4.542621 42 H 6.465208 5.755100 8.247496 14.918041 6.342025 43 H 6.038559 5.194191 7.413558 14.630735 6.060872 44 H 3.283482 3.900034 3.763842 10.634486 4.106971 45 H 2.617364 4.195218 2.695280 8.931429 3.813704 46 H 5.622704 7.073840 2.924814 9.531996 6.710784 47 H 6.652377 7.841615 3.442811 10.485846 7.718584 48 H 5.881072 6.795666 4.132938 11.228245 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054483 4.644405 4.772418 3.903910 4.683084 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730438 8.836426 8.881913 8.881636 9.192102 20 C 7.544259 5.242701 5.250234 4.912801 5.438265 21 C 8.530570 6.309412 6.508921 6.131033 6.725375 22 C 9.484763 7.380775 7.568028 7.321331 7.829563 23 C 9.563903 7.548914 7.585637 7.508454 7.869288 24 C 8.698735 6.687531 6.542276 6.558381 6.808787 25 C 7.652960 5.487343 5.288070 5.200207 5.508594 26 C 3.288782 2.527655 1.516856 2.516161 3.004353 27 C 4.020737 3.635618 2.525752 3.555135 3.568257 28 C 4.601415 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701127 4.708874 5.897306 34 H 4.702446 2.635688 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919303 5.584677 5.822185 4.936931 5.688745 37 H 8.706243 6.488295 6.815130 6.306691 7.009524 38 H 10.310787 8.253304 8.534858 8.253693 8.805585 39 H 9.002540 7.132200 6.871178 7.025579 7.144458 40 H 7.110918 4.981111 4.553591 4.566513 4.737001 41 H 4.528534 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037552 43 H 4.438194 5.042315 4.676273 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192046 5.723101 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071711 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714893 32 H 7.058352 8.499336 7.730617 10.101939 8.036087 33 H 5.474573 7.183822 7.018309 11.441246 8.011370 34 H 2.471884 4.215839 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718737 2.721929 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269613 9.803101 6.921678 42 H 7.580029 9.971268 9.580132 13.922532 10.586925 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044834 4.662683 4.599773 9.536067 5.744258 45 H 2.631274 3.929373 3.454794 7.854765 4.314310 46 H 2.745178 4.782775 4.140798 8.473205 5.014652 47 H 2.699151 4.526651 4.395810 9.381801 5.560737 48 H 3.427843 5.713705 5.375101 10.150652 6.475177 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015673 9.054212 9.000452 7.886273 6.675573 27 C 8.707191 9.619735 9.370679 8.140695 7.048274 28 C 10.084165 11.001238 10.734291 9.485973 8.414384 29 C 10.820550 11.834396 11.695285 10.506546 9.357650 30 C 10.279455 11.387148 11.408390 10.317632 9.086628 31 C 8.923400 10.050458 10.127074 9.085933 7.826827 32 H 8.961966 9.525593 9.241072 8.344330 7.703716 33 H 8.978486 10.028901 10.215430 9.381258 8.253484 34 H 5.150185 6.028435 5.845084 4.704530 3.519379 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287235 9.088094 8.706865 7.420461 6.425485 42 H 11.895132 12.900324 12.735460 11.527314 10.398112 43 H 10.990085 12.147998 12.254043 11.213268 9.952425 44 H 6.707663 7.877599 8.207137 7.446391 6.198535 45 H 5.309632 6.355456 6.568340 5.797399 4.631570 46 H 6.363197 7.338805 7.212716 6.061507 4.841812 47 H 6.749456 7.894711 8.044363 7.084344 5.783797 48 H 7.780927 8.868499 8.852821 7.736637 6.467090 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140957 5.140118 5.716547 6.264130 6.259532 33 H 3.391204 4.303517 4.732776 4.444652 3.555374 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113068 37 H 8.325899 9.154322 10.513635 11.135353 10.472032 38 H 10.034666 10.647019 12.029421 12.830499 12.335103 39 H 8.102668 8.174856 9.471867 10.586612 10.537730 40 H 5.847118 6.099543 7.447746 8.446299 8.271497 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451844 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039033 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720929 0.000000 33 H 2.930140 4.152623 0.000000 34 H 4.416303 5.385349 5.244196 0.000000 35 H 2.803854 7.005384 4.399700 3.489750 0.000000 36 H 7.763248 9.346531 8.018283 5.252156 5.199633 37 H 9.097917 9.409888 9.050670 5.697532 6.828508 38 H 10.983882 10.346159 10.833154 7.058323 8.936544 39 H 9.378741 8.349625 9.753939 4.965065 8.038298 40 H 7.068446 7.169789 7.725676 2.692929 5.585119 41 H 3.358287 5.065728 5.002529 3.154102 4.414042 42 H 3.376724 6.948086 5.218381 6.904250 5.946839 43 H 2.129348 6.938523 3.783352 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353230 7.438347 6.390440 2.554057 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199624 7.596608 5.773584 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845185 10.139081 7.350627 5.424781 42 H 10.993528 12.213372 13.901196 11.568683 9.467830 43 H 9.609601 11.098058 13.062256 11.487144 9.183551 44 H 5.522794 6.718527 8.684807 7.984366 5.778399 45 H 4.826105 5.501546 7.205779 6.319679 4.273431 46 H 5.800384 6.802816 8.359028 6.286894 3.970185 47 H 5.429805 6.937252 8.818642 7.498699 5.131835 48 H 6.718281 8.072714 9.857307 7.990354 5.624800 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187963 4.651479 4.331313 47 H 4.720723 6.816599 6.074780 4.767090 4.906078 48 H 3.316141 5.104180 4.705442 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972522238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574016120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2375. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2373 624. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000082 0.000005416 0.000002057 2 9 0.000002800 0.000004139 0.000001931 3 9 -0.000002530 -0.000002217 -0.000001176 4 8 -0.000001011 -0.000001270 -0.000000613 5 7 0.000004483 -0.000001284 0.000000170 6 7 0.000004374 -0.000003512 -0.000000744 7 7 0.000007201 -0.000002949 -0.000000169 8 7 -0.000001422 0.000001179 0.000000273 9 7 -0.000003544 -0.000007250 -0.000003187 10 6 0.000005950 -0.000004415 -0.000000942 11 6 0.000006137 -0.000000891 0.000000491 12 6 0.000003001 0.000000562 0.000000599 13 6 0.000000266 0.000000818 0.000000339 14 6 -0.000001066 0.000003039 0.000001001 15 6 -0.000003836 0.000003257 0.000000723 16 6 -0.000000855 0.000003020 0.000001020 17 6 -0.000000249 0.000003795 0.000001406 18 6 -0.000001095 0.000001595 0.000000472 19 6 -0.000003196 -0.000005691 -0.000002637 20 6 -0.000001603 -0.000000279 -0.000000345 21 6 -0.000000866 -0.000000123 -0.000000144 22 6 -0.000001355 -0.000001903 -0.000000903 23 6 -0.000002633 -0.000003892 -0.000001789 24 6 -0.000003342 -0.000004097 -0.000001962 25 6 -0.000002825 -0.000002303 -0.000001235 26 6 0.000000143 0.000000884 0.000000361 27 6 -0.000001164 -0.000000753 -0.000000437 28 6 -0.000001263 -0.000000585 -0.000000421 29 6 0.000000014 0.000001064 0.000000417 30 6 0.000001377 0.000002681 0.000001212 31 6 0.000001451 0.000002542 0.000001150 32 1 0.000006279 -0.000006392 -0.000001581 33 1 0.000006539 0.000000876 0.000001178 34 1 -0.000001260 -0.000001131 -0.000000594 35 1 -0.000000097 0.000004567 0.000001718 36 1 0.000000070 0.000004576 0.000001735 37 1 0.000000084 0.000001416 0.000000546 38 1 -0.000000833 -0.000001736 -0.000000787 39 1 -0.000004290 -0.000005638 -0.000002699 40 1 -0.000003385 -0.000002443 -0.000001370 41 1 -0.000002138 -0.000002115 -0.000001075 42 1 -0.000000093 0.000001116 0.000000421 43 1 0.000002371 0.000004061 0.000001846 44 1 0.000003917 0.000002237 0.000001365 45 1 0.000002980 0.000000066 0.000000402 46 1 -0.000004808 0.000001720 0.000000015 47 1 -0.000004751 0.000004846 0.000001206 48 1 -0.000004011 0.000003396 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007250 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000018 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= 3.64D-12 DEPred=-2.57D-11 R=-1.42D-01 Trust test=-1.42D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-7.10392718D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.671868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102893 6.706430 2 9 0 -1.699287 11.030184 3.033303 3 9 0 2.320449 9.171561 -0.074977 4 8 0 1.177587 8.315620 4.491154 5 7 0 1.079822 11.286298 4.981164 6 7 0 2.364982 11.070303 5.328410 7 7 0 2.159981 13.023992 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576362 4.014568 12.029166 10 6 0 2.968583 12.139617 4.846995 11 6 0 0.978607 12.447411 4.314591 12 6 0 0.046871 10.313654 5.240526 13 6 0 0.063545 9.133612 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261706 7.089063 3.486863 16 6 0 -1.427502 7.895023 5.824003 17 6 0 -2.170435 7.374862 8.072040 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820368 4.524928 11.313507 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208766 6.272160 10.078874 22 6 0 0.686834 5.661148 10.934426 23 6 0 1.889665 5.153215 10.432857 24 6 0 2.180741 5.263790 9.070524 25 6 0 1.275240 5.874541 8.223240 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221027 9.172608 1.994437 28 6 0 1.316983 9.629083 0.693067 29 6 0 0.422671 10.534027 0.153051 30 6 0 -0.605856 11.000338 0.960004 31 6 0 -0.699054 10.542213 2.258817 32 1 0 4.029052 12.289122 4.964855 33 1 0 0.039480 12.822849 3.943715 34 1 0 0.993770 7.855482 5.327946 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727309 7.232112 8.981718 37 1 0 -1.126463 6.675093 10.482847 38 1 0 0.465420 5.580142 11.988536 39 1 0 3.109646 4.870319 8.684113 40 1 0 1.494055 5.954954 7.169054 41 1 0 1.937975 8.466351 2.381140 42 1 0 0.532959 10.865624 -0.868452 43 1 0 -1.330837 11.713232 0.596383 44 1 0 -0.907609 10.831391 5.208775 45 1 0 0.198747 9.920698 6.242959 46 1 0 -0.410902 6.452190 3.721442 47 1 0 -2.176926 6.517082 3.627401 48 1 0 -1.196964 7.386876 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382282 3.403410 5.619237 3.012407 0.000000 6 N 6.200817 4.667698 5.727459 3.114351 1.348655 7 N 7.487671 4.501067 5.766192 4.817837 2.185693 8 N 2.551119 5.225418 7.391476 2.794644 4.523125 9 N 9.328490 12.568886 13.216739 9.004155 10.430010 10 C 7.363524 5.129263 5.784051 4.237599 2.076915 11 C 6.297476 3.289582 5.639152 4.140346 1.342665 12 C 3.966703 2.904189 5.893055 2.414998 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789368 2.437289 3.822758 15 C 3.753059 3.991194 5.464004 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242774 9.474706 4.991696 5.951220 18 C 2.538429 6.274706 8.761421 4.098529 5.466546 19 C 8.171747 11.458944 12.310104 7.975749 9.425719 20 C 3.975516 7.546844 9.489553 4.772252 6.241997 21 C 4.688369 8.631368 10.858367 6.109036 7.265582 22 C 6.059779 9.846211 11.670418 6.985902 8.199883 23 C 6.749153 10.108053 11.258208 6.768434 8.245696 24 C 6.283957 9.206191 9.946375 5.593802 7.362438 25 C 4.971843 7.897083 8.990173 4.460591 6.311605 26 C 5.203818 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613594 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740382 3.611749 2.347312 4.930554 4.930358 30 C 6.833071 2.344152 3.602620 4.780941 4.369554 31 C 5.530499 1.355880 4.054957 3.669173 3.336051 32 H 8.282699 6.174924 6.167528 4.913651 3.115106 33 H 6.210108 2.658160 5.889364 4.680822 2.125935 34 H 4.140270 4.753597 5.716968 0.972490 3.449371 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132028 10.548225 6.048750 6.850920 37 H 4.410670 8.648159 11.383374 6.625735 7.509955 38 H 6.753321 10.704443 12.722726 8.012538 9.057647 39 H 7.106748 9.643725 9.790054 5.760543 7.680938 40 H 4.914954 7.284218 7.969032 3.583859 5.777688 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890164 43 H 7.268916 2.557516 4.499190 5.745015 5.021937 44 H 3.696890 2.323564 6.410415 3.345464 2.051494 45 H 3.624437 3.890422 6.706649 2.569674 2.057494 46 H 4.224062 4.805362 5.409997 2.566735 5.213229 47 H 3.538584 4.577028 6.401582 3.903020 5.931652 48 H 4.648406 3.725024 4.678875 3.271174 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687459 0.000000 9 N 9.805660 12.011535 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861372 0.000000 11 C 2.201429 1.318532 5.760407 11.720744 2.082834 12 C 2.440057 3.587216 3.289163 9.910672 3.467768 13 C 3.199087 4.419368 2.954256 9.961471 4.224329 14 C 4.643882 5.818385 2.463368 10.008400 5.715317 15 C 5.691611 6.888962 3.133181 10.287389 6.727065 16 C 4.971011 6.463241 1.301480 8.865701 6.188432 17 C 6.461718 8.097015 2.300805 7.744424 7.714488 18 C 5.739141 7.616697 1.376340 6.843815 7.043544 19 C 8.880917 11.094831 6.465147 1.159381 9.991057 20 C 6.218558 8.288062 2.455723 5.377841 7.513911 21 C 7.225874 9.252739 3.729501 4.819497 8.479101 22 C 7.968849 10.078029 4.867716 3.501293 9.177896 23 C 7.829000 10.035722 5.070848 2.586439 9.009758 24 C 6.910351 9.155441 4.228681 3.501696 8.107768 25 C 6.046778 8.245235 2.849258 4.820761 7.315574 26 C 3.623618 4.165872 4.410382 11.311541 4.260294 27 C 4.003156 4.542506 5.168118 11.526004 4.471486 28 C 4.966067 4.962064 6.510769 12.850476 5.126957 29 C 5.553783 5.069207 7.179010 13.910112 5.576083 30 C 5.283346 4.724766 6.658581 13.741116 5.402155 31 C 4.369165 4.260280 5.336465 12.503962 4.764655 32 H 2.094474 2.144663 6.881634 10.889337 1.077422 33 H 3.224400 2.146904 6.089155 12.468756 3.140440 34 H 3.495039 5.414600 1.963201 8.144246 4.741837 35 H 5.064011 5.867500 3.314919 10.914582 6.006625 36 H 7.349136 8.954186 3.340512 7.705569 8.580369 37 H 7.620779 9.509320 4.075694 5.620148 8.853996 38 H 8.837844 10.897248 5.825662 3.482906 10.014696 39 H 7.089081 9.347730 4.861877 3.484181 8.221075 40 H 5.505750 7.691313 2.492031 5.632210 6.768771 41 H 3.955920 4.916815 4.920311 10.751144 4.542630 42 H 6.465238 5.755109 8.247495 14.918037 6.342055 43 H 6.038585 5.194210 7.413560 14.630740 6.060901 44 H 3.283480 3.900037 3.763856 10.634510 4.106971 45 H 2.617358 4.195219 2.695289 8.931452 3.813700 46 H 5.622708 7.073833 2.924805 9.531975 6.710784 47 H 6.652381 7.841615 3.442802 10.485826 7.718587 48 H 5.881083 6.795665 4.132932 11.228229 6.762020 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054477 4.644396 4.772414 3.903911 4.683088 18 C 6.703018 4.263465 4.238713 3.656581 4.326137 19 C 10.730454 8.836443 8.881916 8.881634 9.192087 20 C 7.544266 5.242709 5.250235 4.912799 5.438258 21 C 8.530565 6.309408 6.508916 6.131031 6.725371 22 C 9.484763 7.380777 7.568025 7.321329 7.829556 23 C 9.563917 7.548929 7.585639 7.508451 7.869274 24 C 8.698761 6.687556 6.542285 6.558379 6.808769 25 C 7.652983 5.487367 5.288079 5.200206 5.508578 26 C 3.288773 2.527655 1.516856 2.516161 3.004353 27 C 4.020723 3.635618 2.525752 3.555135 3.568257 28 C 4.601402 4.770870 3.793463 4.696252 4.572378 29 C 4.613948 5.106093 4.334196 5.072473 5.081260 30 C 3.982184 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119505 6.636151 7.564205 33 H 1.077247 2.824506 3.701115 4.708871 5.897296 34 H 4.702439 2.635692 1.919558 2.480671 3.010674 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919295 5.584666 5.822180 4.936931 5.688751 37 H 8.706225 6.488279 6.815119 6.306688 7.009526 38 H 10.310780 8.253300 8.534851 8.253690 8.805580 39 H 9.002576 7.132235 6.871191 7.025577 7.144435 40 H 7.110953 4.981147 4.553607 4.566512 4.736977 41 H 4.528516 3.894212 2.722211 3.780572 3.654792 42 H 5.437332 6.153094 5.413544 6.115783 6.037549 43 H 4.438199 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846148 4.212736 46 H 6.182656 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818003 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828302 7.188266 6.530935 10.535838 7.363983 28 C 6.071711 8.467163 7.875492 11.878818 8.740169 29 C 6.522819 8.911504 8.508111 12.900155 9.518451 30 C 5.828942 8.134681 7.910538 12.683255 9.047373 31 C 4.499867 6.781640 6.560178 11.427224 7.714895 32 H 7.058345 8.499306 7.730598 10.101931 8.036070 33 H 5.474577 7.183826 7.018318 11.441270 8.011385 34 H 2.471881 4.215833 3.205200 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803092 6.921671 42 H 7.580028 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683998 8.601409 13.555846 9.809056 44 H 3.044840 4.662682 4.599783 9.536091 5.744274 45 H 2.631268 3.929356 3.454793 7.854787 4.314319 46 H 2.745178 4.782779 4.140794 8.473186 5.014641 47 H 2.699151 4.526659 4.395807 9.381782 5.560727 48 H 3.427843 5.713709 5.375099 10.150637 6.475170 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000452 7.886278 6.675579 27 C 8.707182 9.619726 9.370674 8.140695 7.048275 28 C 10.084157 11.001229 10.734285 9.485972 8.414383 29 C 10.820544 11.834390 11.695282 10.506547 9.357651 30 C 10.279452 11.387146 11.408392 10.317637 9.086634 31 C 8.923398 10.050457 10.127078 9.085941 7.826835 32 H 8.961926 9.525558 9.241061 8.344343 7.703727 33 H 8.978492 10.028912 10.215451 9.381287 8.253510 34 H 5.150176 6.028427 5.845082 4.704536 3.519386 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287224 9.088082 8.706857 7.420458 6.425483 42 H 11.895125 12.900318 12.735457 11.527314 10.398113 43 H 10.990084 12.147998 12.254047 11.213276 9.952432 44 H 6.707669 7.877611 8.207159 7.446421 6.198564 45 H 5.309627 6.355459 6.568359 5.797431 4.631602 46 H 6.363191 7.338795 7.212699 6.061484 4.841790 47 H 6.749454 7.894704 8.044347 7.084320 5.783774 48 H 7.780924 8.868492 8.852808 7.736620 6.467075 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140976 5.140141 5.716581 6.264168 6.259566 33 H 3.391181 4.303487 4.732744 4.444623 3.555353 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235021 8.256935 9.529088 9.938329 9.113066 37 H 8.325889 9.154310 10.513624 11.135343 10.472025 38 H 10.034659 10.647007 12.029410 12.830491 12.335099 39 H 8.102678 8.174860 9.471869 10.586616 10.537739 40 H 5.847129 6.099549 7.447751 8.446305 8.271507 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433355 5.668932 6.124810 5.451845 46 H 3.360044 3.611982 4.716917 5.485404 5.324397 47 H 3.996064 4.611342 5.522887 5.913109 5.448197 48 H 2.664159 3.039034 3.795495 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720955 0.000000 33 H 2.930123 4.152623 0.000000 34 H 4.416303 5.385345 5.244188 0.000000 35 H 2.803854 7.005391 4.399701 3.489749 0.000000 36 H 7.763246 9.346494 8.018288 5.252149 5.199634 37 H 9.097910 9.409830 9.050667 5.697518 6.828508 38 H 10.983878 10.346109 10.833161 7.058313 8.936544 39 H 9.378753 8.349660 9.753975 4.965076 8.038299 40 H 7.068458 7.169825 7.725709 2.692948 5.585119 41 H 3.358287 5.065744 5.002499 3.154101 4.414043 42 H 3.376724 6.948128 5.218353 6.904249 5.946840 43 H 2.129348 6.938559 3.783338 6.532513 4.530009 44 H 2.971426 5.153165 2.542295 3.533480 2.451457 45 H 4.131068 4.681263 3.705991 2.394667 3.255355 46 H 4.353228 7.438350 6.390427 2.554053 3.054014 47 H 4.500979 8.580174 6.691429 3.838812 2.508830 48 H 3.199622 7.596622 5.773570 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845171 10.139067 7.350628 5.424786 42 H 10.993526 12.213362 13.901188 11.568686 9.467834 43 H 9.609600 11.098053 13.062254 11.487155 9.183561 44 H 5.522791 6.718522 8.684813 7.984403 5.778436 45 H 4.826085 5.501525 7.205775 6.319722 4.273476 46 H 5.800389 6.802816 8.359021 6.286865 3.970155 47 H 5.429816 6.937260 8.818640 7.498667 5.131802 48 H 6.718286 8.072715 9.857302 7.990332 5.624779 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714968 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372014 6.437112 6.187960 4.651481 4.331312 47 H 4.720723 6.816597 6.074777 4.767092 4.906074 48 H 3.316142 5.104178 4.705438 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971611709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573105620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000006 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2321 80. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000057 0.000005410 0.000002059 2 9 0.000002779 0.000004169 0.000001939 3 9 -0.000002571 -0.000002201 -0.000001155 4 8 -0.000001028 -0.000001260 -0.000000643 5 7 0.000004719 -0.000001102 0.000000047 6 7 0.000004521 -0.000003568 -0.000000739 7 7 0.000006975 -0.000002921 -0.000000161 8 7 -0.000001408 0.000001226 0.000000278 9 7 -0.000003548 -0.000007236 -0.000003170 10 6 0.000005911 -0.000004645 -0.000000903 11 6 0.000006076 -0.000000697 0.000000524 12 6 0.000002926 0.000000482 0.000000604 13 6 0.000000295 0.000000647 0.000000358 14 6 -0.000001100 0.000003030 0.000001016 15 6 -0.000003821 0.000003284 0.000000748 16 6 -0.000000791 0.000002984 0.000001060 17 6 -0.000000340 0.000003779 0.000001372 18 6 -0.000001053 0.000001622 0.000000408 19 6 -0.000003303 -0.000005617 -0.000002762 20 6 -0.000001583 -0.000000300 -0.000000307 21 6 -0.000000914 -0.000000128 -0.000000126 22 6 -0.000001280 -0.000001958 -0.000000948 23 6 -0.000002533 -0.000003943 -0.000001782 24 6 -0.000003339 -0.000004090 -0.000001825 25 6 -0.000002768 -0.000002311 -0.000001232 26 6 0.000000261 0.000000826 0.000000380 27 6 -0.000001094 -0.000000780 -0.000000523 28 6 -0.000001223 -0.000000652 -0.000000328 29 6 0.000000027 0.000001068 0.000000401 30 6 0.000001398 0.000002725 0.000001104 31 6 0.000001307 0.000002650 0.000001179 32 1 0.000006317 -0.000006385 -0.000001607 33 1 0.000006562 0.000000856 0.000001221 34 1 -0.000001271 -0.000001120 -0.000000579 35 1 -0.000000114 0.000004592 0.000001708 36 1 0.000000061 0.000004575 0.000001743 37 1 0.000000072 0.000001384 0.000000539 38 1 -0.000000862 -0.000001752 -0.000000778 39 1 -0.000004306 -0.000005594 -0.000002700 40 1 -0.000003379 -0.000002416 -0.000001372 41 1 -0.000002178 -0.000002099 -0.000001091 42 1 -0.000000099 0.000001126 0.000000416 43 1 0.000002380 0.000004061 0.000001862 44 1 0.000003855 0.000002249 0.000001343 45 1 0.000002985 0.000000065 0.000000455 46 1 -0.000004801 0.000001717 0.000000019 47 1 -0.000004758 0.000004840 0.000001203 48 1 -0.000004015 0.000003407 0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007236 RMS 0.000002681 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 0.000000052 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= 8.64D-12 DEPred=-4.67D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.21002504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 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0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 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=-4.318709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902456 8.102838 6.706408 2 9 0 -1.699258 11.030211 3.033340 3 9 0 2.320417 9.171557 -0.075001 4 8 0 1.177581 8.315576 4.491129 5 7 0 1.079855 11.286270 4.981152 6 7 0 2.365033 11.070249 5.328316 7 7 0 2.159988 13.023985 4.212443 8 7 0 -0.480229 7.326223 6.511743 9 7 0 3.576369 4.014647 12.029213 10 6 0 2.968618 12.139576 4.846908 11 6 0 0.978613 12.447412 4.314633 12 6 0 0.046909 10.313626 5.240534 13 6 0 0.063552 9.133593 4.239013 14 6 0 -1.257829 8.318819 4.395546 15 6 0 -1.261740 7.089074 3.486851 16 6 0 -1.427507 7.895014 5.823999 17 6 0 -2.170460 7.374808 8.072020 18 6 0 -0.877066 7.027917 7.795427 19 6 0 2.820372 4.524989 11.313543 20 6 0 0.069199 6.385526 8.712606 21 6 0 -0.208813 6.272099 10.078865 22 6 0 0.686791 5.661107 10.934428 23 6 0 1.889665 5.153254 10.432882 24 6 0 2.180780 5.263888 9.070563 25 6 0 1.275274 5.874617 8.223268 26 6 0 0.192239 9.629924 2.811446 27 6 0 1.221013 9.172595 1.994423 28 6 0 1.316967 9.629087 0.693058 29 6 0 0.422666 10.534054 0.153062 30 6 0 -0.605845 11.000374 0.960031 31 6 0 -0.699040 10.542233 2.258838 32 1 0 4.029095 12.289064 4.964710 33 1 0 0.039469 12.822876 3.943827 34 1 0 0.993770 7.855448 5.327928 35 1 0 -2.085062 8.974384 4.124955 36 1 0 -2.727342 7.232038 8.981689 37 1 0 -1.126545 6.674969 10.482822 38 1 0 0.465346 5.580056 11.988527 39 1 0 3.109719 4.870478 8.684169 40 1 0 1.494121 5.955075 7.169092 41 1 0 1.937952 8.466320 2.381109 42 1 0 0.532951 10.865663 -0.868438 43 1 0 -1.330816 11.713286 0.596426 44 1 0 -0.907570 10.831367 5.208811 45 1 0 0.198808 9.920660 6.242960 46 1 0 -0.410945 6.452184 3.721417 47 1 0 -2.176968 6.517107 3.627391 48 1 0 -1.197001 7.386896 2.441872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848570 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647518 4.215518 4.784174 0.000000 5 N 5.382337 3.403382 5.619225 3.012424 0.000000 6 N 6.200895 4.667652 5.727377 3.114345 1.348655 7 N 7.487716 4.501022 5.766205 4.817874 2.185693 8 N 2.551119 5.225404 7.391486 2.794644 4.523112 9 N 9.328490 12.568854 13.216774 9.004159 10.429968 10 C 7.363592 5.129209 5.783986 4.237613 2.076915 11 C 6.297508 3.289554 5.639198 4.140387 1.342665 12 C 3.966752 2.904187 5.893053 2.415001 1.442322 13 C 3.993457 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437287 3.822757 15 C 3.753028 3.991197 5.464007 2.909152 5.033136 16 C 1.731274 4.206077 7.104555 2.956332 4.300915 17 C 1.711941 6.242779 9.474715 4.991713 5.951264 18 C 2.538429 6.274698 8.761434 4.098540 5.466558 19 C 8.171747 11.458915 12.310137 7.975754 9.425682 20 C 3.975516 7.546828 9.489573 4.772261 6.241992 21 C 4.688367 8.631366 10.858400 6.109066 7.265621 22 C 6.059777 9.846202 11.670455 6.985928 8.199905 23 C 6.749154 10.108027 11.258238 6.768440 8.245668 24 C 6.283960 9.206152 9.946392 5.593785 7.362364 25 C 4.971847 7.897046 8.990184 4.460571 6.311536 26 C 5.203831 2.363852 3.615359 2.349414 2.870360 27 C 6.352180 3.613595 2.343332 2.640059 3.661707 28 C 7.502889 4.066654 1.343935 4.021204 4.603285 29 C 7.740387 3.611749 2.347312 4.930554 4.930333 30 C 6.833080 2.344152 3.602621 4.780941 4.369524 31 C 5.530512 1.355880 4.054957 3.669173 3.336024 32 H 8.282777 6.174863 6.167424 4.913657 3.115106 33 H 6.210115 2.658158 5.889468 4.680875 2.125936 34 H 4.140288 4.753593 5.716972 0.972490 3.449377 35 H 2.844578 2.359427 6.089889 3.348574 4.011807 36 H 2.442511 7.132035 10.548234 6.048769 6.850974 37 H 4.410665 8.648174 11.383414 6.625781 7.510038 38 H 6.753317 10.704442 12.722770 8.012573 9.057693 39 H 7.106753 9.643673 9.790063 5.760507 7.680824 40 H 4.914962 7.284169 7.969028 3.583804 5.777572 41 H 6.501529 4.497581 2.583818 2.247903 3.930480 42 H 8.764332 4.498189 2.587387 5.970213 5.890137 43 H 7.268925 2.557517 4.499190 5.745015 5.021903 44 H 3.696922 2.323572 6.410425 3.345464 2.051493 45 H 3.624513 3.890427 6.706639 2.569670 2.057497 46 H 4.224033 4.805365 5.410002 2.566730 5.213234 47 H 3.538534 4.577031 6.401584 3.903016 5.931651 48 H 4.648378 3.725029 4.678878 3.271168 5.180457 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849098 6.687453 0.000000 9 N 9.805655 12.011503 7.606905 0.000000 10 C 1.318912 1.355953 6.150983 10.861369 0.000000 11 C 2.201430 1.318532 5.760390 11.720691 2.082834 12 C 2.440058 3.587216 3.289137 9.910619 3.467768 13 C 3.199067 4.419378 2.954248 9.961460 4.224319 14 C 4.643873 5.818384 2.463371 10.008408 5.715310 15 C 5.691593 6.888967 3.133204 10.287436 6.727053 16 C 4.971033 6.463248 1.301479 8.865703 6.188450 17 C 6.461802 8.097056 2.300805 7.744424 7.714562 18 C 5.739189 7.616713 1.376340 6.843816 7.043586 19 C 8.880918 11.094804 6.465150 1.159381 9.991060 20 C 6.218593 8.288064 2.455725 5.377842 7.513943 21 C 7.225970 9.252788 3.729505 4.819497 8.479193 22 C 7.968927 10.078064 4.867719 3.501292 9.177973 23 C 7.829010 10.035704 5.070851 2.586439 9.009769 24 C 6.910296 9.155374 4.228683 3.501697 8.107715 25 C 6.046727 8.245175 2.849258 4.820761 7.315527 26 C 3.623562 4.165871 4.410379 11.311538 4.260251 27 C 4.003088 4.542520 5.168123 11.526020 4.471439 28 C 4.965985 4.962065 6.510775 12.850496 5.126888 29 C 5.553696 5.069183 7.179012 13.910121 5.575998 30 C 5.283267 4.724724 6.658578 13.741109 5.402072 31 C 4.369101 4.260247 5.336459 12.503948 4.764591 32 H 2.094475 2.144663 6.881651 10.889359 1.077422 33 H 3.224400 2.146904 6.089127 12.468681 3.140440 34 H 3.495040 5.414623 1.963204 8.144249 4.741851 35 H 5.063998 5.867484 3.314917 10.914581 6.006607 36 H 7.349237 8.954236 3.340512 7.705568 8.580460 37 H 7.620928 9.509414 4.075700 5.620146 8.854141 38 H 8.837955 10.897311 5.825666 3.482905 10.014809 39 H 7.088968 9.347620 4.861877 3.484182 8.220965 40 H 5.505629 7.691206 2.492030 5.632210 6.768658 41 H 3.955865 4.916848 4.920320 10.751172 4.542603 42 H 6.465147 5.755080 8.247498 14.918049 6.341964 43 H 6.038508 5.194152 7.413555 14.630725 6.060813 44 H 3.283485 3.900030 3.763813 10.634437 4.106971 45 H 2.617377 4.195218 2.695263 8.931384 3.813711 46 H 5.622695 7.073852 2.924835 9.532037 6.710783 47 H 6.652369 7.841616 3.442830 10.485886 7.718577 48 H 5.881049 6.795666 4.132952 11.228278 6.761993 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438670 1.547836 0.000000 14 C 4.696116 2.528953 1.560259 0.000000 15 C 5.866531 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892061 2.503900 1.499627 2.477757 17 C 7.054496 4.644425 4.772428 3.903910 4.683074 18 C 6.703014 4.263460 4.238716 3.656583 4.326146 19 C 10.730405 8.836393 8.881906 8.881641 9.192131 20 C 7.544247 5.242686 5.250232 4.912804 5.438281 21 C 8.530582 6.309420 6.508932 6.131037 6.725381 22 C 9.484765 7.380773 7.568035 7.321336 7.829576 23 C 9.563876 7.548885 7.585631 7.508459 7.869314 24 C 8.698684 6.687479 6.542258 6.558385 6.808824 25 C 7.652912 5.487293 5.288051 5.200211 5.508629 26 C 3.288798 2.527654 1.516856 2.516161 3.004354 27 C 4.020766 3.635617 2.525752 3.555135 3.568258 28 C 4.601440 4.770868 3.793463 4.696253 4.572381 29 C 4.613967 5.106090 4.334196 5.072475 5.081266 30 C 3.982183 4.384110 3.832061 4.406652 4.702476 31 C 3.266577 3.082079 2.546941 3.133901 3.707958 32 H 3.122998 4.453790 5.119489 6.636141 7.564186 33 H 1.077247 2.824507 3.701151 4.708881 5.897326 34 H 4.702460 2.635682 1.919556 2.480675 3.010684 35 H 4.635084 2.753795 2.157521 1.089632 2.153933 36 H 7.919320 5.584702 5.822197 4.936929 5.688732 37 H 8.706282 6.488328 6.815153 6.306696 7.009520 38 H 10.310804 8.253314 8.534871 8.253697 8.805592 39 H 9.002465 7.132130 6.871149 7.025583 7.144504 40 H 7.110846 4.981036 4.553556 4.566517 4.737048 41 H 4.528569 3.894212 2.722211 3.780572 3.654791 42 H 5.437350 6.153090 5.413544 6.115785 6.037555 43 H 4.438183 5.042313 4.676272 5.095199 5.453684 44 H 2.639856 1.086321 2.183122 2.664016 4.134651 45 H 3.272769 1.087361 2.157214 2.846160 4.212745 46 H 6.182680 4.174695 2.771824 2.157773 1.088349 47 H 6.752667 4.686301 3.498573 2.163572 1.088366 48 H 5.818020 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015204 2.496380 3.708475 1.398864 22 C 5.964652 4.392497 3.763927 2.446765 2.417166 23 C 6.305766 5.195535 4.257386 1.427058 2.791404 24 C 5.521117 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479056 3.709261 1.398247 26 C 3.835227 6.192053 5.723104 10.259293 6.735351 27 C 4.828305 7.188276 6.530945 10.535853 7.363995 28 C 6.071713 8.467171 7.875501 11.878836 8.740181 29 C 6.522822 8.911511 8.508117 12.900162 9.518457 30 C 5.828943 8.134686 7.910538 12.683248 9.047371 31 C 4.499867 6.781647 6.560177 11.427211 7.714890 32 H 7.058368 8.499398 7.730657 10.101958 8.036123 33 H 5.474567 7.183815 7.018291 11.441200 8.011343 34 H 2.471889 4.215852 3.205213 7.089148 3.804149 35 H 2.117586 4.259725 4.326702 9.774261 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825320 2.718731 2.721930 4.570631 2.155747 38 H 6.851520 5.050509 4.634701 2.667381 3.396671 39 H 6.157500 5.875941 4.619400 2.667713 3.397195 40 H 3.756135 4.032378 2.676904 4.580454 2.144324 41 H 4.848319 7.103302 6.269623 9.803118 6.921690 42 H 7.580030 9.971272 9.580135 13.922539 10.586930 43 H 6.474262 8.684002 8.601407 13.555832 9.809050 44 H 3.044825 4.662687 4.599755 9.536021 5.744229 45 H 2.631286 3.929408 3.454797 7.854723 4.314293 46 H 2.745179 4.782767 4.140808 8.473244 5.014673 47 H 2.699150 4.526634 4.395816 9.381837 5.560755 48 H 3.427842 5.713697 5.375107 10.150682 6.475192 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015685 9.054221 9.000451 7.886261 6.675561 27 C 8.707209 9.619752 9.370689 8.140695 7.048271 28 C 10.084183 11.001256 10.734302 9.485975 8.414383 29 C 10.820563 11.834408 11.695290 10.506543 9.357645 30 C 10.279462 11.387154 11.408387 10.317620 9.086617 31 C 8.923407 10.050461 10.127067 9.085917 7.826812 32 H 8.962048 9.525668 9.241096 8.344304 7.703692 33 H 8.978474 10.028881 10.215388 9.381201 8.253431 34 H 5.150204 6.028450 5.845087 4.704519 3.519365 35 H 6.802330 8.064111 8.377913 7.511606 6.139754 36 H 2.910029 4.235247 5.267263 5.288778 4.294035 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287258 9.088117 8.706882 7.420467 6.425487 42 H 11.895145 12.900337 12.735467 11.527313 10.398110 43 H 10.990089 12.148000 12.254036 11.213253 9.952411 44 H 6.707653 7.877579 8.207095 7.446332 6.198478 45 H 5.309644 6.355453 6.568303 5.797334 4.631508 46 H 6.363209 7.338824 7.212752 6.061554 4.841857 47 H 6.749458 7.894722 8.044396 7.084395 5.783845 48 H 7.780935 8.868513 8.852848 7.736673 6.467123 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140918 5.140070 5.716480 6.264052 6.259461 33 H 3.391248 4.303576 4.732841 4.444709 3.555416 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235033 8.256946 9.529097 9.938336 9.113073 37 H 8.325921 9.154348 10.513660 11.135373 10.472048 38 H 10.034682 10.647042 12.029445 12.830516 12.335113 39 H 8.102647 8.174847 9.471862 10.586601 10.537710 40 H 5.847093 6.099527 7.447736 8.446286 8.271478 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898345 4.196985 5.175526 5.236270 4.262832 45 H 3.443814 4.433348 5.668925 6.124804 5.451843 46 H 3.360047 3.611985 4.716922 5.485411 5.324403 47 H 3.996065 4.611343 5.522890 5.913115 5.448203 48 H 2.664160 3.039034 3.795498 4.215042 3.950005 31 32 33 34 35 31 C 0.000000 32 H 5.720877 0.000000 33 H 2.930174 4.152623 0.000000 34 H 4.416303 5.385358 5.244212 0.000000 35 H 2.803854 7.005370 4.399697 3.489752 0.000000 36 H 7.763254 9.346608 8.018276 5.252170 5.199630 37 H 9.097934 9.410008 9.050679 5.697561 6.828509 38 H 10.983890 10.346261 10.833144 7.058344 8.936543 39 H 9.378716 8.349554 9.753866 4.965042 8.038297 40 H 7.068421 7.169715 7.725609 2.692890 5.585118 41 H 3.358287 5.065693 5.002589 3.154106 4.414042 42 H 3.376724 6.948001 5.218438 6.904252 5.946839 43 H 2.129348 6.938450 3.783380 6.532513 4.530010 44 H 2.971435 5.153167 2.542277 3.533465 2.451453 45 H 4.131067 4.681278 3.705976 2.394650 3.255372 46 H 4.353233 7.438341 6.390466 2.554066 3.054014 47 H 4.500982 8.580160 6.691446 3.838824 2.508829 48 H 3.199627 7.596582 5.773613 3.653538 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264128 0.000000 38 H 4.686510 2.449510 0.000000 39 H 6.303711 4.943407 4.291269 0.000000 40 H 4.768322 4.285667 4.942264 2.466164 0.000000 41 H 8.176556 8.845215 10.139111 7.350624 5.424769 42 H 10.993531 12.213392 13.901214 11.568676 9.467820 43 H 9.609605 11.098072 13.062262 11.487122 9.183530 44 H 5.522802 6.718540 8.684798 7.984292 5.778326 45 H 4.826145 5.501591 7.205791 6.319592 4.273339 46 H 5.800373 6.802816 8.359043 6.286952 3.970246 47 H 5.429783 6.937236 8.818644 7.498763 5.131903 48 H 6.718268 8.072712 9.857317 7.990398 5.624843 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656859 6.245737 4.714978 0.000000 45 H 4.478126 7.181689 6.118546 1.767179 0.000000 46 H 3.372015 6.437119 6.187967 4.651475 4.331317 47 H 4.720722 6.816603 6.074784 4.767085 4.906087 48 H 3.316139 5.104185 4.705447 4.427652 4.776664 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389281 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974134448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575628277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000018 -0.000024 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2828 28. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 5 cycles NFock= 5 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 0.000000116 0.000005384 0.000002074 2 9 0.000002779 0.000004114 0.000001997 3 9 -0.000002602 -0.000002186 -0.000001128 4 8 -0.000000928 -0.000001237 -0.000000544 5 7 0.000004321 -0.000001211 0.000000396 6 7 0.000004404 -0.000003608 -0.000000907 7 7 0.000007051 -0.000002935 -0.000000167 8 7 -0.000001350 0.000001132 0.000000247 9 7 -0.000003557 -0.000007222 -0.000003244 10 6 0.000005939 -0.000004383 -0.000000822 11 6 0.000006318 -0.000000977 0.000000205 12 6 0.000003067 0.000000656 0.000000632 13 6 0.000000198 0.000000809 0.000000342 14 6 -0.000001006 0.000003090 0.000000995 15 6 -0.000003867 0.000003246 0.000000712 16 6 -0.000001002 0.000003071 0.000001031 17 6 -0.000000258 0.000003883 0.000001461 18 6 -0.000001106 0.000001538 0.000000430 19 6 -0.000003052 -0.000005839 -0.000002409 20 6 -0.000001616 -0.000000286 -0.000000298 21 6 -0.000000910 -0.000000090 -0.000000182 22 6 -0.000001522 -0.000001820 -0.000000849 23 6 -0.000002602 -0.000003881 -0.000001839 24 6 -0.000003361 -0.000004065 -0.000002152 25 6 -0.000002830 -0.000002300 -0.000001270 26 6 0.000000193 0.000000826 0.000000324 27 6 -0.000001189 -0.000000760 -0.000000417 28 6 -0.000001158 -0.000000636 -0.000000536 29 6 -0.000000012 0.000001068 0.000000459 30 6 0.000001327 0.000002702 0.000001241 31 6 0.000001455 0.000002559 0.000001073 32 1 0.000006295 -0.000006392 -0.000001553 33 1 0.000006580 0.000000891 0.000001194 34 1 -0.000001285 -0.000001130 -0.000000635 35 1 -0.000000071 0.000004562 0.000001704 36 1 0.000000088 0.000004551 0.000001740 37 1 0.000000116 0.000001427 0.000000536 38 1 -0.000000821 -0.000001743 -0.000000748 39 1 -0.000004263 -0.000005660 -0.000002693 40 1 -0.000003400 -0.000002450 -0.000001364 41 1 -0.000002145 -0.000002101 -0.000001047 42 1 -0.000000074 0.000001116 0.000000403 43 1 0.000002378 0.000004057 0.000001852 44 1 0.000003910 0.000002272 0.000001392 45 1 0.000002982 -0.000000006 0.000000382 46 1 -0.000004796 0.000001714 0.000000012 47 1 -0.000004744 0.000004865 0.000001218 48 1 -0.000003993 0.000003385 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007222 RMS 0.000002683 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 0.000000050 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= 2.73D-12 DEPred=-4.32D-11 R=-6.32D-02 Trust test=-6.32D-02 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.52485860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51564 0.48436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92499 0.00000 -0.00000 0.00000 -0.00000 2.92499 R19 2.05285 0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 -0.00000 0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 -0.00000 0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 -0.00000 1.78528 A8 1.95813 0.00000 -0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 0.00000 1.92738 A13 2.13889 0.00000 -0.00000 0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 0.00000 2.21683 A15 1.97149 -0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 -0.00000 0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 -0.00000 -0.00000 -0.00000 1.91379 A22 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 0.00000 -0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 -0.00000 0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 -0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 -0.00000 0.00000 1.94178 A28 1.91661 -0.00000 -0.00000 0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 -0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 -0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 -0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 -0.00000 0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 -0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 -0.00000 -0.00000 -0.00000 2.14660 A42 1.92941 -0.00000 -0.00000 0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 -0.00000 0.00000 2.10537 A44 2.24828 -0.00000 -0.00000 0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 -0.00000 0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 -0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 -0.00000 0.00000 2.11564 A49 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 0.00000 2.07557 A51 2.10835 0.00000 -0.00000 0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 -0.00000 0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 0.00000 2.07612 A54 2.08999 -0.00000 -0.00000 0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 -0.00000 0.00000 2.09994 A56 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 -0.00000 0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 0.00000 2.09436 A60 2.08984 -0.00000 -0.00000 0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A63 2.10825 0.00000 -0.00000 0.00000 -0.00000 2.10825 A64 2.08211 -0.00000 -0.00000 0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 0.00000 2.09281 A66 2.10358 0.00000 -0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 0.00000 -0.00000 0.00000 2.13474 A68 2.04485 0.00000 -0.00000 0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 0.00000 2.08940 A70 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.840589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902445 8.102865 6.706419 2 9 0 -1.699272 11.030198 3.033322 3 9 0 2.320431 9.171558 -0.074990 4 8 0 1.177584 8.315598 4.491141 5 7 0 1.079840 11.286283 4.981158 6 7 0 2.365009 11.070275 5.328362 7 7 0 2.159987 13.023987 4.212443 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576366 4.014610 12.029190 10 6 0 2.968602 12.139595 4.846951 11 6 0 0.978612 12.447411 4.314611 12 6 0 0.046891 10.313640 5.240530 13 6 0 0.063549 9.133603 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261724 7.089069 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170448 7.374834 8.072029 18 6 0 -0.877061 7.027926 7.795430 19 6 0 2.820370 4.524960 11.313525 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208792 6.272125 10.078869 22 6 0 0.686810 5.661123 10.934427 23 6 0 1.889665 5.153235 10.432870 24 6 0 2.180763 5.263844 9.070545 25 6 0 1.275259 5.874583 8.223255 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221019 9.172601 1.994429 28 6 0 1.316974 9.629085 0.693062 29 6 0 0.422667 10.534041 0.153057 30 6 0 -0.605851 11.000356 0.960018 31 6 0 -0.699047 10.542223 2.258828 32 1 0 4.029076 12.289091 4.964782 33 1 0 0.039477 12.822862 3.943770 34 1 0 0.993770 7.855465 5.327937 35 1 0 -2.085063 8.974375 4.124949 36 1 0 -2.727326 7.232073 8.981703 37 1 0 -1.126509 6.675023 10.482833 38 1 0 0.465378 5.580091 11.988530 39 1 0 3.109687 4.870408 8.684143 40 1 0 1.494092 5.955022 7.169075 41 1 0 1.937962 8.466335 2.381124 42 1 0 0.532954 10.865643 -0.868445 43 1 0 -1.330827 11.713261 0.596406 44 1 0 -0.907588 10.831380 5.208794 45 1 0 0.198779 9.920679 6.242960 46 1 0 -0.410925 6.452187 3.721430 47 1 0 -2.176948 6.517095 3.627397 48 1 0 -1.196984 7.386887 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848561 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647510 4.215518 4.784174 0.000000 5 N 5.382312 3.403396 5.619231 3.012415 0.000000 6 N 6.200858 4.667675 5.727419 3.114348 1.348655 7 N 7.487696 4.501044 5.766197 4.817854 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523118 9 N 9.328490 12.568870 13.216757 9.004157 10.429988 10 C 7.363560 5.129236 5.784019 4.237606 2.076915 11 C 6.297494 3.289567 5.639174 4.140366 1.342665 12 C 3.966730 2.904188 5.893054 2.414999 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753042 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242777 9.474710 4.991705 5.951244 18 C 2.538429 6.274702 8.761428 4.098535 5.466553 19 C 8.171747 11.458929 12.310121 7.975751 9.425700 20 C 3.975516 7.546836 9.489563 4.772257 6.241995 21 C 4.688368 8.631368 10.858385 6.109052 7.265605 22 C 6.059777 9.846207 11.670438 6.985916 8.199897 23 C 6.749154 10.108040 11.258224 6.768437 8.245682 24 C 6.283958 9.206170 9.946383 5.593792 7.362397 25 C 4.971845 7.897063 8.990178 4.460579 6.311567 26 C 5.203825 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603293 29 C 7.740385 3.611749 2.347312 4.930554 4.930345 30 C 6.833076 2.344152 3.602621 4.780941 4.369539 31 C 5.530506 1.355880 4.054957 3.669173 3.336037 32 H 8.282740 6.174894 6.167477 4.913653 3.115106 33 H 6.210114 2.658158 5.889414 4.680848 2.125935 34 H 4.140280 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011810 36 H 2.442511 7.132032 10.548229 6.048760 6.850949 37 H 4.410667 8.648169 11.383396 6.625761 7.510002 38 H 6.753319 10.704444 12.722750 8.012557 9.057674 39 H 7.106751 9.643696 9.790057 5.760523 7.680875 40 H 4.914959 7.284191 7.969028 3.583828 5.777623 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890151 43 H 7.268921 2.557516 4.499190 5.745015 5.021919 44 H 3.696908 2.323568 6.410420 3.345464 2.051494 45 H 3.624477 3.890424 6.706644 2.569672 2.057496 46 H 4.224047 4.805363 5.409999 2.566732 5.213231 47 H 3.538558 4.577029 6.401582 3.903018 5.931652 48 H 4.648391 3.725026 4.678876 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805656 12.011518 7.606903 0.000000 10 C 1.318912 1.355953 6.150979 10.861369 0.000000 11 C 2.201430 1.318532 5.760398 11.720717 2.082834 12 C 2.440058 3.587216 3.289150 9.910645 3.467768 13 C 3.199077 4.419372 2.954252 9.961466 4.224324 14 C 4.643877 5.818384 2.463369 10.008404 5.715313 15 C 5.691601 6.888964 3.133193 10.287413 6.727059 16 C 4.971022 6.463244 1.301480 8.865702 6.188441 17 C 6.461762 8.097037 2.300805 7.744424 7.714527 18 C 5.739166 7.616706 1.376340 6.843816 7.043566 19 C 8.880916 11.094816 6.465149 1.159381 9.991057 20 C 6.218576 8.288063 2.455724 5.377842 7.513927 21 C 7.225926 9.252768 3.729503 4.819497 8.479151 22 C 7.968891 10.078049 4.867718 3.501293 9.177937 23 C 7.829004 10.035713 5.070850 2.586439 9.009763 24 C 6.910319 9.155403 4.228682 3.501696 8.107736 25 C 6.046748 8.245201 2.849258 4.820761 7.315546 26 C 3.623590 4.165871 4.410381 11.311539 4.260272 27 C 4.003122 4.542513 5.168121 11.526013 4.471463 28 C 4.966026 4.962064 6.510772 12.850486 5.126923 29 C 5.553740 5.069194 7.179011 13.910117 5.576041 30 C 5.283307 4.724744 6.658580 13.741113 5.402113 31 C 4.369133 4.260263 5.336462 12.503955 4.764623 32 H 2.094474 2.144663 6.881642 10.889346 1.077422 33 H 3.224400 2.146904 6.089141 12.468718 3.140440 34 H 3.495039 5.414611 1.963203 8.144248 4.741844 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349188 8.954214 3.340512 7.705569 8.580417 37 H 7.620860 9.509374 4.075697 5.620147 8.854076 38 H 8.837904 10.897285 5.825664 3.482906 10.014758 39 H 7.089017 9.347668 4.861877 3.484182 8.221012 40 H 5.505681 7.691252 2.492031 5.632210 6.768706 41 H 3.955893 4.916830 4.920316 10.751158 4.542616 42 H 6.465193 5.755094 8.247496 14.918043 6.342010 43 H 6.038547 5.194180 7.413557 14.630733 6.060857 44 H 3.283483 3.900033 3.763834 10.634473 4.106971 45 H 2.617367 4.195219 2.695275 8.931417 3.813706 46 H 5.622701 7.073842 2.924820 9.532007 6.710783 47 H 6.652375 7.841615 3.442816 10.485857 7.718582 48 H 5.881066 6.795665 4.132942 11.228255 6.762006 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054489 4.644412 4.772422 3.903910 4.683081 18 C 6.703017 4.263463 4.238715 3.656582 4.326142 19 C 10.730429 8.836417 8.881911 8.881638 9.192110 20 C 7.544257 5.242697 5.250234 4.912801 5.438269 21 C 8.530577 6.309417 6.508925 6.131034 6.725376 22 C 9.484767 7.380777 7.568031 7.321333 7.829566 23 C 9.563896 7.548906 7.585635 7.508455 7.869295 24 C 8.698719 6.687515 6.542271 6.558382 6.808798 25 C 7.652944 5.487327 5.288063 5.200208 5.508605 26 C 3.288785 2.527655 1.516856 2.516161 3.004353 27 C 4.020744 3.635617 2.525752 3.555135 3.568257 28 C 4.601420 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106091 4.334196 5.072474 5.081262 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701133 4.708876 5.897310 34 H 4.702449 2.635687 1.919557 2.480673 3.010679 35 H 4.635089 2.753793 2.157521 1.089632 2.153933 36 H 7.919310 5.584686 5.822189 4.936930 5.688741 37 H 8.706260 6.488308 6.815138 6.306692 7.009522 38 H 10.310796 8.253310 8.534863 8.253694 8.805586 39 H 9.002514 7.132178 6.871168 7.025580 7.144472 40 H 7.110893 4.981087 4.553578 4.566514 4.737015 41 H 4.528542 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037552 43 H 4.438190 5.042315 4.676273 5.095198 5.453680 44 H 2.639862 1.086321 2.183123 2.664020 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182668 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723102 10.259294 6.735350 27 C 4.828303 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467167 7.875497 11.878827 8.740175 29 C 6.522820 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047373 31 C 4.499867 6.781644 6.560178 11.427218 7.714893 32 H 7.058356 8.499354 7.730628 10.101943 8.036096 33 H 5.474572 7.183823 7.018306 11.441234 8.011364 34 H 2.471885 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667712 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103296 6.269616 9.803105 6.921681 42 H 7.580029 9.971270 9.580133 13.922533 10.586927 43 H 6.474262 8.684001 8.601408 13.555839 9.809053 44 H 3.044833 4.662686 4.599770 9.536055 5.744251 45 H 2.631277 3.929384 3.454796 7.854754 4.314306 46 H 2.745179 4.782773 4.140801 8.473216 5.014658 47 H 2.699150 4.526645 4.395811 9.381810 5.560741 48 H 3.427842 5.713702 5.375103 10.150660 6.475181 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054215 9.000452 7.886268 6.675569 27 C 8.707197 9.619740 9.370682 8.140694 7.048272 28 C 10.084171 11.001244 10.734294 9.485973 8.414383 29 C 10.820555 11.834400 11.695286 10.506544 9.357647 30 C 10.279458 11.387151 11.408390 10.317627 9.086624 31 C 8.923403 10.050460 10.127072 9.085928 7.826822 32 H 8.961991 9.525616 9.241077 8.344318 7.703705 33 H 8.978487 10.028899 10.215419 9.381241 8.253468 34 H 5.150192 6.028440 5.845085 4.704526 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287242 9.088101 8.706870 7.420462 6.425484 42 H 11.895136 12.900328 12.735462 11.527313 10.398111 43 H 10.990088 12.148000 12.254042 11.213263 9.952420 44 H 6.707663 7.877597 8.207126 7.446374 6.198518 45 H 5.309638 6.355458 6.568330 5.797379 4.631551 46 H 6.363200 7.338810 7.212726 6.061521 4.841826 47 H 6.749455 7.894712 8.044372 7.084359 5.783811 48 H 7.780929 8.868503 8.852829 7.736648 6.467100 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140947 5.140106 5.716531 6.264111 6.259514 33 H 3.391214 4.303530 4.732791 4.444665 3.555383 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529092 9.938332 9.113070 37 H 8.325907 9.154331 10.513644 11.135360 10.472039 38 H 10.034672 10.647026 12.029429 12.830506 12.335108 39 H 8.102660 8.174852 9.471864 10.586607 10.537723 40 H 5.847109 6.099536 7.447741 8.446294 8.271490 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196982 5.175522 5.236265 4.262827 45 H 3.443816 4.433351 5.668929 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324400 47 H 3.996064 4.611342 5.522887 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720916 0.000000 33 H 2.930147 4.152623 0.000000 34 H 4.416303 5.385351 5.244199 0.000000 35 H 2.803854 7.005380 4.399699 3.489750 0.000000 36 H 7.763251 9.346553 8.018285 5.252160 5.199632 37 H 9.097924 9.409926 9.050680 5.697542 6.828509 38 H 10.983886 10.346191 10.833157 7.058330 8.936544 39 H 9.378733 8.349598 9.753915 4.965057 8.038298 40 H 7.068437 7.169761 7.725653 2.692916 5.585118 41 H 3.358287 5.065719 5.002543 3.154103 4.414042 42 H 3.376724 6.948065 5.218394 6.904250 5.946839 43 H 2.129348 6.938505 3.783358 6.532513 4.530010 44 H 2.971431 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705984 2.394658 3.255364 46 H 4.353230 7.438345 6.390446 2.554060 3.054014 47 H 4.500980 8.580167 6.691437 3.838818 2.508830 48 H 3.199624 7.596601 5.773590 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845195 10.139091 7.350624 5.424775 42 H 10.993529 12.213379 13.901203 11.568679 9.467825 43 H 9.609603 11.098065 13.062259 11.487136 9.183543 44 H 5.522798 6.718536 8.684808 7.984343 5.778376 45 H 4.826117 5.501563 7.205786 6.319652 4.273401 46 H 5.800380 6.802815 8.359031 6.286911 3.970204 47 H 5.429798 6.937245 8.818640 7.498718 5.131856 48 H 6.718277 8.072713 9.857309 7.990367 5.624813 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372014 6.437115 6.187963 4.651478 4.331314 47 H 4.720722 6.816599 6.074781 4.767089 4.906081 48 H 3.316140 5.104181 4.705443 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972800882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574294745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000139 0.000005384 0.000002052 2 9 0.000002816 0.000004136 0.000001925 3 9 -0.000002533 -0.000002216 -0.000001191 4 8 -0.000001023 -0.000001241 -0.000000592 5 7 0.000004522 -0.000001104 0.000000124 6 7 0.000004367 -0.000003598 -0.000000782 7 7 0.000006966 -0.000002909 -0.000000135 8 7 -0.000001370 0.000001213 0.000000208 9 7 -0.000003515 -0.000007253 -0.000003156 10 6 0.000006004 -0.000004504 -0.000000941 11 6 0.000006215 -0.000000894 0.000000495 12 6 0.000003044 0.000000568 0.000000611 13 6 0.000000239 0.000000731 0.000000248 14 6 -0.000001064 0.000003076 0.000001034 15 6 -0.000003848 0.000003283 0.000000736 16 6 -0.000000930 0.000003038 0.000000993 17 6 -0.000000350 0.000003825 0.000001396 18 6 -0.000001089 0.000001579 0.000000492 19 6 -0.000003391 -0.000005575 -0.000002815 20 6 -0.000001601 -0.000000292 -0.000000296 21 6 -0.000000891 -0.000000138 -0.000000093 22 6 -0.000001243 -0.000001967 -0.000000960 23 6 -0.000002527 -0.000003949 -0.000001746 24 6 -0.000003348 -0.000004104 -0.000001789 25 6 -0.000002753 -0.000002321 -0.000001249 26 6 0.000000185 0.000000882 0.000000310 27 6 -0.000001224 -0.000000744 -0.000000375 28 6 -0.000001180 -0.000000665 -0.000000383 29 6 -0.000000029 0.000001112 0.000000391 30 6 0.000001323 0.000002713 0.000001257 31 6 0.000001458 0.000002527 0.000001162 32 1 0.000006315 -0.000006390 -0.000001588 33 1 0.000006584 0.000000867 0.000001222 34 1 -0.000001257 -0.000001140 -0.000000589 35 1 -0.000000078 0.000004552 0.000001721 36 1 0.000000074 0.000004560 0.000001747 37 1 0.000000077 0.000001405 0.000000534 38 1 -0.000000854 -0.000001743 -0.000000797 39 1 -0.000004308 -0.000005604 -0.000002705 40 1 -0.000003388 -0.000002421 -0.000001393 41 1 -0.000002153 -0.000002108 -0.000001087 42 1 -0.000000081 0.000001124 0.000000390 43 1 0.000002388 0.000004060 0.000001846 44 1 0.000003887 0.000002248 0.000001367 45 1 0.000002980 0.000000051 0.000000423 46 1 -0.000004799 0.000001707 0.000000013 47 1 -0.000004751 0.000004844 0.000001205 48 1 -0.000004007 0.000003392 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007253 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000036 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= -3.05D-11 DEPred=-2.84D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.96440985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 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 0.000149 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.045268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902456 8.102837 6.706408 2 9 0 -1.699258 11.030211 3.033341 3 9 0 2.320415 9.171556 -0.075003 4 8 0 1.177581 8.315576 4.491128 5 7 0 1.079857 11.286269 4.981153 6 7 0 2.365034 11.070247 5.328318 7 7 0 2.159991 13.023983 4.212443 8 7 0 -0.480230 7.326223 6.511742 9 7 0 3.576370 4.014651 12.029213 10 6 0 2.968620 12.139573 4.846910 11 6 0 0.978616 12.447410 4.314632 12 6 0 0.046910 10.313625 5.240534 13 6 0 0.063552 9.133593 4.239013 14 6 0 -1.257829 8.318819 4.395545 15 6 0 -1.261740 7.089074 3.486851 16 6 0 -1.427507 7.895015 5.823999 17 6 0 -2.170460 7.374807 8.072019 18 6 0 -0.877067 7.027916 7.795427 19 6 0 2.820373 4.524992 11.313543 20 6 0 0.069199 6.385526 8.712606 21 6 0 -0.208815 6.272096 10.078864 22 6 0 0.686789 5.661104 10.934427 23 6 0 1.889665 5.153255 10.432883 24 6 0 2.180782 5.263893 9.070564 25 6 0 1.275276 5.874621 8.223269 26 6 0 0.192238 9.629924 2.811446 27 6 0 1.221012 9.172595 1.994422 28 6 0 1.316964 9.629087 0.693057 29 6 0 0.422664 10.534055 0.153062 30 6 0 -0.605847 11.000374 0.960032 31 6 0 -0.699041 10.542233 2.258838 32 1 0 4.029098 12.289061 4.964714 33 1 0 0.039474 12.822875 3.943825 34 1 0 0.993770 7.855448 5.327927 35 1 0 -2.085062 8.974384 4.124955 36 1 0 -2.727343 7.232037 8.981688 37 1 0 -1.126549 6.674962 10.482820 38 1 0 0.465342 5.580050 11.988526 39 1 0 3.109723 4.870487 8.684171 40 1 0 1.494125 5.955081 7.169093 41 1 0 1.937950 8.466320 2.381108 42 1 0 0.532949 10.865663 -0.868438 43 1 0 -1.330817 11.713288 0.596427 44 1 0 -0.907569 10.831368 5.208812 45 1 0 0.198809 9.920659 6.242960 46 1 0 -0.410946 6.452184 3.721417 47 1 0 -2.176969 6.517108 3.627391 48 1 0 -1.197001 7.386896 2.441872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848569 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647518 4.215517 4.784174 0.000000 5 N 5.382338 3.403382 5.619226 3.012423 0.000000 6 N 6.200896 4.667653 5.727380 3.114344 1.348655 7 N 7.487717 4.501023 5.766205 4.817872 2.185693 8 N 2.551119 5.225403 7.391486 2.794644 4.523112 9 N 9.328490 12.568852 13.216775 9.004159 10.429965 10 C 7.363593 5.129210 5.783989 4.237612 2.076915 11 C 6.297510 3.289554 5.639196 4.140385 1.342665 12 C 3.966753 2.904186 5.893053 2.415000 1.442322 13 C 3.993457 2.856274 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437287 3.822757 15 C 3.753027 3.991197 5.464006 2.909152 5.033136 16 C 1.731274 4.206077 7.104555 2.956332 4.300915 17 C 1.711941 6.242779 9.474715 4.991714 5.951265 18 C 2.538429 6.274697 8.761435 4.098541 5.466558 19 C 8.171747 11.458913 12.310138 7.975753 9.425679 20 C 3.975516 7.546827 9.489573 4.772262 6.241992 21 C 4.688366 8.631366 10.858401 6.109067 7.265622 22 C 6.059776 9.846202 11.670456 6.985929 8.199906 23 C 6.749154 10.108026 11.258239 6.768440 8.245666 24 C 6.283960 9.206150 9.946392 5.593784 7.362360 25 C 4.971847 7.897044 8.990184 4.460569 6.311532 26 C 5.203831 2.363852 3.615359 2.349414 2.870361 27 C 6.352180 3.613594 2.343332 2.640059 3.661708 28 C 7.502889 4.066654 1.343935 4.021204 4.603286 29 C 7.740387 3.611749 2.347312 4.930554 4.930334 30 C 6.833080 2.344152 3.602621 4.780941 4.369525 31 C 5.530512 1.355880 4.054957 3.669173 3.336025 32 H 8.282778 6.174865 6.167429 4.913656 3.115106 33 H 6.210118 2.658159 5.889464 4.680873 2.125936 34 H 4.140289 4.753593 5.716972 0.972490 3.449377 35 H 2.844579 2.359426 6.089888 3.348574 4.011807 36 H 2.442511 7.132035 10.548234 6.048770 6.850975 37 H 4.410665 8.648175 11.383416 6.625783 7.510041 38 H 6.753317 10.704442 12.722772 8.012575 9.057695 39 H 7.106753 9.643670 9.790062 5.760505 7.680818 40 H 4.914963 7.284166 7.969027 3.583802 5.777566 41 H 6.501529 4.497581 2.583818 2.247903 3.930480 42 H 8.764331 4.498189 2.587387 5.970213 5.890138 43 H 7.268925 2.557517 4.499190 5.745015 5.021903 44 H 3.696924 2.323571 6.410425 3.345464 2.051493 45 H 3.624514 3.890426 6.706640 2.569670 2.057497 46 H 4.224032 4.805365 5.410002 2.566730 5.213234 47 H 3.538533 4.577031 6.401583 3.903016 5.931651 48 H 4.648378 3.725029 4.678876 3.271168 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849096 6.687452 0.000000 9 N 9.805650 12.011498 7.606905 0.000000 10 C 1.318912 1.355953 6.150981 10.861363 0.000000 11 C 2.201430 1.318532 5.760389 11.720687 2.082834 12 C 2.440058 3.587216 3.289137 9.910617 3.467768 13 C 3.199067 4.419377 2.954248 9.961460 4.224320 14 C 4.643873 5.818384 2.463371 10.008408 5.715310 15 C 5.691593 6.888967 3.133204 10.287437 6.727054 16 C 4.971033 6.463248 1.301479 8.865703 6.188450 17 C 6.461802 8.097057 2.300805 7.744424 7.714562 18 C 5.739188 7.616712 1.376340 6.843816 7.043585 19 C 8.880913 11.094799 6.465150 1.159381 9.991055 20 C 6.218591 8.288063 2.455725 5.377842 7.513941 21 C 7.225970 9.252790 3.729505 4.819496 8.479194 22 C 7.968927 10.078064 4.867720 3.501292 9.177972 23 C 7.829007 10.035701 5.070851 2.586439 9.009765 24 C 6.910290 9.155369 4.228683 3.501696 8.107708 25 C 6.046722 8.245169 2.849258 4.820761 7.315520 26 C 3.623564 4.165871 4.410379 11.311537 4.260252 27 C 4.003090 4.542520 5.168123 11.526020 4.471441 28 C 4.965988 4.962065 6.510775 12.850496 5.126891 29 C 5.553699 5.069184 7.179012 13.910121 5.576002 30 C 5.283270 4.724726 6.658578 13.741108 5.402075 31 C 4.369102 4.260249 5.336459 12.503947 4.764593 32 H 2.094475 2.144663 6.881649 10.889351 1.077422 33 H 3.224400 2.146904 6.089127 12.468679 3.140440 34 H 3.495039 5.414622 1.963205 8.144248 4.741850 35 H 5.063998 5.867485 3.314917 10.914580 6.006608 36 H 7.349237 8.954238 3.340512 7.705568 8.580460 37 H 7.620930 9.509419 4.075700 5.620146 8.854144 38 H 8.837956 10.897313 5.825666 3.482905 10.014810 39 H 7.088959 9.347611 4.861877 3.484182 8.220955 40 H 5.505620 7.691198 2.492030 5.632209 6.768649 41 H 3.955867 4.916847 4.920320 10.751172 4.542604 42 H 6.465150 5.755081 8.247498 14.918049 6.341967 43 H 6.038510 5.194154 7.413554 14.630724 6.060816 44 H 3.283485 3.900030 3.763813 10.634435 4.106971 45 H 2.617376 4.195218 2.695262 8.931382 3.813711 46 H 5.622695 7.073851 2.924834 9.532037 6.710782 47 H 6.652369 7.841616 3.442829 10.485887 7.718577 48 H 5.881049 6.795666 4.132951 11.228278 6.761993 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438669 1.547836 0.000000 14 C 4.696116 2.528953 1.560259 0.000000 15 C 5.866531 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892061 2.503900 1.499627 2.477757 17 C 7.054498 4.644426 4.772429 3.903910 4.683074 18 C 6.703015 4.263460 4.238717 3.656583 4.326146 19 C 10.730402 8.836392 8.881905 8.881641 9.192131 20 C 7.544247 5.242685 5.250232 4.912804 5.438281 21 C 8.530584 6.309421 6.508933 6.131037 6.725381 22 C 9.484766 7.380773 7.568036 7.321336 7.829576 23 C 9.563874 7.548884 7.585631 7.508459 7.869314 24 C 8.698679 6.687476 6.542257 6.558385 6.808825 25 C 7.652908 5.487290 5.288050 5.200211 5.508630 26 C 3.288797 2.527654 1.516856 2.516161 3.004354 27 C 4.020764 3.635617 2.525752 3.555134 3.568257 28 C 4.601438 4.770868 3.793463 4.696252 4.572381 29 C 4.613966 5.106090 4.334195 5.072474 5.081265 30 C 3.982183 4.384109 3.832060 4.406651 4.702476 31 C 3.266577 3.082079 2.546941 3.133900 3.707958 32 H 3.122998 4.453790 5.119490 6.636142 7.564186 33 H 1.077247 2.824507 3.701150 4.708881 5.897325 34 H 4.702458 2.635682 1.919556 2.480675 3.010684 35 H 4.635085 2.753795 2.157521 1.089632 2.153933 36 H 7.919322 5.584703 5.822197 4.936929 5.688732 37 H 8.706286 6.488331 6.815155 6.306696 7.009519 38 H 10.310806 8.253315 8.534873 8.253698 8.805592 39 H 9.002458 7.132126 6.871147 7.025583 7.144505 40 H 7.110839 4.981032 4.553553 4.566517 4.737050 41 H 4.528567 3.894212 2.722211 3.780572 3.654790 42 H 5.437348 6.153090 5.413544 6.115785 6.037555 43 H 4.438183 5.042312 4.676272 5.095198 5.453684 44 H 2.639857 1.086321 2.183123 2.664017 4.134652 45 H 3.272769 1.087361 2.157214 2.846160 4.212744 46 H 6.182680 4.174695 2.771824 2.157773 1.088349 47 H 6.752667 4.686301 3.498573 2.163572 1.088366 48 H 5.818019 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586466 2.530831 1.466050 4.218461 0.000000 21 C 4.714123 3.015203 2.496380 3.708474 1.398864 22 C 5.964652 4.392497 3.763927 2.446765 2.417166 23 C 6.305766 5.195535 4.257386 1.427058 2.791404 24 C 5.521117 4.938255 3.753424 2.446632 2.417639 25 C 4.140474 3.761188 2.479056 3.709261 1.398247 26 C 3.835227 6.192053 5.723104 10.259293 6.735351 27 C 4.828305 7.188276 6.530945 10.535853 7.363995 28 C 6.071713 8.467171 7.875501 11.878836 8.740182 29 C 6.522821 8.911511 8.508117 12.900162 9.518457 30 C 5.828942 8.134686 7.910538 12.683247 9.047371 31 C 4.499867 6.781647 6.560177 11.427211 7.714890 32 H 7.058368 8.499398 7.730655 10.101951 8.036120 33 H 5.474568 7.183817 7.018292 11.441198 8.011343 34 H 2.471889 4.215852 3.205214 7.089148 3.804150 35 H 2.117586 4.259725 4.326702 9.774261 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825320 2.718731 2.721930 4.570631 2.155747 38 H 6.851520 5.050508 4.634701 2.667380 3.396670 39 H 6.157500 5.875941 4.619400 2.667713 3.397195 40 H 3.756135 4.032379 2.676904 4.580453 2.144324 41 H 4.848319 7.103302 6.269623 9.803118 6.921691 42 H 7.580030 9.971272 9.580135 13.922539 10.586931 43 H 6.474262 8.684002 8.601406 13.555831 9.809050 44 H 3.044825 4.662688 4.599755 9.536019 5.744228 45 H 2.631286 3.929409 3.454797 7.854721 4.314292 46 H 2.745179 4.782767 4.140808 8.473244 5.014673 47 H 2.699150 4.526633 4.395816 9.381838 5.560755 48 H 3.427842 5.713696 5.375107 10.150682 6.475192 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397462 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015686 9.054222 9.000451 7.886260 6.675560 27 C 8.707210 9.619753 9.370689 8.140694 7.048270 28 C 10.084184 11.001258 10.734303 9.485975 8.414383 29 C 10.820564 11.834409 11.695290 10.506542 9.357644 30 C 10.279463 11.387154 11.408387 10.317619 9.086616 31 C 8.923407 10.050462 10.127067 9.085916 7.826810 32 H 8.962048 9.525666 9.241091 8.344296 7.703685 33 H 8.978477 10.028883 10.215387 9.381197 8.253428 34 H 5.150206 6.028451 5.845087 4.704518 3.519364 35 H 6.802331 8.064111 8.377913 7.511606 6.139754 36 H 2.910028 4.235247 5.267263 5.288779 4.294035 37 H 1.080610 2.126042 3.378703 3.863162 3.393359 38 H 2.140145 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287259 9.088119 8.706882 7.420467 6.425487 42 H 11.895146 12.900338 12.735467 11.527313 10.398110 43 H 10.990090 12.148000 12.254036 11.213252 9.952410 44 H 6.707654 7.877580 8.207094 7.446329 6.198476 45 H 5.309645 6.355454 6.568302 5.797330 4.631504 46 H 6.363208 7.338824 7.212752 6.061556 4.841858 47 H 6.749457 7.894722 8.044397 7.084397 5.783846 48 H 7.780935 8.868513 8.852848 7.736674 6.467123 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817366 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140921 5.140072 5.716484 6.264057 6.259465 33 H 3.391246 4.303574 4.732838 4.444706 3.555414 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709452 3.938093 4.876509 4.949464 4.038496 36 H 7.235033 8.256946 9.529097 9.938335 9.113073 37 H 8.325922 9.154350 10.513662 11.135375 10.472050 38 H 10.034683 10.647043 12.029446 12.830518 12.335114 39 H 8.102645 8.174846 9.471861 10.586600 10.537709 40 H 5.847091 6.099526 7.447735 8.446285 8.271476 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896752 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898345 4.196985 5.175526 5.236270 4.262832 45 H 3.443814 4.433348 5.668925 6.124804 5.451843 46 H 3.360047 3.611985 4.716922 5.485411 5.324404 47 H 3.996065 4.611342 5.522889 5.913114 5.448202 48 H 2.664160 3.039033 3.795497 4.215041 3.950005 31 32 33 34 35 31 C 0.000000 32 H 5.720880 0.000000 33 H 2.930172 4.152622 0.000000 34 H 4.416303 5.385357 5.244211 0.000000 35 H 2.803854 7.005371 4.399697 3.489751 0.000000 36 H 7.763254 9.346607 8.018280 5.252171 5.199631 37 H 9.097935 9.410011 9.050685 5.697563 6.828509 38 H 10.983891 10.346261 10.833147 7.058346 8.936544 39 H 9.378714 8.349542 9.753860 4.965040 8.038296 40 H 7.068418 7.169706 7.725604 2.692887 5.585118 41 H 3.358287 5.065695 5.002586 3.154106 4.414041 42 H 3.376724 6.948005 5.218435 6.904252 5.946838 43 H 2.129348 6.938453 3.783378 6.532513 4.530009 44 H 2.971435 5.153167 2.542278 3.533465 2.451454 45 H 4.131067 4.681277 3.705977 2.394650 3.255372 46 H 4.353233 7.438341 6.390465 2.554065 3.054014 47 H 4.500982 8.580160 6.691446 3.838823 2.508829 48 H 3.199628 7.596583 5.773612 3.653537 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264127 0.000000 38 H 4.686510 2.449510 0.000000 39 H 6.303711 4.943407 4.291269 0.000000 40 H 4.768323 4.285667 4.942264 2.466163 0.000000 41 H 8.176556 8.845217 10.139112 7.350623 5.424767 42 H 10.993531 12.213393 13.901215 11.568675 9.467818 43 H 9.609604 11.098073 13.062262 11.487120 9.183528 44 H 5.522803 6.718543 8.684799 7.984288 5.778322 45 H 4.826146 5.501594 7.205793 6.319586 4.273333 46 H 5.800372 6.802815 8.359042 6.286954 3.970249 47 H 5.429783 6.937234 8.818643 7.498766 5.131906 48 H 6.718268 8.072711 9.857316 7.990399 5.624845 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656860 6.245737 4.714978 0.000000 45 H 4.478127 7.181689 6.118546 1.767179 0.000000 46 H 3.372015 6.437120 6.187967 4.651476 4.331316 47 H 4.720721 6.816602 6.074784 4.767086 4.906086 48 H 3.316138 5.104184 4.705448 4.427653 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389281 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974419956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575913786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000097 0.000005407 0.000002058 2 9 0.000002776 0.000004126 0.000001967 3 9 -0.000002572 -0.000002199 -0.000001141 4 8 -0.000000967 -0.000001273 -0.000000567 5 7 0.000004386 -0.000001375 0.000000333 6 7 0.000004339 -0.000003498 -0.000000830 7 7 0.000007269 -0.000002906 -0.000000193 8 7 -0.000001399 0.000001135 0.000000284 9 7 -0.000003566 -0.000007234 -0.000003233 10 6 0.000005949 -0.000004396 -0.000000868 11 6 0.000006151 -0.000000994 0.000000356 12 6 0.000003051 0.000000649 0.000000611 13 6 0.000000244 0.000000894 0.000000377 14 6 -0.000001030 0.000003054 0.000000997 15 6 -0.000003850 0.000003232 0.000000705 16 6 -0.000000934 0.000003049 0.000001041 17 6 -0.000000190 0.000003837 0.000001444 18 6 -0.000001105 0.000001556 0.000000461 19 6 -0.000002937 -0.000005883 -0.000002351 20 6 -0.000001608 -0.000000274 -0.000000359 21 6 -0.000000881 -0.000000092 -0.000000203 22 6 -0.000001576 -0.000001793 -0.000000817 23 6 -0.000002691 -0.000003849 -0.000001840 24 6 -0.000003346 -0.000004060 -0.000002252 25 6 -0.000002887 -0.000002280 -0.000001254 26 6 0.000000138 0.000000853 0.000000364 27 6 -0.000001171 -0.000000752 -0.000000444 28 6 -0.000001243 -0.000000569 -0.000000522 29 6 0.000000021 0.000001039 0.000000452 30 6 0.000001363 0.000002679 0.000001223 31 6 0.000001490 0.000002532 0.000001109 32 1 0.000006269 -0.000006394 -0.000001563 33 1 0.000006526 0.000000906 0.000001153 34 1 -0.000001271 -0.000001117 -0.000000634 35 1 -0.000000087 0.000004561 0.000001710 36 1 0.000000081 0.000004563 0.000001731 37 1 0.000000110 0.000001428 0.000000543 38 1 -0.000000810 -0.000001741 -0.000000757 39 1 -0.000004254 -0.000005674 -0.000002690 40 1 -0.000003396 -0.000002459 -0.000001345 41 1 -0.000002129 -0.000002115 -0.000001056 42 1 -0.000000085 0.000001109 0.000000429 43 1 0.000002366 0.000004065 0.000001841 44 1 0.000003942 0.000002241 0.000001389 45 1 0.000002978 0.000000040 0.000000354 46 1 -0.000004811 0.000001723 0.000000013 47 1 -0.000004746 0.000004861 0.000001214 48 1 -0.000004001 0.000003389 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007269 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000057 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= 2.77D-11 DEPred=-1.05D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.01487235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31196 0.68804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 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-0.00000 0.00000 -3.14062 D97 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D98 -3.13371 0.00000 0.00000 -0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 -0.00000 0.00000 -3.11924 D108 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 -0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 -0.00000 0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12256 0.00000 -0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 -0.00000 0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.527937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902449 8.102855 6.706415 2 9 0 -1.699267 11.030203 3.033329 3 9 0 2.320425 9.171557 -0.074995 4 8 0 1.177583 8.315591 4.491137 5 7 0 1.079846 11.286278 4.981157 6 7 0 2.365017 11.070265 5.328349 7 7 0 2.159990 13.023985 4.212444 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576368 4.014625 12.029198 10 6 0 2.968609 12.139587 4.846939 11 6 0 0.978615 12.447410 4.314617 12 6 0 0.046897 10.313635 5.240531 13 6 0 0.063550 9.133600 4.239014 14 6 0 -1.257828 8.318818 4.395546 15 6 0 -1.261729 7.089071 3.486855 16 6 0 -1.427506 7.895018 5.824000 17 6 0 -2.170452 7.374824 8.072026 18 6 0 -0.877063 7.027922 7.795429 19 6 0 2.820371 4.524972 11.313531 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208800 6.272115 10.078867 22 6 0 0.686803 5.661117 10.934427 23 6 0 1.889665 5.153243 10.432874 24 6 0 2.180769 5.263861 9.070551 25 6 0 1.275265 5.874597 8.223260 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221016 9.172599 1.994427 28 6 0 1.316970 9.629085 0.693060 29 6 0 0.422666 10.534045 0.153058 30 6 0 -0.605850 11.000362 0.960023 31 6 0 -0.699046 10.542227 2.258831 32 1 0 4.029084 12.289080 4.964762 33 1 0 0.039478 12.822866 3.943787 34 1 0 0.993770 7.855459 5.327933 35 1 0 -2.085063 8.974378 4.124951 36 1 0 -2.727332 7.232061 8.981698 37 1 0 -1.126523 6.675002 10.482828 38 1 0 0.465366 5.580077 11.988528 39 1 0 3.109700 4.870436 8.684152 40 1 0 1.494103 5.955043 7.169081 41 1 0 1.937958 8.466330 2.381118 42 1 0 0.532951 10.865650 -0.868443 43 1 0 -1.330824 11.713270 0.596413 44 1 0 -0.907582 10.831376 5.208800 45 1 0 0.198788 9.920672 6.242960 46 1 0 -0.410932 6.452186 3.721426 47 1 0 -2.176955 6.517099 3.627394 48 1 0 -1.196989 7.386890 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848564 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647513 4.215518 4.784174 0.000000 5 N 5.382320 3.403392 5.619230 3.012417 0.000000 6 N 6.200870 4.667669 5.727408 3.114346 1.348655 7 N 7.487703 4.501038 5.766200 4.817859 2.185693 8 N 2.551119 5.225408 7.391483 2.794644 4.523116 9 N 9.328490 12.568863 13.216763 9.004157 10.429979 10 C 7.363571 5.129228 5.784010 4.237607 2.076915 11 C 6.297500 3.289564 5.639181 4.140371 1.342665 12 C 3.966738 2.904187 5.893054 2.415000 1.442322 13 C 3.993451 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753037 3.991196 5.464005 2.909154 5.033136 16 C 1.731274 4.206077 7.104553 2.956331 4.300912 17 C 1.711941 6.242778 9.474712 4.991708 5.951250 18 C 2.538429 6.274700 8.761430 4.098537 5.466554 19 C 8.171747 11.458923 12.310127 7.975752 9.425692 20 C 3.975516 7.546832 9.489567 4.772259 6.241993 21 C 4.688367 8.631367 10.858391 6.109057 7.265610 22 C 6.059777 9.846205 11.670444 6.985920 8.199899 23 C 6.749154 10.108035 11.258229 6.768438 8.245675 24 C 6.283959 9.206163 9.946386 5.593789 7.362383 25 C 4.971846 7.897056 8.990180 4.460576 6.311554 26 C 5.203827 2.363852 3.615359 2.349414 2.870365 27 C 6.352177 3.613594 2.343332 2.640059 3.661711 28 C 7.502887 4.066654 1.343935 4.021204 4.603291 29 C 7.740385 3.611749 2.347312 4.930554 4.930342 30 C 6.833077 2.344152 3.602621 4.780941 4.369535 31 C 5.530508 1.355880 4.054957 3.669173 3.336034 32 H 8.282752 6.174886 6.167464 4.913654 3.115106 33 H 6.210117 2.658159 5.889429 4.680855 2.125936 34 H 4.140283 4.753594 5.716971 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348574 4.011810 36 H 2.442511 7.132033 10.548231 6.048764 6.850957 37 H 4.410666 8.648171 11.383403 6.625768 7.510015 38 H 6.753318 10.704443 12.722757 8.012563 9.057680 39 H 7.106751 9.643687 9.790059 5.760516 7.680854 40 H 4.914960 7.284182 7.969028 3.583819 5.777603 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498189 2.587387 5.970213 5.890147 43 H 7.268922 2.557516 4.499190 5.745015 5.021915 44 H 3.696914 2.323569 6.410422 3.345464 2.051493 45 H 3.624489 3.890425 6.706643 2.569671 2.057496 46 H 4.224042 4.805364 5.410000 2.566732 5.213232 47 H 3.538549 4.577030 6.401582 3.903018 5.931651 48 H 4.648387 3.725028 4.678875 3.271170 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687454 0.000000 9 N 9.805651 12.011509 7.606904 0.000000 10 C 1.318912 1.355953 6.150979 10.861363 0.000000 11 C 2.201429 1.318532 5.760395 11.720705 2.082834 12 C 2.440057 3.587216 3.289146 9.910635 3.467768 13 C 3.199074 4.419374 2.954251 9.961463 4.224323 14 C 4.643876 5.818384 2.463370 10.008405 5.715312 15 C 5.691599 6.888965 3.133196 10.287421 6.727057 16 C 4.971025 6.463246 1.301480 8.865702 6.188444 17 C 6.461774 8.097044 2.300805 7.744424 7.714538 18 C 5.739172 7.616708 1.376340 6.843816 7.043571 19 C 8.880913 11.094808 6.465149 1.159381 9.991053 20 C 6.218579 8.288062 2.455724 5.377841 7.513930 21 C 7.225939 9.252774 3.729504 4.819497 8.479164 22 C 7.968901 10.078053 4.867718 3.501292 9.177947 23 C 7.829003 10.035707 5.070850 2.586439 9.009761 24 C 6.910307 9.155390 4.228682 3.501696 8.107724 25 C 6.046737 8.245188 2.849258 4.820761 7.315535 26 C 3.623583 4.165871 4.410380 11.311538 4.260267 27 C 4.003113 4.542515 5.168121 11.526015 4.471457 28 C 4.966015 4.962065 6.510773 12.850489 5.126914 29 C 5.553728 5.069192 7.179011 13.910118 5.576030 30 C 5.283296 4.724739 6.658579 13.741111 5.402103 31 C 4.369124 4.260259 5.336461 12.503952 4.764615 32 H 2.094474 2.144663 6.881643 10.889344 1.077422 33 H 3.224400 2.146904 6.089137 12.468704 3.140440 34 H 3.495038 5.414614 1.963204 8.144248 4.741845 35 H 5.064002 5.867490 3.314918 10.914581 6.006614 36 H 7.349203 8.954222 3.340512 7.705568 8.580430 37 H 7.620882 9.509389 4.075698 5.620146 8.854097 38 H 8.837919 10.897293 5.825665 3.482905 10.014773 39 H 7.088995 9.347646 4.861877 3.484182 8.220990 40 H 5.505659 7.691232 2.492030 5.632210 6.768685 41 H 3.955885 4.916836 4.920317 10.751163 4.542613 42 H 6.465181 5.755091 8.247497 14.918045 6.341998 43 H 6.038536 5.194173 7.413556 14.630729 6.060845 44 H 3.283483 3.900033 3.763827 10.634460 4.106971 45 H 2.617370 4.195218 2.695271 8.931405 3.813707 46 H 5.622699 7.073844 2.924825 9.532017 6.710783 47 H 6.652373 7.841615 3.442820 10.485867 7.718580 48 H 5.881061 6.795665 4.132945 11.228262 6.762002 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438662 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866526 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054492 4.644417 4.772424 3.903910 4.683078 18 C 6.703016 4.263462 4.238716 3.656583 4.326143 19 C 10.730419 8.836408 8.881909 8.881639 9.192117 20 C 7.544253 5.242693 5.250233 4.912802 5.438273 21 C 8.530580 6.309418 6.508928 6.131035 6.725377 22 C 9.484766 7.380776 7.568033 7.321334 7.829569 23 C 9.563888 7.548899 7.585634 7.508456 7.869301 24 C 8.698704 6.687502 6.542266 6.558383 6.808807 25 C 7.652931 5.487314 5.288059 5.200209 5.508613 26 C 3.288789 2.527655 1.516856 2.516160 3.004353 27 C 4.020750 3.635617 2.525752 3.555134 3.568257 28 C 4.601426 4.770869 3.793463 4.696252 4.572379 29 C 4.613959 5.106091 4.334196 5.072474 5.081263 30 C 3.982183 4.384111 3.832060 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119495 6.636145 7.564192 33 H 1.077247 2.824507 3.701138 4.708878 5.897315 34 H 4.702451 2.635685 1.919556 2.480673 3.010680 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919315 5.584691 5.822192 4.936930 5.688738 37 H 8.706269 6.488316 6.815144 6.306694 7.009521 38 H 10.310800 8.253312 8.534866 8.253695 8.805588 39 H 9.002494 7.132160 6.871161 7.025581 7.144483 40 H 7.110873 4.981068 4.553570 4.566515 4.737027 41 H 4.528549 3.894212 2.722211 3.780572 3.654790 42 H 5.437343 6.153091 5.413544 6.115784 6.037553 43 H 4.438188 5.042314 4.676272 5.095198 5.453682 44 H 2.639861 1.086321 2.183123 2.664020 4.134654 45 H 3.272772 1.087361 2.157213 2.846156 4.212741 46 H 6.182671 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818013 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763926 2.446765 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709261 1.398247 26 C 3.835226 6.192050 5.723103 10.259293 6.735350 27 C 4.828304 7.188273 6.530942 10.535848 7.363991 28 C 6.071712 8.467169 7.875498 11.878830 8.740177 29 C 6.522820 8.911509 8.508115 12.900160 9.518455 30 C 5.828942 8.134685 7.910538 12.683250 9.047372 31 C 4.499867 6.781645 6.560178 11.427215 7.714892 32 H 7.058360 8.499367 7.730636 10.101942 8.036102 33 H 5.474571 7.183822 7.018302 11.441221 8.011357 34 H 2.471887 4.215846 3.205209 7.089147 3.804147 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718733 2.721930 4.570631 2.155747 38 H 6.851519 5.050510 4.634702 2.667380 3.396670 39 H 6.157499 5.875940 4.619400 2.667712 3.397195 40 H 3.756134 4.032376 2.676903 4.580454 2.144324 41 H 4.848317 7.103298 6.269618 9.803110 6.921684 42 H 7.580029 9.971270 9.580134 13.922535 10.586928 43 H 6.474262 8.684001 8.601407 13.555836 9.809052 44 H 3.044831 4.662687 4.599765 9.536043 5.744244 45 H 2.631280 3.929392 3.454796 7.854742 4.314301 46 H 2.745179 4.782771 4.140803 8.473225 5.014662 47 H 2.699150 4.526641 4.395812 9.381820 5.560746 48 H 3.427842 5.713700 5.375104 10.150667 6.475185 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015681 9.054218 9.000451 7.886265 6.675566 27 C 8.707202 9.619745 9.370684 8.140694 7.048271 28 C 10.084176 11.001249 10.734297 9.485974 8.414383 29 C 10.820558 11.834403 11.695287 10.506543 9.357646 30 C 10.279460 11.387152 11.408388 10.317624 9.086621 31 C 8.923405 10.050461 10.127070 9.085923 7.826818 32 H 8.962008 9.525630 9.241079 8.344307 7.703695 33 H 8.978484 10.028894 10.215408 9.381225 8.253454 34 H 5.150197 6.028444 5.845086 4.704523 3.519371 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910031 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287248 9.088107 8.706874 7.420463 6.425485 42 H 11.895140 12.900332 12.735464 11.527313 10.398110 43 H 10.990088 12.148000 12.254039 11.213259 9.952417 44 H 6.707661 7.877591 8.207116 7.446359 6.198504 45 H 5.309640 6.355457 6.568320 5.797362 4.631535 46 H 6.363202 7.338814 7.212735 6.061532 4.841836 47 H 6.749455 7.894715 8.044381 7.084372 5.783823 48 H 7.780931 8.868506 8.852835 7.736656 6.467107 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140940 5.140096 5.716518 6.264096 6.259500 33 H 3.391223 4.303543 4.732805 4.444677 3.555392 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938094 4.876509 4.949464 4.038496 36 H 7.235030 8.256943 9.529094 9.938333 9.113071 37 H 8.325912 9.154338 10.513650 11.135365 10.472043 38 H 10.034676 10.647032 12.029435 12.830510 12.335110 39 H 8.102655 8.174850 9.471863 10.586605 10.537718 40 H 5.847102 6.099532 7.447739 8.446290 8.271485 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668928 6.124806 5.451844 46 H 3.360046 3.611984 4.716920 5.485409 5.324401 47 H 3.996064 4.611341 5.522887 5.913112 5.448201 48 H 2.664159 3.039032 3.795496 4.215039 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720906 0.000000 33 H 2.930155 4.152622 0.000000 34 H 4.416303 5.385352 5.244203 0.000000 35 H 2.803854 7.005378 4.399699 3.489750 0.000000 36 H 7.763252 9.346570 8.018285 5.252164 5.199632 37 H 9.097928 9.409953 9.050683 5.697549 6.828509 38 H 10.983888 10.346211 10.833154 7.058336 8.936544 39 H 9.378726 8.349576 9.753895 4.965051 8.038297 40 H 7.068430 7.169740 7.725636 2.692906 5.585118 41 H 3.358287 5.065712 5.002556 3.154104 4.414041 42 H 3.376724 6.948048 5.218406 6.904251 5.946838 43 H 2.129348 6.938490 3.783364 6.532513 4.530009 44 H 2.971432 5.153166 2.542284 3.533470 2.451455 45 H 4.131067 4.681272 3.705982 2.394655 3.255366 46 H 4.353231 7.438343 6.390452 2.554061 3.054014 47 H 4.500981 8.580165 6.691440 3.838819 2.508829 48 H 3.199626 7.596596 5.773597 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264133 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303709 4.943407 4.291269 0.000000 40 H 4.768320 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845202 10.139098 7.350624 5.424772 42 H 10.993529 12.213384 13.901207 11.568678 9.467823 43 H 9.609603 11.098067 13.062260 11.487130 9.183537 44 H 5.522800 6.718539 8.684805 7.984324 5.778358 45 H 4.826127 5.501574 7.205788 6.319629 4.273377 46 H 5.800377 6.802814 8.359034 6.286926 3.970219 47 H 5.429793 6.937241 8.818641 7.498734 5.131873 48 H 6.718274 8.072712 9.857311 7.990378 5.624824 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245733 4.714974 0.000000 45 H 4.478129 7.181692 6.118547 1.767179 0.000000 46 H 3.372014 6.437117 6.187965 4.651478 4.331315 47 H 4.720721 6.816600 6.074782 4.767089 4.906082 48 H 3.316139 5.104182 4.705444 4.427654 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973511536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575005391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2903 2702. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 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 0.000000035 0.000005413 0.000002079 2 9 0.000002760 0.000004158 0.000001966 3 9 -0.000002604 -0.000002188 -0.000001124 4 8 -0.000000979 -0.000001268 -0.000000619 5 7 0.000004514 -0.000001207 0.000000162 6 7 0.000004585 -0.000003576 -0.000000741 7 7 0.000007031 -0.000002994 -0.000000131 8 7 -0.000001373 0.000001150 0.000000369 9 7 -0.000003626 -0.000007186 -0.000003264 10 6 0.000005881 -0.000004508 -0.000000927 11 6 0.000006197 -0.000000677 0.000000386 12 6 0.000002947 0.000000515 0.000000613 13 6 0.000000279 0.000000704 0.000000398 14 6 -0.000001061 0.000003040 0.000000974 15 6 -0.000003831 0.000003260 0.000000730 16 6 -0.000000854 0.000003012 0.000001077 17 6 -0.000000252 0.000003799 0.000001397 18 6 -0.000001059 0.000001606 0.000000371 19 6 -0.000002867 -0.000005922 -0.000002319 20 6 -0.000001607 -0.000000287 -0.000000316 21 6 -0.000000922 -0.000000090 -0.000000234 22 6 -0.000001562 -0.000001822 -0.000000844 23 6 -0.000002684 -0.000003842 -0.000001909 24 6 -0.000003318 -0.000004053 -0.000002171 25 6 -0.000002878 -0.000002266 -0.000001246 26 6 0.000000231 0.000000819 0.000000388 27 6 -0.000001080 -0.000000787 -0.000000542 28 6 -0.000001215 -0.000000622 -0.000000429 29 6 0.000000021 0.000001047 0.000000448 30 6 0.000001401 0.000002709 0.000001117 31 6 0.000001329 0.000002661 0.000001119 32 1 0.000006283 -0.000006403 -0.000001587 33 1 0.000006543 0.000000864 0.000001203 34 1 -0.000001289 -0.000001118 -0.000000595 35 1 -0.000000114 0.000004597 0.000001702 36 1 0.000000073 0.000004569 0.000001724 37 1 0.000000106 0.000001388 0.000000544 38 1 -0.000000828 -0.000001766 -0.000000729 39 1 -0.000004250 -0.000005642 -0.000002683 40 1 -0.000003380 -0.000002436 -0.000001344 41 1 -0.000002163 -0.000002106 -0.000001069 42 1 -0.000000093 0.000001117 0.000000427 43 1 0.000002379 0.000004059 0.000001861 44 1 0.000003870 0.000002258 0.000001359 45 1 0.000002988 0.000000042 0.000000434 46 1 -0.000004801 0.000001719 0.000000021 47 1 -0.000004757 0.000004854 0.000001212 48 1 -0.000004008 0.000003406 0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007186 RMS 0.000002682 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 0.000000038 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= -3.27D-11 DEPred=-2.53D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.23121971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01163 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14660 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 -0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13298 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24162 0.00000 0.00000 -0.00001 -0.00001 1.24162 D6 -0.85336 -0.00000 0.00000 -0.00001 -0.00001 -0.85337 D7 -2.93646 0.00000 0.00000 -0.00001 -0.00001 -2.93646 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.014294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902455 8.102840 6.706410 2 9 0 -1.699259 11.030211 3.033339 3 9 0 2.320415 9.171555 -0.075002 4 8 0 1.177581 8.315579 4.491130 5 7 0 1.079855 11.286271 4.981153 6 7 0 2.365032 11.070250 5.328323 7 7 0 2.159993 13.023982 4.212441 8 7 0 -0.480229 7.326224 6.511743 9 7 0 3.576370 4.014646 12.029211 10 6 0 2.968619 12.139576 4.846914 11 6 0 0.978617 12.447410 4.314627 12 6 0 0.046908 10.313628 5.240534 13 6 0 0.063552 9.133595 4.239014 14 6 0 -1.257829 8.318820 4.395546 15 6 0 -1.261739 7.089075 3.486852 16 6 0 -1.427507 7.895016 5.824000 17 6 0 -2.170459 7.374809 8.072020 18 6 0 -0.877066 7.027917 7.795427 19 6 0 2.820373 4.524988 11.313542 20 6 0 0.069199 6.385526 8.712606 21 6 0 -0.208814 6.272095 10.078864 22 6 0 0.686790 5.661103 10.934427 23 6 0 1.889665 5.153253 10.432882 24 6 0 2.180781 5.263891 9.070563 25 6 0 1.275276 5.874620 8.223268 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221012 9.172595 1.994422 28 6 0 1.316965 9.629085 0.693057 29 6 0 0.422664 10.534052 0.153061 30 6 0 -0.605847 11.000372 0.960030 31 6 0 -0.699042 10.542232 2.258837 32 1 0 4.029096 12.289064 4.964721 33 1 0 0.039476 12.822873 3.943816 34 1 0 0.993770 7.855451 5.327929 35 1 0 -2.085062 8.974384 4.124955 36 1 0 -2.727342 7.232039 8.981690 37 1 0 -1.126548 6.674962 10.482821 38 1 0 0.465343 5.580048 11.988526 39 1 0 3.109722 4.870484 8.684169 40 1 0 1.494124 5.955081 7.169093 41 1 0 1.937951 8.466321 2.381110 42 1 0 0.532948 10.865660 -0.868439 43 1 0 -1.330819 11.713285 0.596424 44 1 0 -0.907571 10.831370 5.208810 45 1 0 0.198806 9.920662 6.242960 46 1 0 -0.410944 6.452185 3.721420 47 1 0 -2.176967 6.517107 3.627392 48 1 0 -1.197000 7.386896 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848570 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647518 4.215518 4.784174 0.000000 5 N 5.382336 3.403384 5.619227 3.012422 0.000000 6 N 6.200893 4.667656 5.727386 3.114345 1.348655 7 N 7.487717 4.501025 5.766203 4.817869 2.185693 8 N 2.551119 5.225404 7.391485 2.794644 4.523113 9 N 9.328490 12.568856 13.216773 9.004159 10.429969 10 C 7.363591 5.129213 5.783993 4.237611 2.076915 11 C 6.297510 3.289555 5.639193 4.140382 1.342665 12 C 3.966752 2.904186 5.893053 2.415000 1.442322 13 C 3.993457 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789368 2.437287 3.822757 15 C 3.753028 3.991197 5.464005 2.909153 5.033136 16 C 1.731274 4.206077 7.104554 2.956332 4.300915 17 C 1.711941 6.242780 9.474714 4.991713 5.951264 18 C 2.538429 6.274698 8.761434 4.098540 5.466558 19 C 8.171748 11.458916 12.310137 7.975754 9.425683 20 C 3.975516 7.546828 9.489572 4.772261 6.241993 21 C 4.688366 8.631368 10.858400 6.109067 7.265624 22 C 6.059776 9.846204 11.670455 6.985928 8.199908 23 C 6.749154 10.108029 11.258237 6.768440 8.245669 24 C 6.283960 9.206152 9.946390 5.593784 7.362362 25 C 4.971847 7.897046 8.990182 4.460570 6.311534 26 C 5.203831 2.363852 3.615359 2.349414 2.870362 27 C 6.352179 3.613595 2.343332 2.640059 3.661709 28 C 7.502889 4.066654 1.343935 4.021204 4.603287 29 C 7.740387 3.611749 2.347312 4.930554 4.930335 30 C 6.833080 2.344153 3.602621 4.780941 4.369527 31 C 5.530512 1.355880 4.054957 3.669173 3.336026 32 H 8.282775 6.174869 6.167436 4.913655 3.115106 33 H 6.210120 2.658158 5.889457 4.680869 2.125936 34 H 4.140288 4.753593 5.716972 0.972490 3.449376 35 H 2.844579 2.359426 6.089888 3.348574 4.011807 36 H 2.442511 7.132036 10.548233 6.048769 6.850974 37 H 4.410665 8.648177 11.383415 6.625783 7.510042 38 H 6.753317 10.704445 12.722771 8.012575 9.057697 39 H 7.106753 9.643672 9.790060 5.760505 7.680821 40 H 4.914962 7.284168 7.969025 3.583802 5.777568 41 H 6.501528 4.497581 2.583818 2.247903 3.930480 42 H 8.764331 4.498189 2.587387 5.970213 5.890140 43 H 7.268925 2.557517 4.499190 5.745016 5.021905 44 H 3.696924 2.323571 6.410425 3.345464 2.051493 45 H 3.624511 3.890426 6.706641 2.569670 2.057497 46 H 4.224033 4.805365 5.410000 2.566730 5.213233 47 H 3.538535 4.577030 6.401582 3.903017 5.931651 48 H 4.648379 3.725029 4.678875 3.271168 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849096 6.687452 0.000000 9 N 9.805652 12.011502 7.606905 0.000000 10 C 1.318912 1.355953 6.150981 10.861364 0.000000 11 C 2.201430 1.318532 5.760391 11.720693 2.082834 12 C 2.440058 3.587216 3.289139 9.910622 3.467768 13 C 3.199068 4.419376 2.954249 9.961461 4.224320 14 C 4.643874 5.818384 2.463371 10.008408 5.715310 15 C 5.691594 6.888966 3.133203 10.287434 6.727054 16 C 4.971032 6.463248 1.301480 8.865703 6.188449 17 C 6.461798 8.097056 2.300805 7.744424 7.714560 18 C 5.739186 7.616713 1.376340 6.843817 7.043584 19 C 8.880915 11.094803 6.465150 1.159381 9.991056 20 C 6.218590 8.288064 2.455725 5.377842 7.513940 21 C 7.225968 9.252791 3.729505 4.819497 8.479193 22 C 7.968926 10.078066 4.867720 3.501293 9.177972 23 C 7.829007 10.035704 5.070851 2.586439 9.009766 24 C 6.910291 9.155370 4.228682 3.501697 8.107709 25 C 6.046722 8.245171 2.849258 4.820762 7.315521 26 C 3.623567 4.165870 4.410379 11.311539 4.260255 27 C 4.003095 4.542518 5.168123 11.526020 4.471444 28 C 4.965993 4.962064 6.510774 12.850496 5.126895 29 C 5.553705 5.069184 7.179012 13.910121 5.576007 30 C 5.283275 4.724727 6.658578 13.741110 5.402080 31 C 4.369107 4.260250 5.336459 12.503949 4.764597 32 H 2.094474 2.144663 6.881648 10.889351 1.077422 33 H 3.224400 2.146904 6.089129 12.468685 3.140440 34 H 3.495039 5.414620 1.963204 8.144249 4.741849 35 H 5.063999 5.867485 3.314917 10.914581 6.006609 36 H 7.349233 8.954238 3.340512 7.705569 8.580457 37 H 7.620927 9.509420 4.075700 5.620147 8.854142 38 H 8.837954 10.897316 5.825666 3.482905 10.014809 39 H 7.088961 9.347613 4.861876 3.484183 8.220957 40 H 5.505622 7.691199 2.492030 5.632210 6.768650 41 H 3.955871 4.916844 4.920320 10.751171 4.542606 42 H 6.465156 5.755082 8.247498 14.918049 6.341973 43 H 6.038515 5.194157 7.413555 14.630726 6.060821 44 H 3.283485 3.900031 3.763816 10.634441 4.106971 45 H 2.617375 4.195218 2.695264 8.931387 3.813710 46 H 5.622696 7.073849 2.924833 9.532034 6.710782 47 H 6.652370 7.841615 3.442828 10.485884 7.718577 48 H 5.881051 6.795664 4.132951 11.228276 6.761994 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438667 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866529 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892061 2.503900 1.499627 2.477757 17 C 7.054499 4.644426 4.772428 3.903910 4.683074 18 C 6.703017 4.263462 4.238717 3.656583 4.326145 19 C 10.730407 8.836396 8.881907 8.881641 9.192130 20 C 7.544249 5.242688 5.250233 4.912803 5.438279 21 C 8.530588 6.309423 6.508934 6.131037 6.725379 22 C 9.484771 7.380776 7.568037 7.321336 7.829574 23 C 9.563878 7.548888 7.585632 7.508459 7.869312 24 C 8.698682 6.687480 6.542258 6.558385 6.808822 25 C 7.652911 5.487293 5.288050 5.200210 5.508628 26 C 3.288795 2.527654 1.516856 2.516160 3.004354 27 C 4.020761 3.635617 2.525752 3.555134 3.568257 28 C 4.601435 4.770868 3.793463 4.696252 4.572380 29 C 4.613963 5.106090 4.334196 5.072474 5.081264 30 C 3.982182 4.384110 3.832061 4.406651 4.702475 31 C 3.266575 3.082080 2.546941 3.133901 3.707957 32 H 3.122998 4.453790 5.119490 6.636142 7.564187 33 H 1.077247 2.824507 3.701147 4.708880 5.897323 34 H 4.702457 2.635682 1.919556 2.480674 3.010683 35 H 4.635085 2.753795 2.157521 1.089632 2.153933 36 H 7.919324 5.584702 5.822197 4.936929 5.688732 37 H 8.706290 6.488333 6.815155 6.306696 7.009518 38 H 10.310811 8.253318 8.534873 8.253698 8.805590 39 H 9.002461 7.132129 6.871148 7.025582 7.144502 40 H 7.110841 4.981035 4.553554 4.566516 4.737047 41 H 4.528563 3.894213 2.722211 3.780571 3.654790 42 H 5.437346 6.153090 5.413544 6.115784 6.037554 43 H 4.438183 5.042313 4.676272 5.095198 5.453683 44 H 2.639858 1.086321 2.183123 2.664018 4.134652 45 H 3.272770 1.087361 2.157213 2.846159 4.212744 46 H 6.182677 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686301 3.498573 2.163572 1.088366 48 H 5.818017 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715999 6.598284 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714122 3.015203 2.496380 3.708475 1.398864 22 C 5.964652 4.392497 3.763927 2.446766 2.417166 23 C 6.305766 5.195535 4.257386 1.427059 2.791405 24 C 5.521117 4.938255 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479056 3.709262 1.398247 26 C 3.835227 6.192053 5.723104 10.259294 6.735351 27 C 4.828305 7.188276 6.530944 10.535853 7.363995 28 C 6.071713 8.467171 7.875501 11.878836 8.740181 29 C 6.522821 8.911510 8.508116 12.900163 9.518457 30 C 5.828942 8.134687 7.910538 12.683249 9.047372 31 C 4.499867 6.781647 6.560178 11.427213 7.714891 32 H 7.058366 8.499394 7.730653 10.101951 8.036118 33 H 5.474569 7.183821 7.018295 11.441204 8.011347 34 H 2.471888 4.215851 3.205213 7.089149 3.804149 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718730 2.721930 4.570631 2.155747 38 H 6.851520 5.050508 4.634702 2.667381 3.396671 39 H 6.157500 5.875941 4.619400 2.667713 3.397195 40 H 3.756135 4.032378 2.676904 4.580454 2.144324 41 H 4.848318 7.103301 6.269622 9.803118 6.921689 42 H 7.580030 9.971272 9.580135 13.922539 10.586930 43 H 6.474262 8.684002 8.601407 13.555833 9.809050 44 H 3.044827 4.662690 4.599758 9.536025 5.744232 45 H 2.631285 3.929408 3.454798 7.854726 4.314295 46 H 2.745179 4.782767 4.140806 8.473241 5.014671 47 H 2.699150 4.526634 4.395814 9.381835 5.560753 48 H 3.427842 5.713696 5.375106 10.150680 6.475191 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015686 9.054222 9.000452 7.886260 6.675560 27 C 8.707210 9.619753 9.370688 8.140693 7.048269 28 C 10.084184 11.001257 10.734302 9.485974 8.414382 29 C 10.820564 11.834409 11.695290 10.506542 9.357644 30 C 10.279464 11.387155 11.408388 10.317619 9.086616 31 C 8.923408 10.050463 10.127068 9.085916 7.826811 32 H 8.962045 9.525664 9.241090 8.344295 7.703684 33 H 8.978483 10.028889 10.215393 9.381201 8.253431 34 H 5.150205 6.028451 5.845087 4.704518 3.519364 35 H 6.802331 8.064112 8.377914 7.511605 6.139754 36 H 2.910028 4.235247 5.267263 5.288779 4.294035 37 H 1.080610 2.126041 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136546 1.079655 41 H 8.287258 9.088118 8.706881 7.420465 6.425485 42 H 11.895146 12.900338 12.735467 11.527312 10.398109 43 H 10.990091 12.148001 12.254037 11.213253 9.952410 44 H 6.707658 7.877585 8.207099 7.446334 6.198480 45 H 5.309647 6.355457 6.568306 5.797335 4.631508 46 H 6.363206 7.338821 7.212749 6.061552 4.841855 47 H 6.749455 7.894719 8.044394 7.084393 5.783843 48 H 7.780933 8.868511 8.852846 7.736671 6.467121 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817366 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140924 5.140077 5.716490 6.264064 6.259471 33 H 3.391241 4.303567 4.732831 4.444699 3.555408 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709452 3.938093 4.876509 4.949464 4.038496 36 H 7.235033 8.256946 9.529096 9.938335 9.113073 37 H 8.325923 9.154350 10.513661 11.135375 10.472051 38 H 10.034684 10.647043 12.029446 12.830518 12.335116 39 H 8.102645 8.174845 9.471860 10.586599 10.537709 40 H 5.847091 6.099525 7.447733 8.446284 8.271475 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896752 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898345 4.196985 5.175526 5.236270 4.262831 45 H 3.443815 4.433349 5.668926 6.124804 5.451843 46 H 3.360046 3.611984 4.716921 5.485410 5.324403 47 H 3.996065 4.611341 5.522888 5.913113 5.448202 48 H 2.664159 3.039032 3.795496 4.215040 3.950004 31 32 33 34 35 31 C 0.000000 32 H 5.720884 0.000000 33 H 2.930167 4.152622 0.000000 34 H 4.416303 5.385355 5.244209 0.000000 35 H 2.803854 7.005372 4.399697 3.489751 0.000000 36 H 7.763255 9.346603 8.018284 5.252169 5.199631 37 H 9.097936 9.410007 9.050691 5.697562 6.828510 38 H 10.983893 10.346258 10.833154 7.058346 8.936544 39 H 9.378715 8.349543 9.753863 4.965041 8.038296 40 H 7.068419 7.169706 7.725605 2.692888 5.585117 41 H 3.358287 5.065698 5.002580 3.154105 4.414041 42 H 3.376724 6.948013 5.218428 6.904251 5.946838 43 H 2.129348 6.938460 3.783374 6.532513 4.530009 44 H 2.971435 5.153167 2.542280 3.533466 2.451454 45 H 4.131067 4.681276 3.705978 2.394650 3.255371 46 H 4.353233 7.438340 6.390462 2.554065 3.054014 47 H 4.500982 8.580160 6.691444 3.838822 2.508829 48 H 3.199627 7.596584 5.773608 3.653537 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264127 0.000000 38 H 4.686509 2.449510 0.000000 39 H 6.303711 4.943407 4.291270 0.000000 40 H 4.768323 4.285667 4.942264 2.466164 0.000000 41 H 8.176556 8.845216 10.139111 7.350622 5.424766 42 H 10.993531 12.213393 13.901216 11.568674 9.467817 43 H 9.609605 11.098074 13.062264 11.487120 9.183528 44 H 5.522805 6.718547 8.684804 7.984292 5.778325 45 H 4.826145 5.501595 7.205796 6.319592 4.273337 46 H 5.800372 6.802813 8.359039 6.286950 3.970245 47 H 5.429783 6.937233 8.818641 7.498762 5.131902 48 H 6.718268 8.072710 9.857315 7.990396 5.624842 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656860 6.245737 4.714977 0.000000 45 H 4.478127 7.181690 6.118546 1.767180 0.000000 46 H 3.372014 6.437118 6.187967 4.651476 4.331316 47 H 4.720720 6.816601 6.074783 4.767087 4.906086 48 H 3.316137 5.104183 4.705447 4.427653 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389281 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973536088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575029919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000003 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2192 1116. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000156 0.000005401 0.000002037 2 9 0.000002828 0.000004117 0.000001927 3 9 -0.000002508 -0.000002223 -0.000001200 4 8 -0.000001022 -0.000001241 -0.000000569 5 7 0.000004432 -0.000001264 0.000000246 6 7 0.000004198 -0.000003495 -0.000000812 7 7 0.000007191 -0.000002866 -0.000000199 8 7 -0.000001442 0.000001193 0.000000195 9 7 -0.000003542 -0.000007247 -0.000003202 10 6 0.000006028 -0.000004419 -0.000000899 11 6 0.000006166 -0.000001099 0.000000475 12 6 0.000003107 0.000000649 0.000000600 13 6 0.000000230 0.000000878 0.000000253 14 6 -0.000001055 0.000003068 0.000001032 15 6 -0.000003855 0.000003257 0.000000720 16 6 -0.000000938 0.000003047 0.000000958 17 6 -0.000000266 0.000003828 0.000001445 18 6 -0.000001091 0.000001551 0.000000522 19 6 -0.000003164 -0.000005728 -0.000002578 20 6 -0.000001599 -0.000000286 -0.000000307 21 6 -0.000000843 -0.000000122 -0.000000168 22 6 -0.000001402 -0.000001873 -0.000000884 23 6 -0.000002666 -0.000003868 -0.000001814 24 6 -0.000003340 -0.000004101 -0.000002025 25 6 -0.000002844 -0.000002304 -0.000001228 26 6 0.000000110 0.000000910 0.000000304 27 6 -0.000001269 -0.000000719 -0.000000323 28 6 -0.000001218 -0.000000614 -0.000000447 29 6 -0.000000022 0.000001099 0.000000404 30 6 0.000001315 0.000002681 0.000001311 31 6 0.000001560 0.000002435 0.000001154 32 1 0.000006308 -0.000006378 -0.000001567 33 1 0.000006562 0.000000885 0.000001176 34 1 -0.000001239 -0.000001149 -0.000000607 35 1 -0.000000068 0.000004535 0.000001728 36 1 0.000000076 0.000004567 0.000001748 37 1 0.000000098 0.000001432 0.000000550 38 1 -0.000000814 -0.000001733 -0.000000784 39 1 -0.000004283 -0.000005658 -0.000002690 40 1 -0.000003388 -0.000002455 -0.000001376 41 1 -0.000002130 -0.000002112 -0.000001074 42 1 -0.000000081 0.000001119 0.000000395 43 1 0.000002372 0.000004062 0.000001834 44 1 0.000003940 0.000002233 0.000001380 45 1 0.000002973 0.000000058 0.000000368 46 1 -0.000004809 0.000001714 0.000000009 47 1 -0.000004746 0.000004848 0.000001206 48 1 -0.000004005 0.000003384 0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007247 RMS 0.000002682 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 0.000000047 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= 2.59D-11 DEPred=-4.01D-12 R=-6.46D+00 Trust test=-6.46D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.86999222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.329377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902436 8.102887 6.706428 2 9 0 -1.699285 11.030187 3.033307 3 9 0 2.320443 9.171560 -0.074981 4 8 0 1.177587 8.315617 4.491151 5 7 0 1.079826 11.286294 4.981163 6 7 0 2.364987 11.070297 5.328405 7 7 0 2.159987 13.023988 4.212445 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576364 4.014579 12.029171 10 6 0 2.968589 12.139611 4.846991 11 6 0 0.978612 12.447409 4.314592 12 6 0 0.046875 10.313652 5.240526 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257825 8.318817 4.395546 15 6 0 -1.261709 7.089065 3.486862 16 6 0 -1.427503 7.895023 5.824002 17 6 0 -2.170438 7.374856 8.072038 18 6 0 -0.877056 7.027933 7.795431 19 6 0 2.820369 4.524936 11.313510 20 6 0 0.069206 6.385527 8.712602 21 6 0 -0.208773 6.272150 10.078872 22 6 0 0.686828 5.661141 10.934426 23 6 0 1.889665 5.153220 10.432860 24 6 0 2.180747 5.263804 9.070529 25 6 0 1.275245 5.874552 8.223243 26 6 0 0.192236 9.629928 2.811445 27 6 0 1.221024 9.172606 1.994435 28 6 0 1.316979 9.629083 0.693065 29 6 0 0.422668 10.534029 0.153052 30 6 0 -0.605857 11.000342 0.960007 31 6 0 -0.699054 10.542215 2.258819 32 1 0 4.029059 12.289113 4.964848 33 1 0 0.039485 12.822850 3.943720 34 1 0 0.993770 7.855479 5.327944 35 1 0 -2.085065 8.974367 4.124943 36 1 0 -2.727312 7.232103 8.981715 37 1 0 -1.126475 6.675074 10.482843 38 1 0 0.465409 5.580128 11.988534 39 1 0 3.109657 4.870343 8.684120 40 1 0 1.494064 5.954972 7.169059 41 1 0 1.937971 8.466347 2.381136 42 1 0 0.532956 10.865627 -0.868451 43 1 0 -1.330837 11.713238 0.596388 44 1 0 -0.907605 10.831390 5.208778 45 1 0 0.198752 9.920694 6.242959 46 1 0 -0.410907 6.452189 3.721441 47 1 0 -2.176930 6.517085 3.627400 48 1 0 -1.196967 7.386878 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647504 4.215518 4.784174 0.000000 5 N 5.382289 3.403409 5.619237 3.012407 0.000000 6 N 6.200824 4.667696 5.727457 3.114350 1.348655 7 N 7.487677 4.501065 5.766193 4.817837 2.185693 8 N 2.551119 5.225416 7.391477 2.794645 4.523123 9 N 9.328490 12.568882 13.216742 9.004155 10.430003 10 C 7.363531 5.129260 5.784049 4.237599 2.076915 11 C 6.297482 3.289580 5.639153 4.140347 1.342665 12 C 3.966709 2.904189 5.893055 2.414998 1.442322 13 C 3.993439 2.856275 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789367 2.437289 3.822758 15 C 3.753056 3.991194 5.464003 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956330 4.300907 17 C 1.711941 6.242775 9.474707 4.991698 5.951224 18 C 2.538429 6.274705 8.761422 4.098531 5.466547 19 C 8.171747 11.458941 12.310108 7.975749 9.425713 20 C 3.975516 7.546842 9.489555 4.772253 6.241996 21 C 4.688369 8.631368 10.858371 6.109040 7.265587 22 C 6.059778 9.846211 11.670423 6.985905 8.199886 23 C 6.749153 10.108050 11.258212 6.768434 8.245692 24 C 6.283957 9.206186 9.946377 5.593799 7.362426 25 C 4.971843 7.897078 8.990173 4.460588 6.311595 26 C 5.203820 2.363852 3.615359 2.349414 2.870373 27 C 6.352173 3.613594 2.343332 2.640059 3.661716 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740382 3.611749 2.347312 4.930554 4.930357 30 C 6.833072 2.344152 3.602620 4.780941 4.369553 31 C 5.530501 1.355880 4.054957 3.669173 3.336050 32 H 8.282706 6.174922 6.167526 4.913650 3.115106 33 H 6.210113 2.658159 5.889367 4.680823 2.125935 34 H 4.140272 4.753596 5.716968 0.972490 3.449371 35 H 2.844580 2.359426 6.089889 3.348575 4.011814 36 H 2.442512 7.132029 10.548225 6.048752 6.850926 37 H 4.410669 8.648162 11.383379 6.625741 7.509966 38 H 6.753321 10.704444 12.722732 8.012542 9.057653 39 H 7.106749 9.643717 9.790054 5.760537 7.680920 40 H 4.914955 7.284211 7.969030 3.583851 5.777670 41 H 6.501523 4.497581 2.583819 2.247903 3.930478 42 H 8.764328 4.498188 2.587387 5.970213 5.890163 43 H 7.268916 2.557516 4.499190 5.745015 5.021935 44 H 3.696895 2.323564 6.410417 3.345464 2.051494 45 H 3.624444 3.890422 6.706649 2.569673 2.057494 46 H 4.224059 4.805363 5.409996 2.566735 5.213229 47 H 3.538579 4.577028 6.401580 3.903020 5.931652 48 H 4.648404 3.725025 4.678873 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849089 6.687457 0.000000 9 N 9.805654 12.011527 7.606902 0.000000 10 C 1.318912 1.355953 6.150974 10.861365 0.000000 11 C 2.201429 1.318531 5.760405 11.720737 2.082834 12 C 2.440057 3.587216 3.289161 9.910666 3.467768 13 C 3.199086 4.419368 2.954256 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008401 5.715316 15 C 5.691609 6.888962 3.133183 10.287393 6.727064 16 C 4.971012 6.463241 1.301480 8.865701 6.188433 17 C 6.461724 8.097020 2.300805 7.744424 7.714494 18 C 5.739143 7.616699 1.376340 6.843815 7.043546 19 C 8.880912 11.094824 6.465148 1.159381 9.991052 20 C 6.218558 8.288061 2.455724 5.377841 7.513911 21 C 7.225883 9.252745 3.729502 4.819498 8.479109 22 C 7.968855 10.078033 4.867716 3.501293 9.177901 23 C 7.828996 10.035717 5.070849 2.586439 9.009754 24 C 6.910339 9.155428 4.228681 3.501696 8.107754 25 C 6.046767 8.245224 2.849258 4.820761 7.315563 26 C 3.623616 4.165872 4.410381 11.311540 4.260292 27 C 4.003153 4.542507 5.168118 11.526006 4.471485 28 C 4.966064 4.962064 6.510769 12.850478 5.126955 29 C 5.553780 5.069206 7.179010 13.910113 5.576080 30 C 5.283342 4.724764 6.658581 13.741115 5.402151 31 C 4.369162 4.260278 5.336464 12.503960 4.764652 32 H 2.094474 2.144663 6.881634 10.889330 1.077422 33 H 3.224400 2.146904 6.089153 12.468748 3.140440 34 H 3.495038 5.414600 1.963202 8.144246 4.741837 35 H 5.064010 5.867500 3.314919 10.914582 6.006624 36 H 7.349144 8.954192 3.340512 7.705569 8.580377 37 H 7.620795 9.509334 4.075695 5.620148 8.854012 38 H 8.837854 10.897256 5.825662 3.482906 10.014707 39 H 7.089061 9.347710 4.861877 3.484181 8.221053 40 H 5.505729 7.691294 2.492031 5.632210 6.768750 41 H 3.955918 4.916816 4.920312 10.751147 4.542629 42 H 6.465234 5.755108 8.247495 14.918038 6.342052 43 H 6.038582 5.194207 7.413559 14.630738 6.060898 44 H 3.283481 3.900037 3.763853 10.634503 4.106971 45 H 2.617359 4.195219 2.695286 8.931445 3.813701 46 H 5.622707 7.073834 2.924807 9.531981 6.710784 47 H 6.652380 7.841615 3.442804 10.485832 7.718586 48 H 5.881081 6.795665 4.132933 11.228233 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054481 4.644400 4.772416 3.903911 4.683087 18 C 6.703019 4.263465 4.238714 3.656581 4.326137 19 C 10.730447 8.836438 8.881915 8.881634 9.192091 20 C 7.544264 5.242707 5.250235 4.912800 5.438259 21 C 8.530570 6.309412 6.508918 6.131032 6.725371 22 C 9.484765 7.380778 7.568027 7.321330 7.829558 23 C 9.563912 7.548924 7.585638 7.508452 7.869278 24 C 8.698749 6.687547 6.542282 6.558379 6.808775 25 C 7.652973 5.487358 5.288075 5.200206 5.508583 26 C 3.288774 2.527655 1.516856 2.516160 3.004352 27 C 4.020724 3.635618 2.525752 3.555134 3.568256 28 C 4.601403 4.770871 3.793463 4.696251 4.572377 29 C 4.613947 5.106093 4.334196 5.072473 5.081260 30 C 3.982183 4.384113 3.832061 4.406650 4.702470 31 C 3.266577 3.082082 2.546941 3.133899 3.707953 32 H 3.122998 4.453789 5.119504 6.636151 7.564203 33 H 1.077247 2.824506 3.701117 4.708872 5.897298 34 H 4.702439 2.635691 1.919558 2.480671 3.010674 35 H 4.635094 2.753793 2.157521 1.089632 2.153933 36 H 7.919301 5.584671 5.822182 4.936931 5.688749 37 H 8.706237 6.488288 6.815124 6.306689 7.009524 38 H 10.310786 8.253303 8.534855 8.253691 8.805581 39 H 9.002558 7.132222 6.871186 7.025577 7.144443 40 H 7.110936 4.981132 4.553600 4.566512 4.736985 41 H 4.528517 3.894212 2.722211 3.780572 3.654790 42 H 5.437332 6.153094 5.413544 6.115783 6.037549 43 H 4.438198 5.042316 4.676272 5.095196 5.453678 44 H 2.639867 1.086321 2.183123 2.664024 4.134657 45 H 3.272777 1.087361 2.157212 2.846149 4.212736 46 H 6.182657 4.174695 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818003 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192044 5.723101 10.259295 6.735349 27 C 4.828302 7.188266 6.530936 10.535839 7.363985 28 C 6.071710 8.467164 7.875493 11.878820 8.740170 29 C 6.522819 8.911505 8.508112 12.900155 9.518451 30 C 5.828941 8.134681 7.910537 12.683254 9.047373 31 C 4.499866 6.781640 6.560178 11.427223 7.714895 32 H 7.058346 8.499313 7.730601 10.101925 8.036070 33 H 5.474577 7.183829 7.018318 11.441263 8.011382 34 H 2.471882 4.215835 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825318 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803094 6.921673 42 H 7.580028 9.971267 9.580130 13.922529 10.586924 43 H 6.474262 8.683998 8.601408 13.555844 9.809055 44 H 3.044840 4.662685 4.599782 9.536084 5.744271 45 H 2.631269 3.929362 3.454794 7.854780 4.314317 46 H 2.745178 4.782777 4.140794 8.473191 5.014643 47 H 2.699150 4.526656 4.395807 9.381787 5.560730 48 H 3.427842 5.713708 5.375099 10.150641 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000452 7.886275 6.675576 27 C 8.707186 9.619729 9.370675 8.140694 7.048273 28 C 10.084160 11.001233 10.734287 9.485971 8.414382 29 C 10.820547 11.834393 11.695283 10.506546 9.357650 30 C 10.279453 11.387147 11.408391 10.317634 9.086631 31 C 8.923399 10.050458 10.127076 9.085938 7.826832 32 H 8.961936 9.525565 9.241057 8.344330 7.703715 33 H 8.978495 10.028913 10.215445 9.381276 8.253500 34 H 5.150180 6.028430 5.845083 4.704533 3.519383 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910035 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287228 9.088086 8.706859 7.420458 6.425482 42 H 11.895128 12.900320 12.735458 11.527313 10.398112 43 H 10.990085 12.147999 12.254046 11.213272 9.952429 44 H 6.707671 7.877610 8.207153 7.446411 6.198554 45 H 5.309630 6.355460 6.568353 5.797419 4.631590 46 H 6.363191 7.338796 7.212704 6.061491 4.841797 47 H 6.749453 7.894705 8.044352 7.084328 5.783782 48 H 7.780924 8.868493 8.852811 7.736625 6.467079 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140974 5.140139 5.716578 6.264164 6.259562 33 H 3.391184 4.303490 4.732748 4.444626 3.555355 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709453 3.938094 4.876510 4.949464 4.038496 36 H 7.235023 8.256936 9.529088 9.938329 9.113067 37 H 8.325893 9.154315 10.513629 11.135348 10.472029 38 H 10.034663 10.647012 12.029415 12.830495 12.335101 39 H 8.102673 8.174857 9.471867 10.586613 10.537734 40 H 5.847124 6.099545 7.447748 8.446301 8.271502 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196979 5.175518 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360044 3.611982 4.716917 5.485405 5.324398 47 H 3.996064 4.611340 5.522885 5.913109 5.448197 48 H 2.664158 3.039032 3.795493 4.215035 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720952 0.000000 33 H 2.930124 4.152623 0.000000 34 H 4.416303 5.385344 5.244188 0.000000 35 H 2.803853 7.005390 4.399701 3.489749 0.000000 36 H 7.763247 9.346503 8.018292 5.252151 5.199634 37 H 9.097914 9.409848 9.050676 5.697524 6.828508 38 H 10.983880 10.346122 10.833164 7.058317 8.936545 39 H 9.378748 8.349637 9.753959 4.965071 8.038299 40 H 7.068452 7.169804 7.725694 2.692940 5.585119 41 H 3.358286 5.065743 5.002503 3.154101 4.414042 42 H 3.376724 6.948124 5.218355 6.904249 5.946838 43 H 2.129348 6.938555 3.783339 6.532513 4.530009 44 H 2.971427 5.153165 2.542295 3.533479 2.451458 45 H 4.131067 4.681263 3.705992 2.394665 3.255356 46 H 4.353229 7.438349 6.390428 2.554053 3.054014 47 H 4.500978 8.580173 6.691429 3.838813 2.508830 48 H 3.199622 7.596619 5.773572 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264144 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845176 10.139072 7.350626 5.424782 42 H 10.993526 12.213367 13.901191 11.568683 9.467831 43 H 9.609601 11.098056 13.062256 11.487150 9.183556 44 H 5.522794 6.718528 8.684814 7.984390 5.778423 45 H 4.826092 5.501535 7.205779 6.319706 4.273458 46 H 5.800387 6.802814 8.359022 6.286874 3.970165 47 H 5.429812 6.937255 8.818639 7.498678 5.131814 48 H 6.718284 8.072714 9.857303 7.990338 5.624786 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478134 7.181695 6.118547 1.767180 0.000000 46 H 3.372014 6.437112 6.187961 4.651482 4.331312 47 H 4.720721 6.816596 6.074778 4.767093 4.906075 48 H 3.316139 5.104177 4.705439 4.427654 4.776657 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971955345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573449246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000014 0.000021 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1815. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2397 2136. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000066 0.000005429 0.000002052 2 9 0.000002801 0.000004170 0.000001882 3 9 -0.000002511 -0.000002222 -0.000001199 4 8 -0.000001083 -0.000001261 -0.000000662 5 7 0.000004853 -0.000001105 -0.000000103 6 7 0.000004382 -0.000003500 -0.000000642 7 7 0.000007005 -0.000002874 -0.000000231 8 7 -0.000001432 0.000001232 0.000000275 9 7 -0.000003629 -0.000007195 -0.000003226 10 6 0.000005984 -0.000004707 -0.000000907 11 6 0.000005973 -0.000000767 0.000000717 12 6 0.000002978 0.000000472 0.000000599 13 6 0.000000311 0.000000628 0.000000295 14 6 -0.000001130 0.000003030 0.000001039 15 6 -0.000003824 0.000003302 0.000000747 16 6 -0.000000746 0.000002966 0.000001050 17 6 -0.000000349 0.000003750 0.000001340 18 6 -0.000001027 0.000001641 0.000000461 19 6 -0.000003002 -0.000005791 -0.000002524 20 6 -0.000001577 -0.000000300 -0.000000314 21 6 -0.000000918 -0.000000107 -0.000000183 22 6 -0.000001418 -0.000001894 -0.000000903 23 6 -0.000002661 -0.000003881 -0.000001869 24 6 -0.000003284 -0.000004093 -0.000001968 25 6 -0.000002842 -0.000002273 -0.000001244 26 6 0.000000230 0.000000868 0.000000376 27 6 -0.000001134 -0.000000756 -0.000000469 28 6 -0.000001237 -0.000000660 -0.000000247 29 6 0.000000013 0.000001098 0.000000345 30 6 0.000001371 0.000002724 0.000001148 31 6 0.000001348 0.000002605 0.000001246 32 1 0.000006318 -0.000006371 -0.000001615 33 1 0.000006561 0.000000852 0.000001197 34 1 -0.000001260 -0.000001119 -0.000000566 35 1 -0.000000114 0.000004576 0.000001721 36 1 0.000000058 0.000004591 0.000001736 37 1 0.000000085 0.000001379 0.000000548 38 1 -0.000000842 -0.000001756 -0.000000749 39 1 -0.000004287 -0.000005621 -0.000002691 40 1 -0.000003371 -0.000002429 -0.000001362 41 1 -0.000002165 -0.000002102 -0.000001115 42 1 -0.000000104 0.000001125 0.000000407 43 1 0.000002380 0.000004058 0.000001849 44 1 0.000003838 0.000002238 0.000001336 45 1 0.000002974 0.000000102 0.000000453 46 1 -0.000004799 0.000001710 0.000000021 47 1 -0.000004756 0.000004832 0.000001196 48 1 -0.000004024 0.000003405 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007195 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000044 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 1.27D-11 DEPred=-3.33D-11 R=-3.82D-01 Trust test=-3.82D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.93209471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52505 0.47495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 -0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 -0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 0.00000 -0.00000 -3.11924 D108 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 -0.00000 -0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.035117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902445 8.102865 6.706419 2 9 0 -1.699273 11.030198 3.033322 3 9 0 2.320432 9.171559 -0.074990 4 8 0 1.177584 8.315598 4.491141 5 7 0 1.079839 11.286283 4.981159 6 7 0 2.365008 11.070275 5.328365 7 7 0 2.159987 13.023987 4.212445 8 7 0 -0.480229 7.326220 6.511740 9 7 0 3.576367 4.014610 12.029190 10 6 0 2.968602 12.139595 4.846954 11 6 0 0.978612 12.447410 4.314611 12 6 0 0.046890 10.313640 5.240530 13 6 0 0.063549 9.133603 4.239015 14 6 0 -1.257827 8.318817 4.395545 15 6 0 -1.261723 7.089069 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170448 7.374835 8.072029 18 6 0 -0.877061 7.027926 7.795429 19 6 0 2.820371 4.524960 11.313525 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208791 6.272128 10.078869 22 6 0 0.686812 5.661126 10.934427 23 6 0 1.889665 5.153235 10.432870 24 6 0 2.180761 5.263841 9.070544 25 6 0 1.275258 5.874581 8.223254 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221019 9.172601 1.994429 28 6 0 1.316974 9.629085 0.693062 29 6 0 0.422667 10.534041 0.153056 30 6 0 -0.605852 11.000356 0.960018 31 6 0 -0.699048 10.542223 2.258827 32 1 0 4.029075 12.289091 4.964786 33 1 0 0.039478 12.822862 3.943769 34 1 0 0.993770 7.855465 5.327937 35 1 0 -2.085063 8.974374 4.124948 36 1 0 -2.727326 7.232074 8.981703 37 1 0 -1.126506 6.675028 10.482833 38 1 0 0.465381 5.580096 11.988531 39 1 0 3.109685 4.870403 8.684141 40 1 0 1.494089 5.955018 7.169073 41 1 0 1.937963 8.466335 2.381124 42 1 0 0.532954 10.865643 -0.868445 43 1 0 -1.330827 11.713260 0.596405 44 1 0 -0.907589 10.831380 5.208793 45 1 0 0.198777 9.920678 6.242959 46 1 0 -0.410924 6.452187 3.721430 47 1 0 -2.176947 6.517095 3.627396 48 1 0 -1.196982 7.386886 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848561 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647510 4.215518 4.784174 0.000000 5 N 5.382310 3.403397 5.619232 3.012414 0.000000 6 N 6.200856 4.667676 5.727421 3.114347 1.348655 7 N 7.487694 4.501046 5.766198 4.817853 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523118 9 N 9.328490 12.568869 13.216757 9.004157 10.429987 10 C 7.363558 5.129237 5.784021 4.237605 2.076915 11 C 6.297493 3.289568 5.639173 4.140365 1.342665 12 C 3.966728 2.904188 5.893054 2.414999 1.442322 13 C 3.993447 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753043 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242776 9.474710 4.991705 5.951242 18 C 2.538429 6.274701 8.761428 4.098535 5.466552 19 C 8.171747 11.458929 12.310121 7.975751 9.425699 20 C 3.975516 7.546835 9.489563 4.772257 6.241994 21 C 4.688368 8.631367 10.858384 6.109051 7.265602 22 C 6.059777 9.846206 11.670437 6.985915 8.199894 23 C 6.749153 10.108040 11.258223 6.768437 8.245681 24 C 6.283958 9.206170 9.946384 5.593792 7.362398 25 C 4.971845 7.897063 8.990178 4.460580 6.311568 26 C 5.203825 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613594 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603294 29 C 7.740384 3.611749 2.347312 4.930554 4.930346 30 C 6.833075 2.344152 3.602621 4.780941 4.369540 31 C 5.530506 1.355880 4.054957 3.669173 3.336038 32 H 8.282738 6.174896 6.167480 4.913653 3.115106 33 H 6.210113 2.658159 5.889413 4.680847 2.125935 34 H 4.140279 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442511 7.132031 10.548229 6.048760 6.850947 37 H 4.410667 8.648167 11.383395 6.625759 7.509998 38 H 6.753319 10.704443 12.722749 8.012556 9.057670 39 H 7.106751 9.643697 9.790058 5.760524 7.680877 40 H 4.914958 7.284192 7.969029 3.583830 5.777627 41 H 6.501525 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890152 43 H 7.268920 2.557516 4.499190 5.745015 5.021920 44 H 3.696907 2.323568 6.410420 3.345464 2.051494 45 H 3.624475 3.890424 6.706644 2.569672 2.057496 46 H 4.224047 4.805364 5.410000 2.566733 5.213231 47 H 3.538559 4.577029 6.401582 3.903018 5.931652 48 H 4.648392 3.725027 4.678875 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805654 12.011516 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861366 0.000000 11 C 2.201429 1.318532 5.760398 11.720716 2.082834 12 C 2.440057 3.587216 3.289150 9.910645 3.467768 13 C 3.199077 4.419372 2.954252 9.961466 4.224324 14 C 4.643877 5.818384 2.463369 10.008404 5.715313 15 C 5.691602 6.888965 3.133192 10.287413 6.727059 16 C 4.971022 6.463244 1.301480 8.865702 6.188441 17 C 6.461759 8.097035 2.300805 7.744424 7.714524 18 C 5.739164 7.616705 1.376340 6.843816 7.043564 19 C 8.880914 11.094814 6.465149 1.159381 9.991055 20 C 6.218574 8.288062 2.455724 5.377842 7.513925 21 C 7.225921 9.252764 3.729503 4.819497 8.479146 22 C 7.968887 10.078046 4.867718 3.501293 9.177933 23 C 7.829002 10.035711 5.070850 2.586439 9.009760 24 C 6.910320 9.155404 4.228682 3.501697 8.107736 25 C 6.046749 8.245202 2.849258 4.820761 7.315546 26 C 3.623592 4.165872 4.410380 11.311539 4.260274 27 C 4.003124 4.542513 5.168121 11.526012 4.471464 28 C 4.966028 4.962065 6.510772 12.850486 5.126925 29 C 5.553742 5.069196 7.179011 13.910117 5.576044 30 C 5.283309 4.724746 6.658579 13.741112 5.402116 31 C 4.369134 4.260265 5.336462 12.503955 4.764625 32 H 2.094474 2.144663 6.881641 10.889342 1.077422 33 H 3.224400 2.146904 6.089141 12.468717 3.140440 34 H 3.495039 5.414611 1.963203 8.144248 4.741843 35 H 5.064005 5.867493 3.314918 10.914581 6.006617 36 H 7.349185 8.954212 3.340512 7.705569 8.580414 37 H 7.620854 9.509369 4.075697 5.620147 8.854069 38 H 8.837898 10.897280 5.825664 3.482906 10.014752 39 H 7.089019 9.347670 4.861877 3.484182 8.221014 40 H 5.505685 7.691255 2.492031 5.632210 6.768709 41 H 3.955894 4.916830 4.920316 10.751158 4.542617 42 H 6.465195 5.755096 8.247496 14.918043 6.342012 43 H 6.038549 5.194183 7.413557 14.630732 6.060860 44 H 3.283483 3.900034 3.763835 10.634473 4.106971 45 H 2.617367 4.195218 2.695275 8.931417 3.813705 46 H 5.622702 7.073842 2.924819 9.532006 6.710783 47 H 6.652375 7.841615 3.442815 10.485857 7.718582 48 H 5.881066 6.795665 4.132941 11.228253 6.762006 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054488 4.644411 4.772421 3.903910 4.683081 18 C 6.703017 4.263463 4.238715 3.656582 4.326141 19 C 10.730428 8.836418 8.881911 8.881638 9.192109 20 C 7.544256 5.242697 5.250234 4.912801 5.438269 21 C 8.530575 6.309415 6.508924 6.131034 6.725376 22 C 9.484765 7.380775 7.568030 7.321332 7.829566 23 C 9.563895 7.548906 7.585635 7.508455 7.869294 24 C 8.698719 6.687516 6.542271 6.558382 6.808797 25 C 7.652946 5.487329 5.288064 5.200208 5.508603 26 C 3.288785 2.527655 1.516856 2.516161 3.004353 27 C 4.020743 3.635618 2.525752 3.555135 3.568257 28 C 4.601420 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106091 4.334196 5.072474 5.081263 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564196 33 H 1.077247 2.824507 3.701132 4.708876 5.897311 34 H 4.702448 2.635687 1.919557 2.480673 3.010679 35 H 4.635090 2.753794 2.157521 1.089632 2.153933 36 H 7.919309 5.584684 5.822189 4.936930 5.688741 37 H 8.706256 6.488305 6.815137 6.306692 7.009522 38 H 10.310793 8.253307 8.534862 8.253694 8.805586 39 H 9.002517 7.132180 6.871169 7.025580 7.144470 40 H 7.110896 4.981090 4.553580 4.566514 4.737013 41 H 4.528541 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037552 43 H 4.438191 5.042315 4.676272 5.095197 5.453681 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182668 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828303 7.188271 6.530940 10.535845 7.363989 28 C 6.071712 8.467167 7.875496 11.878827 8.740175 29 C 6.522820 8.911507 8.508114 12.900158 9.518454 30 C 5.828942 8.134683 7.910538 12.683251 9.047372 31 C 4.499867 6.781643 6.560178 11.427218 7.714893 32 H 7.058356 8.499351 7.730626 10.101939 8.036094 33 H 5.474572 7.183822 7.018305 11.441234 8.011364 34 H 2.471885 4.215842 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032374 2.676903 4.580455 2.144324 41 H 4.848317 7.103296 6.269616 9.803105 6.921681 42 H 7.580029 9.971269 9.580132 13.922533 10.586927 43 H 6.474262 8.684000 8.601407 13.555838 9.809053 44 H 3.044833 4.662685 4.599769 9.536056 5.744251 45 H 2.631277 3.929382 3.454795 7.854754 4.314306 46 H 2.745178 4.782773 4.140800 8.473215 5.014656 47 H 2.699150 4.526646 4.395811 9.381810 5.560741 48 H 3.427842 5.713703 5.375103 10.150659 6.475181 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015677 9.054214 9.000452 7.886269 6.675569 27 C 8.707196 9.619739 9.370681 8.140694 7.048272 28 C 10.084170 11.001243 10.734294 9.485973 8.414383 29 C 10.820554 11.834400 11.695286 10.506545 9.357648 30 C 10.279457 11.387150 11.408389 10.317628 9.086625 31 C 8.923402 10.050459 10.127072 9.085928 7.826823 32 H 8.961986 9.525610 9.241074 8.344318 7.703705 33 H 8.978485 10.028898 10.215419 9.381242 8.253469 34 H 5.150191 6.028439 5.845085 4.704527 3.519375 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287241 9.088100 8.706869 7.420462 6.425485 42 H 11.895136 12.900328 12.735462 11.527313 10.398111 43 H 10.990086 12.147999 12.254041 11.213264 9.952421 44 H 6.707662 7.877595 8.207127 7.446375 6.198520 45 H 5.309636 6.355456 6.568330 5.797381 4.631553 46 H 6.363199 7.338809 7.212725 6.061519 4.841824 47 H 6.749456 7.894713 8.044372 7.084358 5.783810 48 H 7.780929 8.868502 8.852827 7.736646 6.467098 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140949 5.140108 5.716534 6.264114 6.259517 33 H 3.391213 4.303529 4.732790 4.444664 3.555383 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949464 4.038497 36 H 7.235027 8.256941 9.529092 9.938332 9.113069 37 H 8.325905 9.154330 10.513642 11.135359 10.472037 38 H 10.034671 10.647025 12.029428 12.830504 12.335106 39 H 8.102661 8.174853 9.471865 10.586608 10.537724 40 H 5.847110 6.099537 7.447743 8.446295 8.271491 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196982 5.175522 5.236265 4.262827 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360046 3.611984 4.716920 5.485408 5.324401 47 H 3.996064 4.611341 5.522887 5.913111 5.448200 48 H 2.664159 3.039033 3.795495 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720919 0.000000 33 H 2.930147 4.152623 0.000000 34 H 4.416303 5.385350 5.244199 0.000000 35 H 2.803854 7.005381 4.399699 3.489750 0.000000 36 H 7.763250 9.346550 8.018284 5.252160 5.199633 37 H 9.097922 9.409919 9.050676 5.697540 6.828509 38 H 10.983885 10.346183 10.833154 7.058329 8.936544 39 H 9.378734 8.349600 9.753917 4.965058 8.038298 40 H 7.068438 7.169764 7.725656 2.692917 5.585118 41 H 3.358287 5.065720 5.002542 3.154103 4.414042 42 H 3.376724 6.948069 5.218393 6.904250 5.946839 43 H 2.129348 6.938508 3.783358 6.532513 4.530009 44 H 2.971431 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705984 2.394658 3.255363 46 H 4.353231 7.438345 6.390446 2.554059 3.054014 47 H 4.500980 8.580167 6.691437 3.838818 2.508829 48 H 3.199625 7.596602 5.773590 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264137 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303707 4.943407 4.291270 0.000000 40 H 4.768317 4.285667 4.942264 2.466165 0.000000 41 H 8.176549 8.845193 10.139089 7.350625 5.424776 42 H 10.993529 12.213378 13.901201 11.568680 9.467826 43 H 9.609602 11.098063 13.062258 11.487137 9.183544 44 H 5.522797 6.718533 8.684806 7.984346 5.778379 45 H 4.826115 5.501559 7.205784 6.319654 4.273404 46 H 5.800380 6.802815 8.359031 6.286909 3.970201 47 H 5.429799 6.937247 8.818642 7.498716 5.131854 48 H 6.718277 8.072713 9.857309 7.990365 5.624811 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245732 4.714973 0.000000 45 H 4.478130 7.181693 6.118547 1.767180 0.000000 46 H 3.372015 6.437116 6.187964 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767089 4.906080 48 H 3.316139 5.104181 4.705443 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972959430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574453301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000009 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3459 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1212 314. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000075 0.000005423 0.000002054 2 9 0.000002802 0.000004139 0.000001926 3 9 -0.000002515 -0.000002223 -0.000001186 4 8 -0.000001007 -0.000001282 -0.000000624 5 7 0.000004471 -0.000001307 0.000000154 6 7 0.000004350 -0.000003507 -0.000000732 7 7 0.000007238 -0.000002953 -0.000000184 8 7 -0.000001430 0.000001174 0.000000283 9 7 -0.000003542 -0.000007256 -0.000003186 10 6 0.000005956 -0.000004378 -0.000000947 11 6 0.000006132 -0.000000913 0.000000516 12 6 0.000002988 0.000000565 0.000000599 13 6 0.000000264 0.000000841 0.000000338 14 6 -0.000001062 0.000003036 0.000001004 15 6 -0.000003833 0.000003256 0.000000720 16 6 -0.000000846 0.000003018 0.000001027 17 6 -0.000000225 0.000003788 0.000001398 18 6 -0.000001100 0.000001594 0.000000489 19 6 -0.000003193 -0.000005690 -0.000002636 20 6 -0.000001605 -0.000000274 -0.000000356 21 6 -0.000000854 -0.000000123 -0.000000152 22 6 -0.000001355 -0.000001896 -0.000000903 23 6 -0.000002649 -0.000003885 -0.000001789 24 6 -0.000003342 -0.000004100 -0.000001969 25 6 -0.000002836 -0.000002303 -0.000001230 26 6 0.000000130 0.000000896 0.000000360 27 6 -0.000001169 -0.000000750 -0.000000429 28 6 -0.000001287 -0.000000571 -0.000000410 29 6 0.000000016 0.000001064 0.000000411 30 6 0.000001382 0.000002672 0.000001224 31 6 0.000001467 0.000002531 0.000001153 32 1 0.000006271 -0.000006392 -0.000001583 33 1 0.000006542 0.000000876 0.000001172 34 1 -0.000001261 -0.000001129 -0.000000591 35 1 -0.000000101 0.000004569 0.000001719 36 1 0.000000070 0.000004581 0.000001733 37 1 0.000000083 0.000001419 0.000000549 38 1 -0.000000829 -0.000001733 -0.000000790 39 1 -0.000004290 -0.000005644 -0.000002700 40 1 -0.000003383 -0.000002449 -0.000001370 41 1 -0.000002133 -0.000002117 -0.000001079 42 1 -0.000000095 0.000001114 0.000000425 43 1 0.000002369 0.000004061 0.000001843 44 1 0.000003928 0.000002232 0.000001364 45 1 0.000002979 0.000000067 0.000000402 46 1 -0.000004810 0.000001722 0.000000015 47 1 -0.000004752 0.000004844 0.000001205 48 1 -0.000004012 0.000003395 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007256 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000026 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= -5.59D-11 DEPred=-2.04D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.58465082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 -0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24163 -0.00000 0.00000 0.00001 0.00001 1.24164 D6 -0.85336 0.00000 0.00000 0.00001 0.00001 -0.85335 D7 -2.93646 -0.00000 0.00000 0.00001 0.00001 -2.93644 D8 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 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-0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000030 0.000004 NO Predicted change in Energy=-1.032391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102892 6.706430 2 9 0 -1.699287 11.030184 3.033304 3 9 0 2.320448 9.171561 -0.074977 4 8 0 1.177587 8.315620 4.491153 5 7 0 1.079822 11.286297 4.981164 6 7 0 2.364982 11.070302 5.328410 7 7 0 2.159983 13.023992 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576362 4.014570 12.029167 10 6 0 2.968584 12.139616 4.846995 11 6 0 0.978608 12.447410 4.314590 12 6 0 0.046872 10.313653 5.240526 13 6 0 0.063545 9.133612 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261706 7.089063 3.486863 16 6 0 -1.427503 7.895023 5.824003 17 6 0 -2.170436 7.374861 8.072040 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820368 4.524929 11.313507 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208767 6.272158 10.078873 22 6 0 0.686833 5.661146 10.934426 23 6 0 1.889665 5.153216 10.432857 24 6 0 2.180742 5.263793 9.070525 25 6 0 1.275240 5.874542 8.223241 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221026 9.172607 1.994437 28 6 0 1.316982 9.629083 0.693066 29 6 0 0.422670 10.534027 0.153051 30 6 0 -0.605857 11.000339 0.960005 31 6 0 -0.699054 10.542213 2.258817 32 1 0 4.029054 12.289120 4.964854 33 1 0 0.039482 12.822849 3.943715 34 1 0 0.993770 7.855481 5.327946 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727309 7.232110 8.981718 37 1 0 -1.126465 6.675090 10.482846 38 1 0 0.465418 5.580139 11.988535 39 1 0 3.109648 4.870323 8.684114 40 1 0 1.494056 5.954957 7.169055 41 1 0 1.937974 8.466350 2.381139 42 1 0 0.532958 10.865624 -0.868452 43 1 0 -1.330837 11.713233 0.596384 44 1 0 -0.907609 10.831391 5.208776 45 1 0 0.198748 9.920697 6.242959 46 1 0 -0.410903 6.452189 3.721443 47 1 0 -2.176926 6.517082 3.627401 48 1 0 -1.196964 7.386876 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382283 3.403410 5.619237 3.012407 0.000000 6 N 6.200817 4.667698 5.727460 3.114351 1.348655 7 N 7.487672 4.501067 5.766192 4.817836 2.185693 8 N 2.551119 5.225418 7.391476 2.794644 4.523124 9 N 9.328490 12.568885 13.216739 9.004155 10.430009 10 C 7.363525 5.129263 5.784051 4.237599 2.076915 11 C 6.297477 3.289581 5.639151 4.140346 1.342665 12 C 3.966704 2.904189 5.893055 2.414998 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437289 3.822758 15 C 3.753058 3.991194 5.464003 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242774 9.474706 4.991696 5.951220 18 C 2.538429 6.274706 8.761421 4.098530 5.466546 19 C 8.171747 11.458944 12.310105 7.975749 9.425718 20 C 3.975516 7.546843 9.489554 4.772253 6.241997 21 C 4.688369 8.631368 10.858368 6.109037 7.265583 22 C 6.059779 9.846211 11.670419 6.985902 8.199884 23 C 6.749153 10.108053 11.258209 6.768434 8.245696 24 C 6.283957 9.206190 9.946376 5.593801 7.362436 25 C 4.971843 7.897082 8.990173 4.460591 6.311604 26 C 5.203818 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613594 2.343332 2.640059 3.661716 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740382 3.611749 2.347312 4.930554 4.930358 30 C 6.833071 2.344152 3.602620 4.780941 4.369554 31 C 5.530500 1.355880 4.054957 3.669173 3.336051 32 H 8.282699 6.174924 6.167529 4.913650 3.115106 33 H 6.210109 2.658159 5.889363 4.680822 2.125935 34 H 4.140270 4.753596 5.716968 0.972490 3.449371 35 H 2.844580 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132028 10.548225 6.048750 6.850921 37 H 4.410670 8.648159 11.383375 6.625736 7.509957 38 H 6.753321 10.704443 12.722727 8.012538 9.057648 39 H 7.106748 9.643724 9.790055 5.760542 7.680935 40 H 4.914954 7.284217 7.969032 3.583858 5.777685 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890164 43 H 7.268916 2.557516 4.499190 5.745015 5.021936 44 H 3.696891 2.323564 6.410416 3.345464 2.051494 45 H 3.624438 3.890422 6.706649 2.569674 2.057494 46 H 4.224061 4.805362 5.409997 2.566735 5.213229 47 H 3.538583 4.577028 6.401581 3.903020 5.931652 48 H 4.648406 3.725024 4.678875 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849089 6.687458 0.000000 9 N 9.805659 12.011534 7.606902 0.000000 10 C 1.318912 1.355953 6.150975 10.861371 0.000000 11 C 2.201429 1.318532 5.760407 11.720743 2.082834 12 C 2.440057 3.587216 3.289163 9.910672 3.467768 13 C 3.199087 4.419367 2.954256 9.961471 4.224328 14 C 4.643882 5.818385 2.463368 10.008400 5.715317 15 C 5.691610 6.888962 3.133181 10.287389 6.727065 16 C 4.971011 6.463241 1.301480 8.865701 6.188432 17 C 6.461719 8.097016 2.300805 7.744424 7.714488 18 C 5.739141 7.616698 1.376340 6.843815 7.043544 19 C 8.880916 11.094830 6.465147 1.159381 9.991056 20 C 6.218558 8.288061 2.455723 5.377841 7.513910 21 C 7.225876 9.252740 3.729501 4.819498 8.479102 22 C 7.968850 10.078030 4.867716 3.501293 9.177896 23 C 7.828999 10.035722 5.070848 2.586439 9.009757 24 C 6.910349 9.155439 4.228681 3.501696 8.107765 25 C 6.046776 8.245233 2.849258 4.820761 7.315572 26 C 3.623618 4.165872 4.410382 11.311541 4.260294 27 C 4.003156 4.542506 5.168118 11.526004 4.471486 28 C 4.966067 4.962064 6.510769 12.850476 5.126957 29 C 5.553783 5.069207 7.179010 13.910113 5.576083 30 C 5.283345 4.724765 6.658581 13.741116 5.402155 31 C 4.369165 4.260280 5.336465 12.503962 4.764655 32 H 2.094474 2.144663 6.881634 10.889336 1.077422 33 H 3.224400 2.146904 6.089155 12.468755 3.140440 34 H 3.495039 5.414600 1.963202 8.144246 4.741837 35 H 5.064011 5.867500 3.314919 10.914582 6.006625 36 H 7.349137 8.954187 3.340512 7.705569 8.580370 37 H 7.620782 9.509323 4.075694 5.620148 8.853999 38 H 8.837845 10.897250 5.825662 3.482906 10.014698 39 H 7.089077 9.347727 4.861877 3.484181 8.221071 40 H 5.505746 7.691310 2.492031 5.632210 6.768767 41 H 3.955920 4.916814 4.920311 10.751144 4.542630 42 H 6.465238 5.755109 8.247495 14.918037 6.342055 43 H 6.038585 5.194209 7.413560 14.630740 6.060901 44 H 3.283480 3.900037 3.763856 10.634509 4.106971 45 H 2.617358 4.195219 2.695288 8.931451 3.813700 46 H 5.622708 7.073833 2.924805 9.531976 6.710784 47 H 6.652381 7.841615 3.442802 10.485827 7.718586 48 H 5.881083 6.795665 4.132932 11.228229 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054478 4.644397 4.772414 3.903911 4.683088 18 C 6.703019 4.263465 4.238713 3.656581 4.326137 19 C 10.730453 8.836442 8.881916 8.881634 9.192087 20 C 7.544266 5.242708 5.250235 4.912799 5.438258 21 C 8.530566 6.309409 6.508916 6.131031 6.725371 22 C 9.484764 7.380777 7.568025 7.321329 7.829556 23 C 9.563916 7.548928 7.585639 7.508452 7.869275 24 C 8.698759 6.687555 6.542285 6.558379 6.808770 25 C 7.652982 5.487366 5.288079 5.200206 5.508578 26 C 3.288773 2.527655 1.516856 2.516161 3.004353 27 C 4.020723 3.635618 2.525752 3.555135 3.568256 28 C 4.601402 4.770870 3.793463 4.696252 4.572378 29 C 4.613947 5.106093 4.334196 5.072473 5.081260 30 C 3.982184 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119505 6.636151 7.564205 33 H 1.077247 2.824506 3.701115 4.708871 5.897296 34 H 4.702439 2.635692 1.919558 2.480670 3.010674 35 H 4.635094 2.753792 2.157521 1.089632 2.153933 36 H 7.919296 5.584667 5.822180 4.936931 5.688751 37 H 8.706228 6.488281 6.815120 6.306688 7.009525 38 H 10.310781 8.253300 8.534852 8.253690 8.805580 39 H 9.002573 7.132233 6.871191 7.025577 7.144436 40 H 7.110950 4.981145 4.553606 4.566512 4.736978 41 H 4.528516 3.894212 2.722211 3.780572 3.654791 42 H 5.437332 6.153094 5.413544 6.115783 6.037549 43 H 4.438199 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272777 1.087361 2.157213 2.846148 4.212736 46 H 6.182656 4.174695 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818003 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828302 7.188266 6.530935 10.535838 7.363984 28 C 6.071710 8.467163 7.875492 11.878818 8.740169 29 C 6.522819 8.911504 8.508111 12.900155 9.518451 30 C 5.828941 8.134681 7.910538 12.683255 9.047373 31 C 4.499867 6.781640 6.560178 11.427224 7.714895 32 H 7.058345 8.499307 7.730598 10.101929 8.036069 33 H 5.474577 7.183827 7.018318 11.441269 8.011385 34 H 2.471882 4.215833 3.205200 7.089145 3.804140 35 H 2.117586 4.259727 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803092 6.921672 42 H 7.580028 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683998 8.601409 13.555845 9.809056 44 H 3.044840 4.662683 4.599783 9.536090 5.744273 45 H 2.631268 3.929357 3.454793 7.854786 4.314319 46 H 2.745178 4.782779 4.140793 8.473186 5.014641 47 H 2.699151 4.526658 4.395807 9.381782 5.560728 48 H 3.427843 5.713709 5.375098 10.150637 6.475170 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054208 9.000452 7.886278 6.675579 27 C 8.707183 9.619726 9.370674 8.140695 7.048274 28 C 10.084157 11.001230 10.734286 9.485972 8.414383 29 C 10.820545 11.834391 11.695282 10.506547 9.357651 30 C 10.279452 11.387146 11.408392 10.317637 9.086633 31 C 8.923398 10.050457 10.127077 9.085941 7.826834 32 H 8.961928 9.525559 9.241060 8.344341 7.703725 33 H 8.978494 10.028913 10.215450 9.381285 8.253509 34 H 5.150177 6.028428 5.845083 4.704535 3.519386 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287224 9.088082 8.706857 7.420458 6.425483 42 H 11.895126 12.900318 12.735457 11.527314 10.398113 43 H 10.990084 12.147998 12.254047 11.213275 9.952431 44 H 6.707670 7.877611 8.207158 7.446420 6.198562 45 H 5.309627 6.355459 6.568358 5.797429 4.631600 46 H 6.363191 7.338795 7.212699 6.061484 4.841791 47 H 6.749454 7.894704 8.044347 7.084321 5.783775 48 H 7.780924 8.868492 8.852808 7.736620 6.467075 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140976 5.140141 5.716581 6.264168 6.259566 33 H 3.391181 4.303487 4.732744 4.444623 3.555353 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256935 9.529088 9.938329 9.113066 37 H 8.325889 9.154311 10.513625 11.135344 10.472025 38 H 10.034660 10.647008 12.029411 12.830492 12.335099 39 H 8.102677 8.174859 9.471868 10.586616 10.537738 40 H 5.847128 6.099549 7.447750 8.446305 8.271506 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433355 5.668932 6.124810 5.451845 46 H 3.360044 3.611982 4.716917 5.485404 5.324397 47 H 3.996064 4.611341 5.522886 5.913109 5.448197 48 H 2.664159 3.039033 3.795494 4.215035 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720955 0.000000 33 H 2.930123 4.152623 0.000000 34 H 4.416303 5.385344 5.244188 0.000000 35 H 2.803854 7.005391 4.399701 3.489749 0.000000 36 H 7.763246 9.346496 8.018289 5.252149 5.199634 37 H 9.097911 9.409833 9.050669 5.697519 6.828508 38 H 10.983879 10.346111 10.833162 7.058314 8.936544 39 H 9.378752 8.349656 9.753972 4.965075 8.038299 40 H 7.068457 7.169821 7.725707 2.692947 5.585119 41 H 3.358287 5.065744 5.002499 3.154101 4.414043 42 H 3.376724 6.948128 5.218353 6.904249 5.946839 43 H 2.129348 6.938559 3.783338 6.532513 4.530009 44 H 2.971426 5.153165 2.542295 3.533480 2.451457 45 H 4.131068 4.681263 3.705992 2.394666 3.255355 46 H 4.353228 7.438350 6.390427 2.554053 3.054014 47 H 4.500978 8.580174 6.691429 3.838812 2.508830 48 H 3.199622 7.596621 5.773570 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845172 10.139068 7.350627 5.424785 42 H 10.993526 12.213363 13.901188 11.568685 9.467834 43 H 9.609600 11.098053 13.062254 11.487154 9.183560 44 H 5.522791 6.718523 8.684814 7.984401 5.778434 45 H 4.826086 5.501527 7.205776 6.319720 4.273473 46 H 5.800389 6.802815 8.359021 6.286866 3.970156 47 H 5.429815 6.937259 8.818640 7.498668 5.131804 48 H 6.718286 8.072715 9.857302 7.990332 5.624780 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372014 6.437112 6.187960 4.651481 4.331312 47 H 4.720722 6.816597 6.074777 4.767092 4.906074 48 H 3.316141 5.104178 4.705439 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971728046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573221953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 921 628. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2114 1156. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000026 0.000005419 0.000002067 2 9 0.000002763 0.000004183 0.000001945 3 9 -0.000002591 -0.000002194 -0.000001137 4 8 -0.000001033 -0.000001263 -0.000000660 5 7 0.000004807 -0.000001107 0.000000017 6 7 0.000004576 -0.000003541 -0.000000715 7 7 0.000006971 -0.000002916 -0.000000159 8 7 -0.000001419 0.000001235 0.000000298 9 7 -0.000003551 -0.000007236 -0.000003166 10 6 0.000005878 -0.000004724 -0.000000900 11 6 0.000006032 -0.000000619 0.000000533 12 6 0.000002892 0.000000449 0.000000605 13 6 0.000000308 0.000000594 0.000000396 14 6 -0.000001112 0.000003020 0.000001007 15 6 -0.000003815 0.000003286 0.000000754 16 6 -0.000000733 0.000002960 0.000001089 17 6 -0.000000355 0.000003765 0.000001364 18 6 -0.000001039 0.000001647 0.000000360 19 6 -0.000003336 -0.000005589 -0.000002806 20 6 -0.000001576 -0.000000305 -0.000000313 21 6 -0.000000924 -0.000000129 -0.000000112 22 6 -0.000001243 -0.000001981 -0.000000958 23 6 -0.000002511 -0.000003956 -0.000001781 24 6 -0.000003340 -0.000004091 -0.000001775 25 6 -0.000002753 -0.000002315 -0.000001230 26 6 0.000000290 0.000000802 0.000000417 27 6 -0.000001036 -0.000000797 -0.000000588 28 6 -0.000001235 -0.000000645 -0.000000316 29 6 0.000000047 0.000001051 0.000000409 30 6 0.000001431 0.000002729 0.000001037 31 6 0.000001235 0.000002708 0.000001179 32 1 0.000006316 -0.000006383 -0.000001615 33 1 0.000006546 0.000000855 0.000001218 34 1 -0.000001276 -0.000001117 -0.000000571 35 1 -0.000000128 0.000004607 0.000001703 36 1 0.000000055 0.000004580 0.000001743 37 1 0.000000065 0.000001377 0.000000540 38 1 -0.000000870 -0.000001753 -0.000000778 39 1 -0.000004314 -0.000005583 -0.000002701 40 1 -0.000003377 -0.000002410 -0.000001369 41 1 -0.000002187 -0.000002097 -0.000001091 42 1 -0.000000106 0.000001125 0.000000427 43 1 0.000002379 0.000004060 0.000001870 44 1 0.000003834 0.000002255 0.000001332 45 1 0.000002986 0.000000072 0.000000469 46 1 -0.000004800 0.000001718 0.000000022 47 1 -0.000004760 0.000004839 0.000001203 48 1 -0.000004019 0.000003414 0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007236 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000068 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 5.46D-12 DEPred=-1.03D-11 R=-5.29D-01 Trust test=-5.29D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.00357666D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27828 0.72172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 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2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 -0.00000 0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.269445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902442 8.102873 6.706422 2 9 0 -1.699277 11.030194 3.033316 3 9 0 2.320437 9.171559 -0.074986 4 8 0 1.177585 8.315605 4.491145 5 7 0 1.079834 11.286288 4.981160 6 7 0 2.365000 11.070283 5.328377 7 7 0 2.159985 13.023989 4.212444 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576365 4.014597 12.029183 10 6 0 2.968596 12.139602 4.846965 11 6 0 0.978610 12.447411 4.314605 12 6 0 0.046885 10.313644 5.240529 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261718 7.089067 3.486859 16 6 0 -1.427504 7.895020 5.824002 17 6 0 -2.170444 7.374842 8.072033 18 6 0 -0.877059 7.027929 7.795430 19 6 0 2.820369 4.524950 11.313520 20 6 0 0.069205 6.385526 8.712604 21 6 0 -0.208784 6.272136 10.078870 22 6 0 0.686818 5.661132 10.934427 23 6 0 1.889665 5.153229 10.432866 24 6 0 2.180756 5.263827 9.070539 25 6 0 1.275253 5.874570 8.223250 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221021 9.172603 1.994432 28 6 0 1.316977 9.629084 0.693063 29 6 0 0.422669 10.534037 0.153055 30 6 0 -0.605853 11.000351 0.960014 31 6 0 -0.699050 10.542220 2.258824 32 1 0 4.029069 12.289100 4.964804 33 1 0 0.039478 12.822858 3.943753 34 1 0 0.993770 7.855470 5.327940 35 1 0 -2.085064 8.974372 4.124947 36 1 0 -2.727321 7.232085 8.981708 37 1 0 -1.126494 6.675046 10.482837 38 1 0 0.465392 5.580108 11.988532 39 1 0 3.109674 4.870379 8.684133 40 1 0 1.494080 5.955000 7.169068 41 1 0 1.937966 8.466340 2.381129 42 1 0 0.532956 10.865637 -0.868447 43 1 0 -1.330830 11.713252 0.596399 44 1 0 -0.907595 10.831383 5.208788 45 1 0 0.198769 9.920684 6.242959 46 1 0 -0.410918 6.452188 3.721434 47 1 0 -2.176941 6.517091 3.627398 48 1 0 -1.196977 7.386883 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848558 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647508 4.215518 4.784174 0.000000 5 N 5.382302 3.403400 5.619233 3.012412 0.000000 6 N 6.200845 4.667682 5.727431 3.114349 1.348655 7 N 7.487688 4.501051 5.766196 4.817849 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523120 9 N 9.328490 12.568875 13.216751 9.004156 10.429994 10 C 7.363549 5.129244 5.784029 4.237604 2.076915 11 C 6.297489 3.289572 5.639167 4.140360 1.342665 12 C 3.966721 2.904188 5.893054 2.414999 1.442322 13 C 3.993444 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753047 3.991195 5.464004 2.909155 5.033136 16 C 1.731274 4.206079 7.104552 2.956330 4.300909 17 C 1.711941 6.242776 9.474709 4.991702 5.951236 18 C 2.538429 6.274703 8.761426 4.098533 5.466550 19 C 8.171747 11.458934 12.310116 7.975750 9.425706 20 C 3.975516 7.546838 9.489560 4.772256 6.241995 21 C 4.688368 8.631368 10.858379 6.109047 7.265597 22 C 6.059778 9.846208 11.670432 6.985911 8.199892 23 C 6.749153 10.108044 11.258219 6.768436 8.245686 24 C 6.283958 9.206177 9.946381 5.593795 7.362410 25 C 4.971844 7.897069 8.990176 4.460583 6.311579 26 C 5.203823 2.363852 3.615359 2.349414 2.870369 27 C 6.352175 3.613595 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740384 3.611749 2.347312 4.930554 4.930349 30 C 6.833074 2.344152 3.602620 4.780941 4.369544 31 C 5.530504 1.355880 4.054957 3.669173 3.336042 32 H 8.282727 6.174903 6.167493 4.913652 3.115106 33 H 6.210112 2.658159 5.889399 4.680840 2.125935 34 H 4.140277 4.753595 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132031 10.548228 6.048757 6.850940 37 H 4.410668 8.648165 11.383389 6.625752 7.509986 38 H 6.753320 10.704443 12.722742 8.012551 9.057665 39 H 7.106750 9.643705 9.790057 5.760529 7.680895 40 H 4.914957 7.284199 7.969030 3.583838 5.777644 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268919 2.557516 4.499190 5.745015 5.021925 44 H 3.696902 2.323567 6.410419 3.345464 2.051494 45 H 3.624465 3.890424 6.706646 2.569673 2.057495 46 H 4.224051 4.805363 5.409998 2.566733 5.213231 47 H 3.538566 4.577029 6.401582 3.903019 5.931652 48 H 4.648396 3.725026 4.678875 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687456 0.000000 9 N 9.805657 12.011523 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861369 0.000000 11 C 2.201429 1.318532 5.760401 11.720725 2.082834 12 C 2.440057 3.587216 3.289154 9.910653 3.467768 13 C 3.199080 4.419371 2.954254 9.961467 4.224325 14 C 4.643879 5.818384 2.463369 10.008403 5.715314 15 C 5.691604 6.888964 3.133189 10.287406 6.727061 16 C 4.971019 6.463243 1.301480 8.865702 6.188438 17 C 6.461748 8.097030 2.300805 7.744424 7.714514 18 C 5.739158 7.616703 1.376340 6.843816 7.043559 19 C 8.880916 11.094820 6.465148 1.159381 9.991057 20 C 6.218570 8.288063 2.455724 5.377841 7.513922 21 C 7.225909 9.252758 3.729503 4.819497 8.479135 22 C 7.968878 10.078042 4.867717 3.501293 9.177924 23 C 7.829003 10.035715 5.070849 2.586439 9.009761 24 C 6.910329 9.155415 4.228682 3.501696 8.107746 25 C 6.046758 8.245211 2.849258 4.820761 7.315555 26 C 3.623599 4.165871 4.410381 11.311540 4.260279 27 C 4.003133 4.542511 5.168120 11.526010 4.471470 28 C 4.966039 4.962064 6.510771 12.850483 5.126933 29 C 5.553753 5.069199 7.179011 13.910115 5.576054 30 C 5.283319 4.724751 6.658580 13.741114 5.402126 31 C 4.369143 4.260268 5.336463 12.503957 4.764633 32 H 2.094474 2.144663 6.881640 10.889343 1.077422 33 H 3.224400 2.146904 6.089145 12.468729 3.140440 34 H 3.495039 5.414608 1.963202 8.144247 4.741842 35 H 5.064006 5.867495 3.314918 10.914581 6.006619 36 H 7.349172 8.954205 3.340512 7.705569 8.580402 37 H 7.620834 9.509356 4.075696 5.620147 8.854050 38 H 8.837884 10.897272 5.825663 3.482906 10.014738 39 H 7.089037 9.347687 4.861877 3.484181 8.221032 40 H 5.505703 7.691271 2.492031 5.632210 6.768727 41 H 3.955901 4.916826 4.920314 10.751154 4.542621 42 H 6.465207 5.755099 8.247496 14.918041 6.342024 43 H 6.038559 5.194190 7.413558 14.630735 6.060871 44 H 3.283482 3.900034 3.763841 10.634484 4.106971 45 H 2.617365 4.195219 2.695279 8.931428 3.813704 46 H 5.622704 7.073839 2.924815 9.531997 6.710784 47 H 6.652377 7.841615 3.442812 10.485848 7.718583 48 H 5.881071 6.795665 4.132939 11.228246 6.762010 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054485 4.644407 4.772419 3.903910 4.683083 18 C 6.703017 4.263464 4.238714 3.656582 4.326140 19 C 10.730436 8.836425 8.881912 8.881636 9.192103 20 C 7.544260 5.242701 5.250234 4.912801 5.438266 21 C 8.530573 6.309414 6.508922 6.131033 6.725374 22 C 9.484765 7.380776 7.568029 7.321331 7.829563 23 C 9.563902 7.548913 7.585636 7.508454 7.869289 24 C 8.698732 6.687528 6.542275 6.558381 6.808789 25 C 7.652957 5.487340 5.288068 5.200207 5.508596 26 C 3.288781 2.527655 1.516856 2.516161 3.004353 27 C 4.020738 3.635618 2.525752 3.555135 3.568257 28 C 4.601415 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072473 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119499 6.636148 7.564198 33 H 1.077247 2.824507 3.701128 4.708875 5.897306 34 H 4.702446 2.635688 1.919557 2.480672 3.010678 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919306 5.584680 5.822186 4.936931 5.688744 37 H 8.706248 6.488299 6.815132 6.306691 7.009523 38 H 10.310790 8.253306 8.534859 8.253693 8.805584 39 H 9.002534 7.132196 6.871175 7.025579 7.144460 40 H 7.110912 4.981106 4.553588 4.566513 4.737003 41 H 4.528534 3.894212 2.722211 3.780572 3.654791 42 H 5.437338 6.153092 5.413544 6.115784 6.037551 43 H 4.438193 5.042315 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192047 5.723102 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363988 28 C 6.071711 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911507 8.508113 12.900157 9.518453 30 C 5.828942 8.134683 7.910538 12.683252 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714894 32 H 7.058353 8.499339 7.730618 10.101938 8.036088 33 H 5.474574 7.183824 7.018309 11.441245 8.011370 34 H 2.471884 4.215839 3.205205 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667712 3.397195 40 H 3.756133 4.032373 2.676902 4.580454 2.144324 41 H 4.848316 7.103294 6.269614 9.803101 6.921678 42 H 7.580029 9.971269 9.580132 13.922532 10.586926 43 H 6.474262 8.684000 8.601408 13.555841 9.809054 44 H 3.044835 4.662685 4.599774 9.536066 5.744258 45 H 2.631274 3.929375 3.454795 7.854764 4.314310 46 H 2.745178 4.782775 4.140799 8.473206 5.014652 47 H 2.699150 4.526650 4.395810 9.381802 5.560737 48 H 3.427842 5.713705 5.375102 10.150653 6.475178 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015674 9.054213 9.000452 7.886271 6.675572 27 C 8.707192 9.619736 9.370679 8.140695 7.048273 28 C 10.084167 11.001240 10.734291 9.485973 8.414383 29 C 10.820552 11.834397 11.695285 10.506545 9.357649 30 C 10.279456 11.387149 11.408390 10.317631 9.086627 31 C 8.923401 10.050459 10.127074 9.085932 7.826826 32 H 8.961970 9.525597 9.241072 8.344326 7.703712 33 H 8.978488 10.028903 10.215429 9.381255 8.253481 34 H 5.150187 6.028436 5.845084 4.704529 3.519378 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287236 9.088095 8.706866 7.420461 6.425484 42 H 11.895133 12.900325 12.735460 11.527314 10.398112 43 H 10.990086 12.147999 12.254043 11.213267 9.952424 44 H 6.707665 7.877600 8.207136 7.446389 6.198533 45 H 5.309634 6.355458 6.568339 5.797396 4.631567 46 H 6.363197 7.338805 7.212718 6.061509 4.841814 47 H 6.749455 7.894710 8.044365 7.084347 5.783800 48 H 7.780927 8.868499 8.852822 7.736639 6.467092 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140956 5.140117 5.716546 6.264128 6.259530 33 H 3.391204 4.303517 4.732777 4.444652 3.555374 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235026 8.256939 9.529091 9.938331 9.113069 37 H 8.325901 9.154324 10.513637 11.135355 10.472034 38 H 10.034668 10.647020 12.029423 12.830501 12.335105 39 H 8.102666 8.174855 9.471866 10.586610 10.537728 40 H 5.847115 6.099540 7.447745 8.446297 8.271495 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451845 46 H 3.360045 3.611983 4.716918 5.485407 5.324399 47 H 3.996064 4.611341 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795495 4.215037 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720928 0.000000 33 H 2.930140 4.152623 0.000000 34 H 4.416303 5.385349 5.244196 0.000000 35 H 2.803854 7.005384 4.399700 3.489750 0.000000 36 H 7.763249 9.346535 8.018286 5.252157 5.199633 37 H 9.097919 9.409895 9.050675 5.697534 6.828508 38 H 10.983883 10.346164 10.833157 7.058325 8.936544 39 H 9.378739 8.349618 9.753934 4.965063 8.038298 40 H 7.068444 7.169782 7.725671 2.692926 5.585119 41 H 3.358287 5.065727 5.002530 3.154102 4.414042 42 H 3.376724 6.948084 5.218382 6.904250 5.946839 43 H 2.129348 6.938522 3.783352 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353230 7.438346 6.390440 2.554058 3.054014 47 H 4.500980 8.580169 6.691434 3.838816 2.508830 48 H 3.199624 7.596607 5.773584 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264140 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303706 4.943407 4.291269 0.000000 40 H 4.768316 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845187 10.139083 7.350626 5.424779 42 H 10.993528 12.213374 13.901198 11.568681 9.467828 43 H 9.609602 11.098061 13.062257 11.487142 9.183549 44 H 5.522796 6.718531 8.684809 7.984362 5.778395 45 H 4.826107 5.501551 7.205782 6.319674 4.273425 46 H 5.800383 6.802815 8.359028 6.286897 3.970188 47 H 5.429804 6.937250 8.818641 7.498702 5.131839 48 H 6.718280 8.072714 9.857307 7.990356 5.624802 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245730 4.714971 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372014 6.437114 6.187963 4.651479 4.331314 47 H 4.720722 6.816598 6.074780 4.767090 4.906079 48 H 3.316140 5.104180 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972493806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573987686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000006 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1098 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3134 2646. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000127 0.000005406 0.000002048 2 9 0.000002831 0.000004128 0.000001906 3 9 -0.000002486 -0.000002233 -0.000001216 4 8 -0.000001030 -0.000001253 -0.000000603 5 7 0.000004516 -0.000001162 0.000000107 6 7 0.000004291 -0.000003556 -0.000000737 7 7 0.000007115 -0.000002932 -0.000000179 8 7 -0.000001421 0.000001206 0.000000205 9 7 -0.000003552 -0.000007243 -0.000003193 10 6 0.000006007 -0.000004413 -0.000000941 11 6 0.000006135 -0.000000983 0.000000541 12 6 0.000003044 0.000000571 0.000000601 13 6 0.000000247 0.000000812 0.000000254 14 6 -0.000001073 0.000003058 0.000001030 15 6 -0.000003844 0.000003274 0.000000728 16 6 -0.000000882 0.000003024 0.000000983 17 6 -0.000000289 0.000003803 0.000001402 18 6 -0.000001099 0.000001576 0.000000538 19 6 -0.000003188 -0.000005699 -0.000002632 20 6 -0.000001605 -0.000000282 -0.000000322 21 6 -0.000000876 -0.000000118 -0.000000137 22 6 -0.000001363 -0.000001895 -0.000000916 23 6 -0.000002616 -0.000003904 -0.000001776 24 6 -0.000003332 -0.000004106 -0.000001952 25 6 -0.000002813 -0.000002305 -0.000001253 26 6 0.000000137 0.000000915 0.000000313 27 6 -0.000001235 -0.000000732 -0.000000347 28 6 -0.000001237 -0.000000627 -0.000000366 29 6 -0.000000016 0.000001109 0.000000372 30 6 0.000001325 0.000002691 0.000001285 31 6 0.000001502 0.000002481 0.000001185 32 1 0.000006306 -0.000006385 -0.000001576 33 1 0.000006577 0.000000866 0.000001190 34 1 -0.000001248 -0.000001140 -0.000000588 35 1 -0.000000082 0.000004548 0.000001727 36 1 0.000000073 0.000004578 0.000001744 37 1 0.000000090 0.000001418 0.000000543 38 1 -0.000000836 -0.000001731 -0.000000780 39 1 -0.000004292 -0.000005640 -0.000002705 40 1 -0.000003385 -0.000002444 -0.000001379 41 1 -0.000002138 -0.000002108 -0.000001092 42 1 -0.000000087 0.000001122 0.000000395 43 1 0.000002376 0.000004059 0.000001838 44 1 0.000003916 0.000002233 0.000001365 45 1 0.000002976 0.000000068 0.000000409 46 1 -0.000004805 0.000001713 0.000000013 47 1 -0.000004749 0.000004840 0.000001203 48 1 -0.000004012 0.000003389 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007243 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000025 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= -4.55D-13 DEPred=-3.27D-11 R= 1.39D-02 Trust test= 1.39D-02 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.07675227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77752 0.22248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 -0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 -0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 -0.00000 0.00000 -0.00000 2.49166 R13 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0.00000 -3.14062 D97 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D98 -3.13371 0.00000 0.00000 -0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 -0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 0.00000 -0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 -0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 -0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 -0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 0.00000 0.00000 -0.00458 D118 3.13410 0.00000 -0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 -0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 -0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.584603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902440 8.102878 6.706424 2 9 0 -1.699279 11.030191 3.033314 3 9 0 2.320440 9.171561 -0.074984 4 8 0 1.177586 8.315607 4.491147 5 7 0 1.079831 11.286290 4.981161 6 7 0 2.364996 11.070288 5.328383 7 7 0 2.159982 13.023991 4.212446 8 7 0 -0.480229 7.326218 6.511740 9 7 0 3.576364 4.014591 12.029180 10 6 0 2.968592 12.139606 4.846971 11 6 0 0.978608 12.447411 4.314603 12 6 0 0.046882 10.313645 5.240528 13 6 0 0.063547 9.133606 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261715 7.089066 3.486859 16 6 0 -1.427504 7.895020 5.824001 17 6 0 -2.170442 7.374847 8.072034 18 6 0 -0.877058 7.027930 7.795431 19 6 0 2.820369 4.524945 11.313517 20 6 0 0.069205 6.385527 8.712603 21 6 0 -0.208779 6.272144 10.078871 22 6 0 0.686822 5.661137 10.934427 23 6 0 1.889665 5.153226 10.432864 24 6 0 2.180751 5.263816 9.070535 25 6 0 1.275249 5.874561 8.223248 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221023 9.172604 1.994433 28 6 0 1.316979 9.629085 0.693064 29 6 0 0.422670 10.534035 0.153054 30 6 0 -0.605853 11.000348 0.960012 31 6 0 -0.699050 10.542218 2.258823 32 1 0 4.029064 12.289106 4.964814 33 1 0 0.039476 12.822857 3.943748 34 1 0 0.993771 7.855472 5.327941 35 1 0 -2.085064 8.974370 4.124946 36 1 0 -2.727318 7.232092 8.981710 37 1 0 -1.126485 6.675060 10.482840 38 1 0 0.465400 5.580120 11.988534 39 1 0 3.109666 4.870362 8.684128 40 1 0 1.494073 5.954986 7.169064 41 1 0 1.937969 8.466342 2.381131 42 1 0 0.532957 10.865635 -0.868448 43 1 0 -1.330831 11.713248 0.596396 44 1 0 -0.907598 10.831383 5.208786 45 1 0 0.198765 9.920686 6.242959 46 1 0 -0.410914 6.452187 3.721436 47 1 0 -2.176937 6.517088 3.627398 48 1 0 -1.196974 7.386881 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848556 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647506 4.215518 4.784174 0.000000 5 N 5.382297 3.403402 5.619233 3.012412 0.000000 6 N 6.200838 4.667685 5.727435 3.114349 1.348655 7 N 7.487683 4.501054 5.766196 4.817847 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523121 9 N 9.328489 12.568876 13.216749 9.004156 10.429998 10 C 7.363542 5.129247 5.784032 4.237603 2.076915 11 C 6.297484 3.289573 5.639165 4.140358 1.342665 12 C 3.966717 2.904188 5.893054 2.414999 1.442322 13 C 3.993442 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753050 3.991195 5.464005 2.909156 5.033137 16 C 1.731274 4.206078 7.104552 2.956330 4.300908 17 C 1.711941 6.242775 9.474709 4.991701 5.951231 18 C 2.538429 6.274703 8.761425 4.098532 5.466549 19 C 8.171747 11.458935 12.310114 7.975750 9.425709 20 C 3.975516 7.546839 9.489559 4.772255 6.241995 21 C 4.688369 8.631366 10.858376 6.109044 7.265592 22 C 6.059778 9.846208 11.670428 6.985909 8.199889 23 C 6.749153 10.108045 11.258217 6.768436 8.245688 24 C 6.283957 9.206180 9.946381 5.593797 7.362418 25 C 4.971844 7.897072 8.990177 4.460586 6.311587 26 C 5.203822 2.363852 3.615359 2.349413 2.870370 27 C 6.352174 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930351 30 C 6.833073 2.344152 3.602621 4.780941 4.369545 31 C 5.530503 1.355880 4.054957 3.669173 3.336043 32 H 8.282720 6.174907 6.167499 4.913653 3.115106 33 H 6.210109 2.658159 5.889394 4.680837 2.125935 34 H 4.140275 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132029 10.548228 6.048755 6.850934 37 H 4.410669 8.648162 11.383385 6.625748 7.509976 38 H 6.753320 10.704442 12.722738 8.012547 9.057658 39 H 7.106749 9.643710 9.790058 5.760533 7.680907 40 H 4.914956 7.284205 7.969032 3.583844 5.777657 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890156 43 H 7.268918 2.557516 4.499190 5.745015 5.021927 44 H 3.696898 2.323566 6.410418 3.345464 2.051494 45 H 3.624458 3.890424 6.706646 2.569673 2.057495 46 H 4.224054 4.805363 5.409999 2.566733 5.213231 47 H 3.538571 4.577028 6.401583 3.903019 5.931652 48 H 4.648399 3.725026 4.678876 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687457 0.000000 9 N 9.805659 12.011526 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861371 0.000000 11 C 2.201429 1.318532 5.760402 11.720729 2.082834 12 C 2.440057 3.587216 3.289156 9.910657 3.467768 13 C 3.199081 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008402 5.715315 15 C 5.691605 6.888964 3.133187 10.287402 6.727062 16 C 4.971017 6.463242 1.301480 8.865701 6.188437 17 C 6.461741 8.097025 2.300805 7.744424 7.714508 18 C 5.739155 7.616701 1.376340 6.843815 7.043556 19 C 8.880917 11.094823 6.465148 1.159381 9.991058 20 C 6.218568 8.288062 2.455724 5.377841 7.513920 21 C 7.225901 9.252752 3.729502 4.819497 8.479126 22 C 7.968871 10.078038 4.867717 3.501292 9.177917 23 C 7.829003 10.035717 5.070849 2.586439 9.009761 24 C 6.910337 9.155423 4.228682 3.501696 8.107754 25 C 6.046765 8.245219 2.849258 4.820761 7.315562 26 C 3.623602 4.165872 4.410381 11.311540 4.260281 27 C 4.003136 4.542511 5.168120 11.526009 4.471473 28 C 4.966043 4.962065 6.510771 12.850481 5.126937 29 C 5.553758 5.069200 7.179011 13.910115 5.576059 30 C 5.283323 4.724754 6.658580 13.741114 5.402131 31 C 4.369146 4.260270 5.336463 12.503958 4.764636 32 H 2.094474 2.144663 6.881639 10.889344 1.077422 33 H 3.224400 2.146904 6.089147 12.468734 3.140440 34 H 3.495039 5.414607 1.963202 8.144247 4.741841 35 H 5.064007 5.867496 3.314918 10.914581 6.006620 36 H 7.349164 8.954199 3.340512 7.705569 8.580394 37 H 7.620820 9.509345 4.075695 5.620147 8.854036 38 H 8.837874 10.897264 5.825663 3.482905 10.014727 39 H 7.089051 9.347701 4.861877 3.484181 8.221046 40 H 5.505718 7.691285 2.492031 5.632210 6.768741 41 H 3.955904 4.916824 4.920314 10.751152 4.542622 42 H 6.465212 5.755101 8.247496 14.918040 6.342029 43 H 6.038563 5.194193 7.413558 14.630736 6.060875 44 H 3.283482 3.900035 3.763843 10.634489 4.106971 45 H 2.617364 4.195219 2.695281 8.931432 3.813704 46 H 5.622705 7.073839 2.924813 9.531992 6.710784 47 H 6.652378 7.841615 3.442809 10.485843 7.718584 48 H 5.881073 6.795665 4.132937 11.228242 6.762012 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896883 2.549943 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054481 4.644404 4.772418 3.903910 4.683085 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730440 8.836428 8.881913 8.881636 9.192099 20 C 7.544260 5.242702 5.250234 4.912800 5.438264 21 C 8.530569 6.309411 6.508920 6.131033 6.725374 22 C 9.484762 7.380775 7.568027 7.321331 7.829562 23 C 9.563905 7.548916 7.585637 7.508453 7.869285 24 C 8.698740 6.687535 6.542278 6.558381 6.808784 25 C 7.652964 5.487346 5.288071 5.200207 5.508592 26 C 3.288780 2.527655 1.516856 2.516161 3.004353 27 C 4.020736 3.635618 2.525752 3.555135 3.568257 28 C 4.601413 4.770869 3.793463 4.696252 4.572379 29 C 4.613953 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564200 33 H 1.077247 2.824506 3.701126 4.708874 5.897305 34 H 4.702445 2.635689 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919301 5.584675 5.822185 4.936931 5.688746 37 H 8.706239 6.488291 6.815128 6.306690 7.009525 38 H 10.310785 8.253302 8.534856 8.253692 8.805584 39 H 9.002546 7.132206 6.871180 7.025579 7.144454 40 H 7.110924 4.981117 4.553593 4.566513 4.736997 41 H 4.528531 3.894212 2.722211 3.780572 3.654792 42 H 5.437337 6.153093 5.413544 6.115784 6.037552 43 H 4.438194 5.042315 4.676272 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212738 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818008 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398864 22 C 5.964651 4.392500 3.763926 2.446765 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709261 1.398247 26 C 3.835225 6.192046 5.723101 10.259295 6.735350 27 C 4.828303 7.188268 6.530938 10.535842 7.363987 28 C 6.071711 8.467165 7.875494 11.878823 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134682 7.910538 12.683252 9.047373 31 C 4.499867 6.781641 6.560178 11.427220 7.714894 32 H 7.058351 8.499332 7.730615 10.101939 8.036085 33 H 5.474573 7.183822 7.018310 11.441249 8.011372 34 H 2.471884 4.215838 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718737 2.721930 4.570632 2.155747 38 H 6.851518 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580454 2.144324 41 H 4.848316 7.103293 6.269613 9.803099 6.921677 42 H 7.580029 9.971268 9.580131 13.922531 10.586925 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044835 4.662683 4.599774 9.536070 5.744260 45 H 2.631273 3.929370 3.454794 7.854768 4.314311 46 H 2.745178 4.782776 4.140798 8.473202 5.014650 47 H 2.699151 4.526653 4.395810 9.381797 5.560735 48 H 3.427842 5.713706 5.375101 10.150649 6.475176 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015672 9.054211 9.000452 7.886274 6.675574 27 C 8.707190 9.619733 9.370678 8.140696 7.048274 28 C 10.084164 11.001237 10.734290 9.485973 8.414384 29 C 10.820549 11.834395 11.695284 10.506547 9.357650 30 C 10.279454 11.387148 11.408390 10.317633 9.086629 31 C 8.923400 10.050458 10.127074 9.085934 7.826829 32 H 8.961960 9.525588 9.241071 8.344334 7.703719 33 H 8.978486 10.028902 10.215433 9.381263 8.253488 34 H 5.150184 6.028433 5.845084 4.704531 3.519381 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910035 4.235251 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287233 9.088092 8.706864 7.420461 6.425485 42 H 11.895131 12.900323 12.735460 11.527315 10.398113 43 H 10.990084 12.147998 12.254044 11.213270 9.952426 44 H 6.707663 7.877600 8.207140 7.446396 6.198539 45 H 5.309630 6.355456 6.568343 5.797404 4.631575 46 H 6.363196 7.338803 7.212714 6.061503 4.841809 47 H 6.749456 7.894710 8.044361 7.084341 5.783793 48 H 7.780927 8.868498 8.852819 7.736634 6.467088 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140960 5.140121 5.716552 6.264135 6.259536 33 H 3.391201 4.303513 4.732772 4.444648 3.555371 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235024 8.256938 9.529090 9.938330 9.113068 37 H 8.325897 9.154320 10.513633 11.135351 10.472031 38 H 10.034665 10.647016 12.029419 12.830498 12.335102 39 H 8.102669 8.174857 9.471868 10.586613 10.537731 40 H 5.847120 6.099544 7.447748 8.446301 8.271499 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720933 0.000000 33 H 2.930138 4.152623 0.000000 34 H 4.416303 5.385349 5.244195 0.000000 35 H 2.803854 7.005385 4.399700 3.489749 0.000000 36 H 7.763248 9.346526 8.018283 5.252155 5.199633 37 H 9.097916 9.409879 9.050668 5.697530 6.828508 38 H 10.983881 10.346151 10.833154 7.058321 8.936544 39 H 9.378743 8.349632 9.753945 4.965067 8.038299 40 H 7.068448 7.169797 7.725682 2.692932 5.585119 41 H 3.358287 5.065730 5.002525 3.154102 4.414043 42 H 3.376724 6.948091 5.218378 6.904250 5.946839 43 H 2.129348 6.938527 3.783350 6.532513 4.530009 44 H 2.971429 5.153165 2.542290 3.533476 2.451456 45 H 4.131067 4.681267 3.705987 2.394662 3.255360 46 H 4.353230 7.438348 6.390438 2.554056 3.054014 47 H 4.500980 8.580170 6.691433 3.838815 2.508830 48 H 3.199624 7.596610 5.773582 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264142 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303705 4.943408 4.291269 0.000000 40 H 4.768314 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845183 10.139079 7.350627 5.424782 42 H 10.993527 12.213370 13.901195 11.568684 9.467831 43 H 9.609601 11.098057 13.062255 11.487146 9.183552 44 H 5.522793 6.718525 8.684807 7.984372 5.778405 45 H 4.826101 5.501542 7.205778 6.319686 4.273438 46 H 5.800385 6.802816 8.359027 6.286889 3.970180 47 H 5.429807 6.937254 8.818642 7.498693 5.131830 48 H 6.718282 8.072714 9.857306 7.990350 5.624797 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187962 4.651480 4.331313 47 H 4.720723 6.816599 6.074779 4.767090 4.906078 48 H 3.316141 5.104180 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972658590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574152473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 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 0.000000066 0.000005410 0.000002057 2 9 0.000002791 0.000004147 0.000001938 3 9 -0.000002542 -0.000002214 -0.000001173 4 8 -0.000001006 -0.000001267 -0.000000619 5 7 0.000004551 -0.000001206 0.000000138 6 7 0.000004398 -0.000003557 -0.000000772 7 7 0.000007107 -0.000002922 -0.000000173 8 7 -0.000001408 0.000001193 0.000000291 9 7 -0.000003592 -0.000007209 -0.000003229 10 6 0.000005947 -0.000004477 -0.000000914 11 6 0.000006137 -0.000000864 0.000000501 12 6 0.000002995 0.000000552 0.000000613 13 6 0.000000259 0.000000757 0.000000334 14 6 -0.000001065 0.000003052 0.000001009 15 6 -0.000003838 0.000003266 0.000000726 16 6 -0.000000843 0.000003013 0.000001041 17 6 -0.000000256 0.000003787 0.000001390 18 6 -0.000001071 0.000001587 0.000000468 19 6 -0.000002997 -0.000005833 -0.000002450 20 6 -0.000001605 -0.000000284 -0.000000332 21 6 -0.000000899 -0.000000109 -0.000000199 22 6 -0.000001490 -0.000001854 -0.000000874 23 6 -0.000002660 -0.000003865 -0.000001852 24 6 -0.000003320 -0.000004066 -0.000002084 25 6 -0.000002860 -0.000002272 -0.000001246 26 6 0.000000185 0.000000862 0.000000361 27 6 -0.000001156 -0.000000761 -0.000000449 28 6 -0.000001244 -0.000000611 -0.000000393 29 6 0.000000013 0.000001071 0.000000408 30 6 0.000001373 0.000002699 0.000001193 31 6 0.000001417 0.000002572 0.000001152 32 1 0.000006295 -0.000006391 -0.000001590 33 1 0.000006554 0.000000877 0.000001195 34 1 -0.000001270 -0.000001126 -0.000000592 35 1 -0.000000099 0.000004572 0.000001713 36 1 0.000000069 0.000004574 0.000001732 37 1 0.000000093 0.000001391 0.000000544 38 1 -0.000000834 -0.000001758 -0.000000753 39 1 -0.000004262 -0.000005634 -0.000002692 40 1 -0.000003376 -0.000002435 -0.000001356 41 1 -0.000002150 -0.000002111 -0.000001083 42 1 -0.000000092 0.000001119 0.000000417 43 1 0.000002378 0.000004061 0.000001850 44 1 0.000003891 0.000002248 0.000001363 45 1 0.000002979 0.000000058 0.000000415 46 1 -0.000004801 0.000001717 0.000000017 47 1 -0.000004752 0.000004846 0.000001206 48 1 -0.000004011 0.000003397 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007209 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000020 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -2.73D-12 DEPred=-2.58D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.67021013D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 -0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13298 -0.00000 0.00000 -0.00000 -0.00000 3.13298 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24163 0.00000 0.00000 -0.00001 -0.00001 1.24162 D6 -0.85335 -0.00000 0.00000 -0.00001 -0.00001 -0.85336 D7 -2.93645 0.00000 0.00000 -0.00001 -0.00001 -2.93646 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 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3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.474781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102863 6.706418 2 9 0 -1.699272 11.030199 3.033323 3 9 0 2.320430 9.171557 -0.074991 4 8 0 1.177584 8.315597 4.491140 5 7 0 1.079841 11.286283 4.981158 6 7 0 2.365010 11.070273 5.328363 7 7 0 2.159989 13.023986 4.212444 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576367 4.014612 12.029191 10 6 0 2.968604 12.139593 4.846952 11 6 0 0.978614 12.447410 4.314611 12 6 0 0.046892 10.313640 5.240530 13 6 0 0.063549 9.133603 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261725 7.089070 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170449 7.374832 8.072029 18 6 0 -0.877061 7.027925 7.795430 19 6 0 2.820371 4.524962 11.313526 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208793 6.272123 10.078868 22 6 0 0.686809 5.661122 10.934426 23 6 0 1.889665 5.153236 10.432871 24 6 0 2.180764 5.263848 9.070546 25 6 0 1.275260 5.874586 8.223256 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221018 9.172601 1.994429 28 6 0 1.316973 9.629084 0.693061 29 6 0 0.422666 10.534041 0.153056 30 6 0 -0.605852 11.000357 0.960018 31 6 0 -0.699048 10.542223 2.258828 32 1 0 4.029078 12.289088 4.964783 33 1 0 0.039480 12.822862 3.943770 34 1 0 0.993770 7.855465 5.327936 35 1 0 -2.085064 8.974376 4.124950 36 1 0 -2.727328 7.232070 8.981702 37 1 0 -1.126511 6.675018 10.482832 38 1 0 0.465376 5.580088 11.988530 39 1 0 3.109690 4.870413 8.684144 40 1 0 1.494094 5.955027 7.169076 41 1 0 1.937961 8.466334 2.381123 42 1 0 0.532953 10.865643 -0.868445 43 1 0 -1.330827 11.713261 0.596406 44 1 0 -0.907587 10.831380 5.208794 45 1 0 0.198779 9.920678 6.242960 46 1 0 -0.410926 6.452188 3.721429 47 1 0 -2.176949 6.517096 3.627397 48 1 0 -1.196985 7.386888 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848563 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382313 3.403397 5.619232 3.012415 0.000000 6 N 6.200859 4.667676 5.727420 3.114348 1.348655 7 N 7.487698 4.501045 5.766198 4.817854 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523117 9 N 9.328490 12.568869 13.216758 9.004157 10.429986 10 C 7.363562 5.129237 5.784020 4.237606 2.076915 11 C 6.297497 3.289568 5.639174 4.140366 1.342665 12 C 3.966731 2.904188 5.893054 2.414999 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753041 3.991195 5.464004 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242778 9.474711 4.991705 5.951245 18 C 2.538429 6.274702 8.761428 4.098535 5.466553 19 C 8.171747 11.458929 12.310122 7.975752 9.425698 20 C 3.975516 7.546836 9.489564 4.772257 6.241994 21 C 4.688368 8.631369 10.858386 6.109053 7.265606 22 C 6.059777 9.846208 11.670439 6.985917 8.199897 23 C 6.749154 10.108040 11.258224 6.768437 8.245680 24 C 6.283958 9.206169 9.946383 5.593791 7.362394 25 C 4.971845 7.897062 8.990177 4.460579 6.311564 26 C 5.203825 2.363852 3.615359 2.349413 2.870367 27 C 6.352176 3.613594 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603294 29 C 7.740385 3.611749 2.347312 4.930554 4.930346 30 C 6.833076 2.344152 3.602621 4.780941 4.369540 31 C 5.530507 1.355880 4.054957 3.669173 3.336038 32 H 8.282741 6.174895 6.167478 4.913653 3.115106 33 H 6.210117 2.658159 5.889414 4.680847 2.125935 34 H 4.140280 4.753595 5.716970 0.972490 3.449373 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442511 7.132033 10.548230 6.048761 6.850951 37 H 4.410667 8.648170 11.383397 6.625762 7.510005 38 H 6.753319 10.704445 12.722751 8.012559 9.057675 39 H 7.106751 9.643695 9.790057 5.760521 7.680871 40 H 4.914959 7.284189 7.969027 3.583826 5.777619 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890151 43 H 7.268921 2.557516 4.499190 5.745015 5.021920 44 H 3.696911 2.323568 6.410420 3.345464 2.051494 45 H 3.624479 3.890424 6.706644 2.569672 2.057496 46 H 4.224046 4.805363 5.409998 2.566732 5.213231 47 H 3.538555 4.577029 6.401582 3.903018 5.931652 48 H 4.648390 3.725026 4.678876 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687454 0.000000 9 N 9.805654 12.011515 7.606904 0.000000 10 C 1.318912 1.355953 6.150977 10.861366 0.000000 11 C 2.201429 1.318532 5.760397 11.720715 2.082834 12 C 2.440057 3.587216 3.289149 9.910644 3.467768 13 C 3.199077 4.419372 2.954252 9.961466 4.224324 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691602 6.888965 3.133194 10.287415 6.727059 16 C 4.971022 6.463245 1.301480 8.865702 6.188441 17 C 6.461763 8.097039 2.300805 7.744424 7.714528 18 C 5.739165 7.616706 1.376340 6.843816 7.043565 19 C 8.880914 11.094814 6.465149 1.159381 9.991055 20 C 6.218575 8.288062 2.455724 5.377842 7.513926 21 C 7.225926 9.252768 3.729503 4.819497 8.479152 22 C 7.968891 10.078050 4.867718 3.501293 9.177937 23 C 7.829002 10.035711 5.070850 2.586439 9.009760 24 C 6.910315 9.155399 4.228682 3.501697 8.107732 25 C 6.046745 8.245197 2.849258 4.820761 7.315542 26 C 3.623591 4.165871 4.410380 11.311540 4.260273 27 C 4.003123 4.542513 5.168121 11.526013 4.471464 28 C 4.966028 4.962065 6.510772 12.850487 5.126924 29 C 5.553741 5.069196 7.179011 13.910117 5.576043 30 C 5.283308 4.724746 6.658579 13.741113 5.402115 31 C 4.369134 4.260264 5.336462 12.503955 4.764624 32 H 2.094474 2.144663 6.881641 10.889342 1.077422 33 H 3.224400 2.146904 6.089141 12.468716 3.140440 34 H 3.495038 5.414610 1.963203 8.144248 4.741843 35 H 5.064004 5.867493 3.314918 10.914581 6.006617 36 H 7.349190 8.954216 3.340512 7.705569 8.580418 37 H 7.620862 9.509377 4.075697 5.620147 8.854078 38 H 8.837905 10.897286 5.825664 3.482906 10.014759 39 H 7.089011 9.347662 4.861876 3.484182 8.221005 40 H 5.505675 7.691246 2.492030 5.632210 6.768700 41 H 3.955893 4.916831 4.920316 10.751159 4.542617 42 H 6.465194 5.755096 8.247496 14.918044 6.342011 43 H 6.038548 5.194182 7.413557 14.630733 6.060859 44 H 3.283483 3.900033 3.763834 10.634472 4.106971 45 H 2.617367 4.195219 2.695274 8.931416 3.813706 46 H 5.622701 7.073842 2.924821 9.532009 6.710783 47 H 6.652375 7.841615 3.442817 10.485858 7.718582 48 H 5.881066 6.795665 4.132943 11.228256 6.762007 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054490 4.644414 4.772422 3.903910 4.683080 18 C 6.703017 4.263463 4.238715 3.656583 4.326142 19 C 10.730427 8.836417 8.881911 8.881638 9.192111 20 C 7.544256 5.242697 5.250234 4.912802 5.438270 21 C 8.530578 6.309418 6.508926 6.131035 6.725376 22 C 9.484767 7.380777 7.568032 7.321333 7.829567 23 C 9.563895 7.548906 7.585635 7.508456 7.869296 24 C 8.698715 6.687513 6.542270 6.558382 6.808800 25 C 7.652941 5.487325 5.288063 5.200208 5.508606 26 C 3.288785 2.527655 1.516856 2.516161 3.004353 27 C 4.020744 3.635617 2.525752 3.555135 3.568257 28 C 4.601420 4.770869 3.793463 4.696252 4.572379 29 C 4.613957 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384111 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701133 4.708876 5.897311 34 H 4.702448 2.635686 1.919557 2.480673 3.010680 35 H 4.635090 2.753793 2.157521 1.089632 2.153933 36 H 7.919312 5.584687 5.822190 4.936930 5.688740 37 H 8.706263 6.488311 6.815140 6.306693 7.009521 38 H 10.310798 8.253311 8.534864 8.253695 8.805586 39 H 9.002510 7.132175 6.871167 7.025580 7.144474 40 H 7.110888 4.981083 4.553577 4.566514 4.737017 41 H 4.528542 3.894212 2.722211 3.780572 3.654791 42 H 5.437341 6.153092 5.413544 6.115784 6.037552 43 H 4.438192 5.042315 4.676272 5.095197 5.453680 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182668 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723103 10.259295 6.735350 27 C 4.828303 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467167 7.875497 11.878828 8.740176 29 C 6.522820 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047373 31 C 4.499867 6.781644 6.560178 11.427218 7.714893 32 H 7.058356 8.499355 7.730627 10.101939 8.036095 33 H 5.474573 7.183825 7.018306 11.441233 8.011364 34 H 2.471885 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756133 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103296 6.269616 9.803106 6.921681 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684001 8.601408 13.555839 9.809053 44 H 3.044833 4.662688 4.599770 9.536055 5.744251 45 H 2.631277 3.929386 3.454796 7.854753 4.314306 46 H 2.745179 4.782772 4.140802 8.473218 5.014659 47 H 2.699150 4.526644 4.395811 9.381812 5.560742 48 H 3.427842 5.713702 5.375103 10.150662 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054216 9.000452 7.886268 6.675568 27 C 8.707198 9.619741 9.370682 8.140694 7.048271 28 C 10.084172 11.001245 10.734294 9.485973 8.414382 29 C 10.820556 11.834401 11.695286 10.506544 9.357647 30 C 10.279459 11.387151 11.408390 10.317627 9.086623 31 C 8.923404 10.050461 10.127072 9.085927 7.826821 32 H 8.961992 9.525615 9.241074 8.344313 7.703700 33 H 8.978488 10.028900 10.215418 9.381238 8.253465 34 H 5.150193 6.028441 5.845085 4.704525 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910032 4.235250 5.267263 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287243 9.088102 8.706870 7.420461 6.425484 42 H 11.895137 12.900329 12.735462 11.527313 10.398110 43 H 10.990088 12.148000 12.254042 11.213263 9.952420 44 H 6.707665 7.877597 8.207126 7.446372 6.198517 45 H 5.309639 6.355459 6.568330 5.797377 4.631549 46 H 6.363200 7.338811 7.212728 6.061523 4.841828 47 H 6.749454 7.894713 8.044373 7.084361 5.783813 48 H 7.780929 8.868503 8.852830 7.736650 6.467101 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140948 5.140107 5.716532 6.264112 6.259516 33 H 3.391214 4.303530 4.732791 4.444665 3.555384 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529093 9.938333 9.113070 37 H 8.325908 9.154332 10.513645 11.135362 10.472040 38 H 10.034673 10.647027 12.029430 12.830507 12.335109 39 H 8.102659 8.174851 9.471863 10.586606 10.537722 40 H 5.847107 6.099535 7.447740 8.446292 8.271489 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236265 4.262827 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360045 3.611983 4.716918 5.485406 5.324399 47 H 3.996064 4.611341 5.522887 5.913111 5.448200 48 H 2.664159 3.039033 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720917 0.000000 33 H 2.930148 4.152623 0.000000 34 H 4.416303 5.385350 5.244199 0.000000 35 H 2.803854 7.005381 4.399699 3.489750 0.000000 36 H 7.763251 9.346555 8.018287 5.252161 5.199632 37 H 9.097926 9.409928 9.050682 5.697543 6.828509 38 H 10.983887 10.346191 10.833158 7.058331 8.936544 39 H 9.378731 8.349591 9.753911 4.965056 8.038297 40 H 7.068436 7.169755 7.725649 2.692913 5.585118 41 H 3.358287 5.065720 5.002543 3.154103 4.414042 42 H 3.376724 6.948067 5.218394 6.904250 5.946839 43 H 2.129348 6.938507 3.783359 6.532513 4.530010 44 H 2.971431 5.153166 2.542287 3.533472 2.451455 45 H 4.131067 4.681270 3.705984 2.394658 3.255363 46 H 4.353230 7.438345 6.390446 2.554060 3.054014 47 H 4.500980 8.580167 6.691437 3.838818 2.508830 48 H 3.199624 7.596602 5.773591 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845196 10.139092 7.350624 5.424774 42 H 10.993529 12.213380 13.901204 11.568678 9.467824 43 H 9.609603 11.098066 13.062260 11.487135 9.183542 44 H 5.522800 6.718538 8.684810 7.984341 5.778374 45 H 4.826119 5.501566 7.205788 6.319649 4.273397 46 H 5.800380 6.802815 8.359032 6.286914 3.970207 47 H 5.429796 6.937244 8.818640 7.498721 5.131859 48 H 6.718276 8.072713 9.857310 7.990369 5.624815 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245732 4.714973 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372014 6.437114 6.187963 4.651479 4.331315 47 H 4.720722 6.816599 6.074780 4.767089 4.906080 48 H 3.316140 5.104180 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972371311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573865193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000134 0.000005405 0.000002062 2 9 0.000002779 0.000004140 0.000001953 3 9 -0.000002566 -0.000002195 -0.000001152 4 8 -0.000000994 -0.000001237 -0.000000577 5 7 0.000004555 -0.000001180 0.000000195 6 7 0.000004406 -0.000003538 -0.000000771 7 7 0.000007039 -0.000002904 -0.000000170 8 7 -0.000001391 0.000001176 0.000000184 9 7 -0.000003526 -0.000007256 -0.000003183 10 6 0.000005958 -0.000004543 -0.000000862 11 6 0.000006150 -0.000000892 0.000000372 12 6 0.000003028 0.000000573 0.000000615 13 6 0.000000265 0.000000741 0.000000326 14 6 -0.000001075 0.000003058 0.000001032 15 6 -0.000003854 0.000003269 0.000000732 16 6 -0.000000920 0.000003023 0.000001022 17 6 -0.000000344 0.000003852 0.000001421 18 6 -0.000001103 0.000001592 0.000000449 19 6 -0.000003360 -0.000005596 -0.000002762 20 6 -0.000001580 -0.000000297 -0.000000300 21 6 -0.000000881 -0.000000120 -0.000000081 22 6 -0.000001248 -0.000001936 -0.000000940 23 6 -0.000002550 -0.000003934 -0.000001779 24 6 -0.000003377 -0.000004120 -0.000001836 25 6 -0.000002737 -0.000002352 -0.000001242 26 6 0.000000212 0.000000843 0.000000347 27 6 -0.000001153 -0.000000757 -0.000000447 28 6 -0.000001192 -0.000000648 -0.000000409 29 6 0.000000008 0.000001078 0.000000405 30 6 0.000001347 0.000002709 0.000001189 31 6 0.000001408 0.000002573 0.000001151 32 1 0.000006304 -0.000006376 -0.000001570 33 1 0.000006566 0.000000870 0.000001184 34 1 -0.000001263 -0.000001128 -0.000000615 35 1 -0.000000090 0.000004565 0.000001712 36 1 0.000000077 0.000004569 0.000001753 37 1 0.000000090 0.000001441 0.000000543 38 1 -0.000000836 -0.000001717 -0.000000787 39 1 -0.000004323 -0.000005639 -0.000002703 40 1 -0.000003402 -0.000002449 -0.000001386 41 1 -0.000002155 -0.000002092 -0.000001075 42 1 -0.000000087 0.000001120 0.000000406 43 1 0.000002372 0.000004056 0.000001851 44 1 0.000003874 0.000002256 0.000001364 45 1 0.000002981 0.000000041 0.000000406 46 1 -0.000004798 0.000001712 0.000000015 47 1 -0.000004743 0.000004853 0.000001206 48 1 -0.000004004 0.000003391 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007256 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000046 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 1.96D-11 DEPred=-3.47D-12 R=-5.63D+00 Trust test=-5.63D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.02870841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 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 0.000285 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.063667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902427 8.102910 6.706435 2 9 0 -1.699294 11.030175 3.033295 3 9 0 2.320461 9.171567 -0.074969 4 8 0 1.177590 8.315629 4.491160 5 7 0 1.079811 11.286304 4.981166 6 7 0 2.364968 11.070317 5.328427 7 7 0 2.159971 13.023999 4.212449 8 7 0 -0.480229 7.326212 6.511737 9 7 0 3.576358 4.014547 12.029155 10 6 0 2.968570 12.139631 4.847012 11 6 0 0.978598 12.447413 4.314584 12 6 0 0.046862 10.313658 5.240524 13 6 0 0.063544 9.133614 4.239018 14 6 0 -1.257822 8.318813 4.395545 15 6 0 -1.261696 7.089058 3.486865 16 6 0 -1.427501 7.895024 5.824002 17 6 0 -2.170428 7.374879 8.072046 18 6 0 -0.877052 7.027940 7.795433 19 6 0 2.820365 4.524912 11.313497 20 6 0 0.069209 6.385527 8.712601 21 6 0 -0.208750 6.272183 10.078877 22 6 0 0.686848 5.661166 10.934427 23 6 0 1.889663 5.153204 10.432851 24 6 0 2.180726 5.263756 9.070513 25 6 0 1.275226 5.874512 8.223231 26 6 0 0.192237 9.629929 2.811446 27 6 0 1.221032 9.172612 1.994441 28 6 0 1.316991 9.629085 0.693070 29 6 0 0.422675 10.534023 0.153050 30 6 0 -0.605857 11.000331 0.959999 31 6 0 -0.699056 10.542207 2.258812 32 1 0 4.029038 12.289141 4.964882 33 1 0 0.039474 12.822845 3.943697 34 1 0 0.993771 7.855487 5.327950 35 1 0 -2.085065 8.974358 4.124937 36 1 0 -2.727298 7.232136 8.981727 37 1 0 -1.126435 6.675140 10.482856 38 1 0 0.465445 5.580179 11.988540 39 1 0 3.109620 4.870262 8.684096 40 1 0 1.494030 5.954908 7.169042 41 1 0 1.937983 8.466359 2.381148 42 1 0 0.532965 10.865618 -0.868454 43 1 0 -1.330840 11.713221 0.596375 44 1 0 -0.907620 10.831392 5.208768 45 1 0 0.198734 9.920704 6.242959 46 1 0 -0.410890 6.452188 3.721449 47 1 0 -2.176914 6.517073 3.627402 48 1 0 -1.196951 7.386868 2.441883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848544 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647497 4.215519 4.784174 0.000000 5 N 5.382264 3.403415 5.619238 3.012404 0.000000 6 N 6.200795 4.667705 5.727471 3.114352 1.348655 7 N 7.487654 4.501074 5.766190 4.817832 2.185693 8 N 2.551119 5.225421 7.391474 2.794645 4.523129 9 N 9.328489 12.568892 13.216730 9.004153 10.430021 10 C 7.363503 5.129271 5.784060 4.237598 2.076915 11 C 6.297461 3.289585 5.639144 4.140340 1.342665 12 C 3.966687 2.904190 5.893055 2.414998 1.442322 13 C 3.993430 2.856276 4.868840 1.404911 2.493522 14 C 2.844566 3.066286 5.789369 2.437290 3.822759 15 C 3.753069 3.991194 5.464006 2.909158 5.033137 16 C 1.731274 4.206079 7.104551 2.956328 4.300903 17 C 1.711941 6.242770 9.474704 4.991691 5.951205 18 C 2.538428 6.274706 8.761419 4.098526 5.466541 19 C 8.171746 11.458950 12.310097 7.975747 9.425729 20 C 3.975516 7.546846 9.489549 4.772250 6.241998 21 C 4.688370 8.631364 10.858358 6.109026 7.265566 22 C 6.059779 9.846209 11.670408 6.985893 8.199873 23 C 6.749153 10.108058 11.258202 6.768432 8.245704 24 C 6.283956 9.206202 9.946374 5.593808 7.362463 25 C 4.971842 7.897093 8.990173 4.460599 6.311629 26 C 5.203814 2.363853 3.615359 2.349414 2.870375 27 C 6.352170 3.613595 2.343332 2.640059 3.661716 28 C 7.502883 4.066654 1.343935 4.021204 4.603303 29 C 7.740380 3.611749 2.347312 4.930554 4.930361 30 C 6.833067 2.344152 3.602620 4.780941 4.369558 31 C 5.530494 1.355880 4.054957 3.669173 3.336055 32 H 8.282677 6.174934 6.167544 4.913651 3.115106 33 H 6.210096 2.658159 5.889347 4.680814 2.125935 34 H 4.140265 4.753597 5.716967 0.972490 3.449372 35 H 2.844580 2.359426 6.089891 3.348576 4.011816 36 H 2.442513 7.132022 10.548223 6.048744 6.850901 37 H 4.410671 8.648148 11.383361 6.625719 7.509923 38 H 6.753323 10.704438 12.722713 8.012525 9.057627 39 H 7.106747 9.643741 9.790057 5.760556 7.680977 40 H 4.914952 7.284234 7.969039 3.583879 5.777730 41 H 6.501521 4.497581 2.583818 2.247903 3.930476 42 H 8.764326 4.498188 2.587387 5.970213 5.890167 43 H 7.268911 2.557516 4.499190 5.745016 5.021941 44 H 3.696874 2.323563 6.410414 3.345464 2.051495 45 H 3.624415 3.890422 6.706649 2.569674 2.057494 46 H 4.224071 4.805362 5.410000 2.566736 5.213229 47 H 3.538601 4.577027 6.401583 3.903021 5.931652 48 H 4.648416 3.725025 4.678876 3.271173 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849091 6.687462 0.000000 9 N 9.805667 12.011547 7.606900 0.000000 10 C 1.318912 1.355953 6.150977 10.861379 0.000000 11 C 2.201430 1.318531 5.760412 11.720758 2.082834 12 C 2.440057 3.587216 3.289170 9.910684 3.467767 13 C 3.199090 4.419366 2.954258 9.961473 4.224330 14 C 4.643883 5.818385 2.463367 10.008397 5.715318 15 C 5.691614 6.888962 3.133174 10.287376 6.727068 16 C 4.971007 6.463238 1.301480 8.865699 6.188428 17 C 6.461697 8.096999 2.300805 7.744424 7.714467 18 C 5.739131 7.616692 1.376340 6.843815 7.043534 19 C 8.880922 11.094840 6.465146 1.159381 9.991063 20 C 6.218553 8.288061 2.455723 5.377840 7.513906 21 C 7.225849 9.252720 3.729500 4.819497 8.479075 22 C 7.968829 10.078015 4.867714 3.501292 9.177875 23 C 7.829002 10.035730 5.070847 2.586439 9.009761 24 C 6.910376 9.155467 4.228681 3.501696 8.107793 25 C 6.046802 8.245260 2.849258 4.820760 7.315599 26 C 3.623627 4.165873 4.410383 11.311541 4.260301 27 C 4.003166 4.542505 5.168118 11.526000 4.471494 28 C 4.966079 4.962064 6.510768 12.850471 5.126967 29 C 5.553795 5.069211 7.179010 13.910110 5.576096 30 C 5.283357 4.724772 6.658582 13.741117 5.402167 31 C 4.369174 4.260285 5.336467 12.503964 4.764665 32 H 2.094474 2.144663 6.881635 10.889342 1.077422 33 H 3.224400 2.146904 6.089161 12.468772 3.140440 34 H 3.495041 5.414599 1.963201 8.144245 4.741838 35 H 5.064013 5.867502 3.314920 10.914581 6.006628 36 H 7.349110 8.954166 3.340512 7.705568 8.580343 37 H 7.620736 9.509283 4.075692 5.620148 8.853951 38 H 8.837812 10.897223 5.825660 3.482906 10.014663 39 H 7.089125 9.347774 4.861877 3.484180 8.221121 40 H 5.505797 7.691356 2.492033 5.632210 6.768817 41 H 3.955928 4.916810 4.920310 10.751137 4.542634 42 H 6.465251 5.755113 8.247494 14.918033 6.342069 43 H 6.038596 5.194218 7.413561 14.630743 6.060914 44 H 3.283480 3.900037 3.763864 10.634525 4.106971 45 H 2.617356 4.195219 2.695296 8.931467 3.813699 46 H 5.622711 7.073832 2.924795 9.531958 6.710786 47 H 6.652383 7.841615 3.442794 10.485811 7.718589 48 H 5.881088 6.795666 4.132926 11.228215 6.762024 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438647 1.547836 0.000000 14 C 4.696112 2.528951 1.560260 0.000000 15 C 5.866515 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892055 2.503897 1.499627 2.477758 17 C 7.054465 4.644385 4.772409 3.903911 4.683094 18 C 6.703016 4.263463 4.238711 3.656581 4.326135 19 C 10.730466 8.836453 8.881918 8.881631 9.192075 20 C 7.544269 5.242712 5.250235 4.912798 5.438252 21 C 8.530552 6.309399 6.508908 6.131029 6.725370 22 C 9.484755 7.380772 7.568019 7.321326 7.829552 23 C 9.563927 7.548938 7.585640 7.508449 7.869264 24 C 8.698787 6.687578 6.542294 6.558378 6.808753 25 C 7.653008 5.487389 5.288088 5.200205 5.508563 26 C 3.288769 2.527655 1.516856 2.516161 3.004353 27 C 4.020716 3.635618 2.525752 3.555136 3.568258 28 C 4.601396 4.770870 3.793463 4.696253 4.572379 29 C 4.613944 5.106093 4.334196 5.072474 5.081261 30 C 3.982183 4.384114 3.832061 4.406650 4.702471 31 C 3.266578 3.082083 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119508 6.636153 7.564209 33 H 1.077247 2.824506 3.701110 4.708869 5.897292 34 H 4.702438 2.635694 1.919558 2.480669 3.010670 35 H 4.635095 2.753792 2.157522 1.089632 2.153933 36 H 7.919280 5.584652 5.822174 4.936932 5.688758 37 H 8.706197 6.488257 6.815105 6.306685 7.009530 38 H 10.310763 8.253288 8.534842 8.253687 8.805579 39 H 9.002616 7.132267 6.871206 7.025576 7.144415 40 H 7.110993 4.981183 4.553625 4.566511 4.736956 41 H 4.528508 3.894212 2.722211 3.780573 3.654793 42 H 5.437329 6.153094 5.413544 6.115784 6.037551 43 H 4.438201 5.042317 4.676273 5.095197 5.453678 44 H 2.639869 1.086321 2.183123 2.664025 4.134657 45 H 3.272778 1.087361 2.157212 2.846146 4.212734 46 H 6.182653 4.174694 2.771825 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818001 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715995 6.598283 5.684436 0.000000 20 C 3.586464 2.530831 1.466050 4.218460 0.000000 21 C 4.714120 3.015210 2.496380 3.708475 1.398863 22 C 5.964649 4.392502 3.763926 2.446765 2.417166 23 C 6.305762 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753422 2.446632 2.417638 25 C 4.140472 3.761182 2.479054 3.709261 1.398248 26 C 3.835224 6.192039 5.723099 10.259295 6.735348 27 C 4.828302 7.188263 6.530933 10.535834 7.363981 28 C 6.071710 8.467161 7.875490 11.878813 8.740166 29 C 6.522819 8.911502 8.508110 12.900152 9.518449 30 C 5.828941 8.134678 7.910537 12.683255 9.047373 31 C 4.499866 6.781636 6.560178 11.427226 7.714896 32 H 7.058340 8.499283 7.730586 10.101933 8.036062 33 H 5.474576 7.183819 7.018319 11.441285 8.011391 34 H 2.471880 4.215827 3.205197 7.089144 3.804137 35 H 2.117587 4.259728 4.326705 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718742 2.721929 4.570632 2.155746 38 H 6.851517 5.050516 4.634702 2.667381 3.396670 39 H 6.157498 5.875935 4.619399 2.667712 3.397195 40 H 3.756132 4.032368 2.676900 4.580455 2.144324 41 H 4.848315 7.103287 6.269606 9.803085 6.921667 42 H 7.580028 9.971265 9.580128 13.922524 10.586921 43 H 6.474262 8.683995 8.601408 13.555848 9.809057 44 H 3.044840 4.662674 4.599785 9.536105 5.744281 45 H 2.631263 3.929340 3.454790 7.854800 4.314323 46 H 2.745178 4.782783 4.140790 8.473169 5.014632 47 H 2.699152 4.526669 4.395806 9.381768 5.560722 48 H 3.427843 5.713714 5.375097 10.150623 6.475164 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015660 9.054201 9.000452 7.886284 6.675586 27 C 8.707173 9.619717 9.370670 8.140698 7.048278 28 C 10.084148 11.001221 10.734281 9.485973 8.414386 29 C 10.820537 11.834383 11.695280 10.506551 9.357655 30 C 10.279446 11.387141 11.408393 10.317644 9.086640 31 C 8.923392 10.050453 10.127079 9.085949 7.826843 32 H 8.961895 9.525531 9.241060 8.344369 7.703751 33 H 8.978486 10.028911 10.215464 9.381312 8.253534 34 H 5.150167 6.028419 5.845081 4.704542 3.519394 35 H 6.802331 8.064112 8.377914 7.511608 6.139757 36 H 2.910040 4.235255 5.267263 5.288772 4.294026 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287214 9.088071 8.706851 7.420458 6.425485 42 H 11.895118 12.900310 12.735454 11.527317 10.398117 43 H 10.990079 12.147994 12.254049 11.213283 9.952439 44 H 6.707665 7.877611 8.207171 7.446444 6.198586 45 H 5.309615 6.355454 6.568370 5.797458 4.631628 46 H 6.363187 7.338787 7.212684 6.061463 4.841770 47 H 6.749457 7.894703 8.044335 7.084299 5.783753 48 H 7.780922 8.868487 8.852796 7.736604 6.467060 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140986 5.140153 5.716596 6.264185 6.259582 33 H 3.391171 4.303473 4.732729 4.444609 3.555343 34 H 3.181807 3.591482 4.973151 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235017 8.256932 9.529085 9.938326 9.113063 37 H 8.325876 9.154297 10.513611 11.135331 10.472013 38 H 10.034649 10.646995 12.029398 12.830481 12.335090 39 H 8.102689 8.174867 9.471875 10.586624 10.537750 40 H 5.847144 6.099560 7.447760 8.446315 8.271519 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898336 4.196976 5.175515 5.236258 4.262820 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360045 3.611985 4.716919 5.485406 5.324398 47 H 3.996065 4.611343 5.522888 5.913110 5.448197 48 H 2.664159 3.039034 3.795496 4.215037 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720967 0.000000 33 H 2.930114 4.152623 0.000000 34 H 4.416303 5.385346 5.244185 0.000000 35 H 2.803854 7.005394 4.399701 3.489748 0.000000 36 H 7.763242 9.346465 8.018279 5.252143 5.199635 37 H 9.097898 9.409778 9.050647 5.697504 6.828506 38 H 10.983870 10.346069 10.833151 7.058302 8.936543 39 H 9.378766 8.349709 9.754012 4.965088 8.038301 40 H 7.068472 7.169874 7.725745 2.692969 5.585121 41 H 3.358287 5.065753 5.002485 3.154099 4.414044 42 H 3.376724 6.948147 5.218339 6.904248 5.946840 43 H 2.129348 6.938576 3.783331 6.532513 4.530009 44 H 2.971425 5.153164 2.542297 3.533483 2.451457 45 H 4.131068 4.681260 3.705994 2.394670 3.255353 46 H 4.353229 7.438353 6.390421 2.554048 3.054014 47 H 4.500978 8.580178 6.691425 3.838809 2.508830 48 H 3.199622 7.596628 5.773564 3.653525 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264154 0.000000 38 H 4.686524 2.449512 0.000000 39 H 6.303701 4.943408 4.291269 0.000000 40 H 4.768307 4.285667 4.942265 2.466166 0.000000 41 H 8.176540 8.845156 10.139053 7.350633 5.424796 42 H 10.993524 12.213351 13.901177 11.568693 9.467843 43 H 9.609597 11.098042 13.062247 11.487167 9.183573 44 H 5.522780 6.718505 8.684807 7.984434 5.778469 45 H 4.826066 5.501498 7.205762 6.319760 4.273518 46 H 5.800395 6.802817 8.359017 6.286839 3.970126 47 H 5.429828 6.937272 8.818643 7.498638 5.131771 48 H 6.718293 8.072717 9.857299 7.990311 5.624759 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656852 6.245725 4.714966 0.000000 45 H 4.478135 7.181696 6.118548 1.767180 0.000000 46 H 3.372017 6.437114 6.187961 4.651482 4.331311 47 H 4.720724 6.816598 6.074777 4.767093 4.906072 48 H 3.316143 5.104179 4.705439 4.427653 4.776656 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972668269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574162159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000006 0.000021 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2213 199. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3170 2639. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 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 0.000000010 0.000005436 0.000002065 2 9 0.000002817 0.000004157 0.000001889 3 9 -0.000002515 -0.000002227 -0.000001194 4 8 -0.000001062 -0.000001280 -0.000000682 5 7 0.000004684 -0.000001224 -0.000000026 6 7 0.000004380 -0.000003487 -0.000000674 7 7 0.000007118 -0.000002915 -0.000000215 8 7 -0.000001440 0.000001225 0.000000370 9 7 -0.000003596 -0.000007212 -0.000003199 10 6 0.000005934 -0.000004552 -0.000000971 11 6 0.000006107 -0.000000757 0.000000725 12 6 0.000002975 0.000000492 0.000000611 13 6 0.000000241 0.000000655 0.000000308 14 6 -0.000001090 0.000003031 0.000000981 15 6 -0.000003823 0.000003288 0.000000733 16 6 -0.000000703 0.000002970 0.000001060 17 6 -0.000000263 0.000003723 0.000001343 18 6 -0.000001010 0.000001624 0.000000444 19 6 -0.000002988 -0.000005808 -0.000002499 20 6 -0.000001603 -0.000000290 -0.000000334 21 6 -0.000000919 -0.000000098 -0.000000246 22 6 -0.000001495 -0.000001871 -0.000000879 23 6 -0.000002636 -0.000003894 -0.000001835 24 6 -0.000003274 -0.000004069 -0.000002042 25 6 -0.000002924 -0.000002228 -0.000001249 26 6 0.000000189 0.000000875 0.000000382 27 6 -0.000001134 -0.000000758 -0.000000477 28 6 -0.000001268 -0.000000607 -0.000000316 29 6 0.000000008 0.000001079 0.000000401 30 6 0.000001405 0.000002697 0.000001159 31 6 0.000001348 0.000002610 0.000001186 32 1 0.000006295 -0.000006388 -0.000001617 33 1 0.000006534 0.000000863 0.000001201 34 1 -0.000001268 -0.000001141 -0.000000539 35 1 -0.000000106 0.000004585 0.000001718 36 1 0.000000059 0.000004588 0.000001720 37 1 0.000000091 0.000001358 0.000000544 38 1 -0.000000845 -0.000001768 -0.000000749 39 1 -0.000004264 -0.000005618 -0.000002694 40 1 -0.000003365 -0.000002423 -0.000001348 41 1 -0.000002156 -0.000002123 -0.000001097 42 1 -0.000000103 0.000001123 0.000000418 43 1 0.000002386 0.000004057 0.000001852 44 1 0.000003870 0.000002245 0.000001342 45 1 0.000002976 0.000000099 0.000000453 46 1 -0.000004795 0.000001712 0.000000022 47 1 -0.000004762 0.000004832 0.000001201 48 1 -0.000004022 0.000003413 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007212 RMS 0.000002680 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 0.000000053 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= -1.96D-11 DEPred=-3.06D-11 R= 6.38D-01 Trust test= 6.38D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.37649449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43232 0.56768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 0.00000 2.49166 R13 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-3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 -0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 -0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 -0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.338701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902437 8.102884 6.706426 2 9 0 -1.699281 11.030188 3.033310 3 9 0 2.320446 9.171563 -0.074980 4 8 0 1.177586 8.315610 4.491149 5 7 0 1.079827 11.286292 4.981161 6 7 0 2.364992 11.070292 5.328387 7 7 0 2.159978 13.023994 4.212447 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576363 4.014583 12.029175 10 6 0 2.968587 12.139611 4.846976 11 6 0 0.978604 12.447412 4.314602 12 6 0 0.046879 10.313646 5.240527 13 6 0 0.063547 9.133607 4.239016 14 6 0 -1.257825 8.318815 4.395545 15 6 0 -1.261712 7.089064 3.486860 16 6 0 -1.427503 7.895021 5.824001 17 6 0 -2.170439 7.374853 8.072036 18 6 0 -0.877057 7.027932 7.795431 19 6 0 2.820368 4.524939 11.313513 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208773 6.272153 10.078873 22 6 0 0.686828 5.661144 10.934427 23 6 0 1.889664 5.153222 10.432862 24 6 0 2.180746 5.263804 9.070531 25 6 0 1.275244 5.874550 8.223245 26 6 0 0.192238 9.629927 2.811446 27 6 0 1.221025 9.172606 1.994435 28 6 0 1.316982 9.629086 0.693066 29 6 0 0.422672 10.534034 0.153054 30 6 0 -0.605853 11.000346 0.960010 31 6 0 -0.699051 10.542216 2.258821 32 1 0 4.029059 12.289113 4.964821 33 1 0 0.039473 12.822856 3.943743 34 1 0 0.993770 7.855473 5.327942 35 1 0 -2.085064 8.974367 4.124944 36 1 0 -2.727314 7.232101 8.981713 37 1 0 -1.126475 6.675078 10.482843 38 1 0 0.465409 5.580134 11.988535 39 1 0 3.109656 4.870341 8.684122 40 1 0 1.494063 5.954969 7.169060 41 1 0 1.937972 8.466345 2.381134 42 1 0 0.532960 10.865634 -0.868448 43 1 0 -1.330831 11.713244 0.596393 44 1 0 -0.907602 10.831383 5.208783 45 1 0 0.198760 9.920688 6.242959 46 1 0 -0.410910 6.452187 3.721438 47 1 0 -2.176934 6.517085 3.627398 48 1 0 -1.196970 7.386878 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848553 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647504 4.215518 4.784174 0.000000 5 N 5.382291 3.403403 5.619233 3.012411 0.000000 6 N 6.200831 4.667687 5.727437 3.114350 1.348655 7 N 7.487676 4.501056 5.766195 4.817847 2.185693 8 N 2.551119 5.225415 7.391478 2.794644 4.523123 9 N 9.328489 12.568879 13.216745 9.004155 10.430002 10 C 7.363535 5.129249 5.784034 4.237604 2.076915 11 C 6.297478 3.289575 5.639163 4.140357 1.342665 12 C 3.966711 2.904189 5.893054 2.414999 1.442322 13 C 3.993440 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753054 3.991194 5.464006 2.909156 5.033137 16 C 1.731274 4.206078 7.104553 2.956329 4.300908 17 C 1.711941 6.242773 9.474708 4.991699 5.951226 18 C 2.538429 6.274703 8.761424 4.098531 5.466547 19 C 8.171747 11.458938 12.310110 7.975749 9.425712 20 C 3.975516 7.546840 9.489557 4.772254 6.241996 21 C 4.688369 8.631365 10.858373 6.109040 7.265586 22 C 6.059778 9.846207 11.670424 6.985905 8.199885 23 C 6.749153 10.108047 11.258214 6.768435 8.245691 24 C 6.283957 9.206184 9.946380 5.593799 7.362427 25 C 4.971844 7.897076 8.990177 4.460588 6.311596 26 C 5.203820 2.363852 3.615359 2.349414 2.870370 27 C 6.352174 3.613595 2.343332 2.640059 3.661713 28 C 7.502885 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930351 30 C 6.833072 2.344152 3.602621 4.780941 4.369546 31 C 5.530501 1.355880 4.054957 3.669173 3.336044 32 H 8.282713 6.174909 6.167502 4.913653 3.115106 33 H 6.210103 2.658159 5.889390 4.680835 2.125935 34 H 4.140273 4.753596 5.716969 0.972490 3.449374 35 H 2.844579 2.359426 6.089891 3.348575 4.011812 36 H 2.442512 7.132028 10.548227 6.048753 6.850928 37 H 4.410669 8.648158 11.383380 6.625741 7.509965 38 H 6.753321 10.704440 12.722733 8.012542 9.057651 39 H 7.106749 9.643716 9.790058 5.760538 7.680921 40 H 4.914955 7.284211 7.969034 3.583852 5.777673 41 H 6.501524 4.497581 2.583818 2.247903 3.930477 42 H 8.764329 4.498188 2.587387 5.970213 5.890157 43 H 7.268917 2.557516 4.499190 5.745015 5.021928 44 H 3.696892 2.323566 6.410417 3.345464 2.051494 45 H 3.624450 3.890424 6.706646 2.569673 2.057495 46 H 4.224057 4.805363 5.410000 2.566734 5.213231 47 H 3.538576 4.577028 6.401584 3.903019 5.931652 48 H 4.648402 3.725025 4.678877 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687459 0.000000 9 N 9.805662 12.011531 7.606902 0.000000 10 C 1.318912 1.355953 6.150979 10.861375 0.000000 11 C 2.201430 1.318532 5.760404 11.720734 2.082834 12 C 2.440057 3.587216 3.289158 9.910661 3.467768 13 C 3.199082 4.419371 2.954255 9.961469 4.224327 14 C 4.643880 5.818385 2.463368 10.008401 5.715315 15 C 5.691606 6.888964 3.133185 10.287398 6.727063 16 C 4.971016 6.463242 1.301480 8.865701 6.188436 17 C 6.461735 8.097020 2.300805 7.744424 7.714501 18 C 5.739152 7.616700 1.376340 6.843815 7.043553 19 C 8.880920 11.094827 6.465147 1.159381 9.991061 20 C 6.218567 8.288062 2.455724 5.377841 7.513919 21 C 7.225892 9.252745 3.729502 4.819497 8.479118 22 C 7.968864 10.078033 4.867716 3.501292 9.177910 23 C 7.829005 10.035720 5.070849 2.586439 9.009763 24 C 6.910347 9.155433 4.228682 3.501696 8.107764 25 C 6.046775 8.245229 2.849258 4.820761 7.315572 26 C 3.623604 4.165872 4.410381 11.311540 4.260283 27 C 4.003138 4.542510 5.168119 11.526007 4.471474 28 C 4.966045 4.962065 6.510770 12.850479 5.126939 29 C 5.553760 5.069201 7.179011 13.910114 5.576061 30 C 5.283325 4.724755 6.658581 13.741114 5.402133 31 C 4.369148 4.260272 5.336464 12.503958 4.764639 32 H 2.094474 2.144663 6.881640 10.889347 1.077422 33 H 3.224400 2.146904 6.089149 12.468740 3.140440 34 H 3.495041 5.414607 1.963202 8.144246 4.741842 35 H 5.064008 5.867496 3.314919 10.914581 6.006621 36 H 7.349155 8.954192 3.340512 7.705569 8.580385 37 H 7.620805 9.509331 4.075695 5.620147 8.854020 38 H 8.837863 10.897255 5.825662 3.482905 10.014715 39 H 7.089068 9.347718 4.861877 3.484181 8.221064 40 H 5.505736 7.691301 2.492032 5.632210 6.768759 41 H 3.955905 4.916823 4.920313 10.751149 4.542623 42 H 6.465214 5.755102 8.247496 14.918039 6.342031 43 H 6.038565 5.194195 7.413559 14.630737 6.060878 44 H 3.283482 3.900035 3.763846 10.634494 4.106971 45 H 2.617363 4.195218 2.695284 8.931437 3.813703 46 H 5.622705 7.073839 2.924810 9.531986 6.710785 47 H 6.652379 7.841616 3.442807 10.485838 7.718585 48 H 5.881075 6.795666 4.132935 11.228238 6.762013 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438655 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477758 17 C 7.054477 4.644400 4.772416 3.903910 4.683087 18 C 6.703016 4.263462 4.238713 3.656582 4.326139 19 C 10.730444 8.836432 8.881913 8.881635 9.192095 20 C 7.544261 5.242703 5.250234 4.912800 5.438262 21 C 8.530564 6.309407 6.508917 6.131032 6.725374 22 C 9.484759 7.380773 7.568025 7.321330 7.829561 23 C 9.563909 7.548919 7.585637 7.508453 7.869282 24 C 8.698749 6.687543 6.542281 6.558380 6.808779 25 C 7.652973 5.487354 5.288075 5.200207 5.508587 26 C 3.288780 2.527655 1.516856 2.516161 3.004354 27 C 4.020734 3.635617 2.525752 3.555135 3.568258 28 C 4.601412 4.770869 3.793463 4.696253 4.572380 29 C 4.613952 5.106092 4.334196 5.072474 5.081263 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119501 6.636149 7.564201 33 H 1.077247 2.824506 3.701125 4.708873 5.897304 34 H 4.702446 2.635690 1.919557 2.480671 3.010676 35 H 4.635092 2.753793 2.157522 1.089632 2.153933 36 H 7.919295 5.584670 5.822182 4.936931 5.688749 37 H 8.706228 6.488283 6.815122 6.306689 7.009526 38 H 10.310778 8.253298 8.534853 8.253691 8.805584 39 H 9.002561 7.132217 6.871185 7.025579 7.144447 40 H 7.110939 4.981130 4.553600 4.566513 4.736989 41 H 4.528529 3.894212 2.722211 3.780573 3.654793 42 H 5.437336 6.153092 5.413544 6.115784 6.037552 43 H 4.438195 5.042316 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846151 4.212738 46 H 6.182663 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818008 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446765 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709261 1.398247 26 C 3.835225 6.192044 5.723101 10.259294 6.735349 27 C 4.828303 7.188267 6.530937 10.535840 7.363986 28 C 6.071712 8.467165 7.875494 11.878821 8.740171 29 C 6.522820 8.911505 8.508112 12.900155 9.518452 30 C 5.828942 8.134681 7.910537 12.683253 9.047373 31 C 4.499866 6.781640 6.560178 11.427221 7.714894 32 H 7.058350 8.499324 7.730611 10.101941 8.036083 33 H 5.474573 7.183818 7.018310 11.441254 8.011374 34 H 2.471883 4.215836 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032371 2.676902 4.580454 2.144324 41 H 4.848316 7.103292 6.269612 9.803096 6.921675 42 H 7.580029 9.971268 9.580131 13.922529 10.586924 43 H 6.474262 8.683998 8.601408 13.555842 9.809054 44 H 3.044835 4.662679 4.599775 9.536075 5.744263 45 H 2.631271 3.929365 3.454793 7.854773 4.314313 46 H 2.745178 4.782778 4.140797 8.473196 5.014647 47 H 2.699151 4.526656 4.395810 9.381793 5.560734 48 H 3.427843 5.713708 5.375100 10.150645 6.475174 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015669 9.054208 9.000452 7.886276 6.675577 27 C 8.707186 9.619730 9.370677 8.140696 7.048275 28 C 10.084161 11.001234 10.734288 9.485974 8.414385 29 C 10.820547 11.834392 11.695283 10.506548 9.357651 30 C 10.279452 11.387146 11.408391 10.317635 9.086632 31 C 8.923397 10.050456 10.127075 9.085937 7.826831 32 H 8.961950 9.525580 9.241072 8.344344 7.703729 33 H 8.978483 10.028900 10.215437 9.381272 8.253497 34 H 5.150180 6.028430 5.845083 4.704533 3.519383 35 H 6.802330 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287229 9.088088 8.706861 7.420461 6.425485 42 H 11.895128 12.900320 12.735458 11.527315 10.398114 43 H 10.990083 12.147997 12.254045 11.213272 9.952429 44 H 6.707661 7.877600 8.207144 7.446404 6.198547 45 H 5.309626 6.355454 6.568347 5.797413 4.631585 46 H 6.363195 7.338801 7.212709 6.061496 4.841802 47 H 6.749457 7.894710 8.044357 7.084333 5.783786 48 H 7.780927 8.868496 8.852815 7.736629 6.467083 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140962 5.140123 5.716555 6.264138 6.259539 33 H 3.391198 4.303510 4.732769 4.444645 3.555369 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949466 4.038497 36 H 7.235023 8.256937 9.529089 9.938330 9.113067 37 H 8.325892 9.154315 10.513629 11.135347 10.472026 38 H 10.034661 10.647012 12.029415 12.830494 12.335099 39 H 8.102673 8.174859 9.471869 10.586615 10.537735 40 H 5.847125 6.099548 7.447751 8.446304 8.271504 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668930 6.124808 5.451845 46 H 3.360045 3.611985 4.716920 5.485408 5.324400 47 H 3.996065 4.611343 5.522889 5.913112 5.448199 48 H 2.664159 3.039034 3.795497 4.215039 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720935 0.000000 33 H 2.930136 4.152623 0.000000 34 H 4.416303 5.385350 5.244195 0.000000 35 H 2.803854 7.005386 4.399699 3.489749 0.000000 36 H 7.763247 9.346516 8.018279 5.252153 5.199633 37 H 9.097911 9.409861 9.050660 5.697524 6.828507 38 H 10.983878 10.346137 10.833149 7.058317 8.936543 39 H 9.378748 8.349652 9.753959 4.965071 8.038299 40 H 7.068453 7.169816 7.725696 2.692940 5.585120 41 H 3.358287 5.065732 5.002522 3.154102 4.414043 42 H 3.376724 6.948095 5.218374 6.904250 5.946840 43 H 2.129348 6.938531 3.783349 6.532513 4.530010 44 H 2.971428 5.153165 2.542290 3.533477 2.451455 45 H 4.131067 4.681267 3.705987 2.394663 3.255360 46 H 4.353230 7.438349 6.390437 2.554055 3.054014 47 H 4.500980 8.580171 6.691433 3.838814 2.508830 48 H 3.199624 7.596612 5.773581 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291269 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176546 8.845177 10.139074 7.350629 5.424786 42 H 10.993527 12.213366 13.901191 11.568686 9.467834 43 H 9.609600 11.098053 13.062253 11.487150 9.183557 44 H 5.522788 6.718519 8.684804 7.984383 5.778417 45 H 4.826095 5.501532 7.205773 6.319699 4.273454 46 H 5.800387 6.802817 8.359026 6.286880 3.970170 47 H 5.429812 6.937258 8.818643 7.498683 5.131818 48 H 6.718284 8.072715 9.857306 7.990343 5.624790 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372016 6.437116 6.187963 4.651479 4.331313 47 H 4.720724 6.816600 6.074780 4.767090 4.906077 48 H 3.316142 5.104181 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972923867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574417744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000007 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3399 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2788 849. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000067 0.000005418 0.000002050 2 9 0.000002810 0.000004137 0.000001928 3 9 -0.000002526 -0.000002220 -0.000001182 4 8 -0.000001010 -0.000001282 -0.000000620 5 7 0.000004451 -0.000001247 0.000000142 6 7 0.000004405 -0.000003531 -0.000000740 7 7 0.000007159 -0.000002946 -0.000000179 8 7 -0.000001439 0.000001181 0.000000302 9 7 -0.000003558 -0.000007242 -0.000003199 10 6 0.000005959 -0.000004420 -0.000000938 11 6 0.000006149 -0.000000883 0.000000504 12 6 0.000002965 0.000000550 0.000000601 13 6 0.000000256 0.000000837 0.000000335 14 6 -0.000001053 0.000003035 0.000000994 15 6 -0.000003827 0.000003251 0.000000719 16 6 -0.000000840 0.000003024 0.000001022 17 6 -0.000000211 0.000003783 0.000001399 18 6 -0.000001088 0.000001584 0.000000484 19 6 -0.000003113 -0.000005747 -0.000002557 20 6 -0.000001613 -0.000000272 -0.000000358 21 6 -0.000000863 -0.000000119 -0.000000171 22 6 -0.000001407 -0.000001878 -0.000000890 23 6 -0.000002662 -0.000003871 -0.000001813 24 6 -0.000003340 -0.000004083 -0.000002020 25 6 -0.000002851 -0.000002292 -0.000001229 26 6 0.000000148 0.000000886 0.000000349 27 6 -0.000001178 -0.000000747 -0.000000428 28 6 -0.000001272 -0.000000582 -0.000000414 29 6 0.000000019 0.000001060 0.000000416 30 6 0.000001379 0.000002680 0.000001219 31 6 0.000001455 0.000002532 0.000001158 32 1 0.000006284 -0.000006393 -0.000001586 33 1 0.000006560 0.000000869 0.000001192 34 1 -0.000001259 -0.000001130 -0.000000590 35 1 -0.000000099 0.000004570 0.000001720 36 1 0.000000068 0.000004575 0.000001734 37 1 0.000000084 0.000001408 0.000000548 38 1 -0.000000832 -0.000001743 -0.000000781 39 1 -0.000004277 -0.000005640 -0.000002698 40 1 -0.000003380 -0.000002443 -0.000001366 41 1 -0.000002141 -0.000002116 -0.000001077 42 1 -0.000000094 0.000001117 0.000000421 43 1 0.000002370 0.000004064 0.000001844 44 1 0.000003940 0.000002231 0.000001365 45 1 0.000002984 0.000000068 0.000000405 46 1 -0.000004813 0.000001725 0.000000013 47 1 -0.000004755 0.000004844 0.000001207 48 1 -0.000004011 0.000003397 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007242 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000014 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= 2.64D-11 DEPred=-3.34D-11 R=-7.90D-01 Trust test=-7.90D-01 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.50065887D-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= 1.95718347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 -0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14659 0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00000 0.00000 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24163 -0.00000 0.00000 0.00000 0.00000 1.24163 D6 -0.85335 -0.00000 0.00000 0.00000 0.00000 -0.85335 D7 -2.93645 0.00000 0.00000 0.00000 0.00000 -2.93645 D8 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 -0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.163190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902433 8.102893 6.706429 2 9 0 -1.699286 11.030184 3.033305 3 9 0 2.320450 9.171563 -0.074977 4 8 0 1.177588 8.315617 4.491153 5 7 0 1.079821 11.286297 4.981163 6 7 0 2.364983 11.070302 5.328402 7 7 0 2.159976 13.023995 4.212446 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576361 4.014569 12.029168 10 6 0 2.968582 12.139619 4.846988 11 6 0 0.978603 12.447413 4.314594 12 6 0 0.046873 10.313651 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257823 8.318815 4.395545 15 6 0 -1.261706 7.089062 3.486862 16 6 0 -1.427502 7.895022 5.824002 17 6 0 -2.170435 7.374862 8.072040 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820366 4.524928 11.313508 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208766 6.272162 10.078874 22 6 0 0.686834 5.661150 10.934427 23 6 0 1.889664 5.153215 10.432858 24 6 0 2.180739 5.263788 9.070525 25 6 0 1.275238 5.874538 8.223240 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221028 9.172608 1.994437 28 6 0 1.316985 9.629085 0.693067 29 6 0 0.422672 10.534029 0.153052 30 6 0 -0.605855 11.000340 0.960006 31 6 0 -0.699053 10.542213 2.258818 32 1 0 4.029052 12.289123 4.964843 33 1 0 0.039474 12.822852 3.943725 34 1 0 0.993771 7.855479 5.327945 35 1 0 -2.085064 8.974364 4.124942 36 1 0 -2.727309 7.232112 8.981718 37 1 0 -1.126462 6.675097 10.482847 38 1 0 0.465421 5.580146 11.988537 39 1 0 3.109644 4.870315 8.684113 40 1 0 1.494053 5.954949 7.169054 41 1 0 1.937976 8.466350 2.381139 42 1 0 0.532961 10.865627 -0.868451 43 1 0 -1.330835 11.713235 0.596386 44 1 0 -0.907608 10.831388 5.208777 45 1 0 0.198751 9.920695 6.242959 46 1 0 -0.410903 6.452188 3.721442 47 1 0 -2.176926 6.517081 3.627400 48 1 0 -1.196963 7.386875 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382282 3.403408 5.619235 3.012409 0.000000 6 N 6.200819 4.667694 5.727451 3.114351 1.348655 7 N 7.487670 4.501062 5.766193 4.817841 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523125 9 N 9.328489 12.568885 13.216740 9.004155 10.430011 10 C 7.363525 5.129258 5.784044 4.237601 2.076915 11 C 6.297473 3.289579 5.639156 4.140350 1.342665 12 C 3.966703 2.904189 5.893054 2.414999 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753059 3.991194 5.464005 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300906 17 C 1.711941 6.242773 9.474707 4.991696 5.951220 18 C 2.538429 6.274705 8.761422 4.098530 5.466546 19 C 8.171746 11.458943 12.310106 7.975749 9.425720 20 C 3.975516 7.546843 9.489554 4.772253 6.241998 21 C 4.688369 8.631366 10.858368 6.109036 7.265581 22 C 6.059779 9.846209 11.670419 6.985902 8.199883 23 C 6.749153 10.108052 11.258210 6.768434 8.245697 24 C 6.283957 9.206191 9.946378 5.593803 7.362440 25 C 4.971843 7.897083 8.990175 4.460592 6.311608 26 C 5.203818 2.363852 3.615359 2.349413 2.870372 27 C 6.352172 3.613595 2.343332 2.640059 3.661714 28 C 7.502884 4.066654 1.343935 4.021204 4.603299 29 C 7.740381 3.611749 2.347312 4.930554 4.930355 30 C 6.833071 2.344152 3.602620 4.780941 4.369551 31 C 5.530499 1.355880 4.054957 3.669173 3.336048 32 H 8.282701 6.174918 6.167518 4.913652 3.115106 33 H 6.210102 2.658159 5.889373 4.680827 2.125935 34 H 4.140271 4.753597 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132027 10.548225 6.048750 6.850920 37 H 4.410670 8.648156 11.383374 6.625735 7.509953 38 H 6.753321 10.704441 12.722727 8.012537 9.057645 39 H 7.106748 9.643725 9.790057 5.760544 7.680941 40 H 4.914954 7.284219 7.969035 3.583861 5.777692 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890161 43 H 7.268915 2.557516 4.499190 5.745015 5.021933 44 H 3.696887 2.323565 6.410416 3.345464 2.051494 45 H 3.624439 3.890423 6.706647 2.569674 2.057495 46 H 4.224062 4.805362 5.409999 2.566734 5.213230 47 H 3.538584 4.577028 6.401583 3.903020 5.931652 48 H 4.648406 3.725025 4.678877 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687460 0.000000 9 N 9.805665 12.011539 7.606901 0.000000 10 C 1.318912 1.355953 6.150978 10.861378 0.000000 11 C 2.201429 1.318532 5.760407 11.720745 2.082834 12 C 2.440057 3.587216 3.289162 9.910670 3.467768 13 C 3.199085 4.419369 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691609 6.888963 3.133181 10.287390 6.727065 16 C 4.971013 6.463241 1.301480 8.865700 6.188433 17 C 6.461722 8.097014 2.300805 7.744424 7.714490 18 C 5.739145 7.616698 1.376340 6.843815 7.043547 19 C 8.880922 11.094834 6.465147 1.159381 9.991064 20 C 6.218563 8.288063 2.455723 5.377841 7.513915 21 C 7.225878 9.252739 3.729501 4.819497 8.479105 22 C 7.968854 10.078029 4.867716 3.501293 9.177900 23 C 7.829005 10.035725 5.070848 2.586439 9.009764 24 C 6.910357 9.155446 4.228681 3.501696 8.107775 25 C 6.046784 8.245239 2.849258 4.820761 7.315581 26 C 3.623613 4.165872 4.410382 11.311541 4.260290 27 C 4.003149 4.542508 5.168119 11.526005 4.471482 28 C 4.966059 4.962064 6.510769 12.850477 5.126950 29 C 5.553774 5.069205 7.179010 13.910113 5.576075 30 C 5.283338 4.724761 6.658581 13.741116 5.402146 31 C 4.369158 4.260276 5.336465 12.503961 4.764649 32 H 2.094474 2.144663 6.881638 10.889347 1.077422 33 H 3.224400 2.146904 6.089154 12.468753 3.140440 34 H 3.495041 5.414604 1.963202 8.144246 4.741840 35 H 5.064010 5.867498 3.314919 10.914582 6.006623 36 H 7.349140 8.954185 3.340512 7.705569 8.580372 37 H 7.620783 9.509317 4.075694 5.620148 8.853998 38 H 8.837847 10.897247 5.825661 3.482906 10.014700 39 H 7.089087 9.347737 4.861877 3.484181 8.221083 40 H 5.505756 7.691319 2.492032 5.632210 6.768778 41 H 3.955915 4.916818 4.920312 10.751145 4.542627 42 H 6.465229 5.755106 8.247495 14.918038 6.342046 43 H 6.038577 5.194204 7.413560 14.630740 6.060892 44 H 3.283481 3.900036 3.763853 10.634506 4.106971 45 H 2.617360 4.195219 2.695288 8.931450 3.813701 46 H 5.622708 7.073836 2.924805 9.531976 6.710785 47 H 6.652381 7.841615 3.442802 10.485827 7.718586 48 H 5.881080 6.795666 4.132932 11.228230 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477758 17 C 7.054474 4.644395 4.772414 3.903911 4.683089 18 C 6.703017 4.263463 4.238713 3.656581 4.326138 19 C 10.730454 8.836441 8.881916 8.881634 9.192088 20 C 7.544265 5.242707 5.250235 4.912799 5.438258 21 C 8.530562 6.309406 6.508915 6.131031 6.725372 22 C 9.484760 7.380774 7.568024 7.321329 7.829557 23 C 9.563917 7.548927 7.585639 7.508452 7.869275 24 C 8.698763 6.687556 6.542286 6.558379 6.808770 25 C 7.652986 5.487367 5.288080 5.200206 5.508578 26 C 3.288776 2.527655 1.516856 2.516161 3.004353 27 C 4.020727 3.635618 2.525752 3.555135 3.568258 28 C 4.601406 4.770870 3.793463 4.696253 4.572379 29 C 4.613949 5.106093 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701119 4.708871 5.897299 34 H 4.702442 2.635691 1.919558 2.480671 3.010674 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919292 5.584665 5.822180 4.936931 5.688751 37 H 8.706220 6.488276 6.815117 6.306688 7.009527 38 H 10.310776 8.253296 8.534850 8.253690 8.805581 39 H 9.002580 7.132235 6.871192 7.025578 7.144436 40 H 7.110957 4.981148 4.553609 4.566512 4.736978 41 H 4.528521 3.894212 2.722211 3.780573 3.654793 42 H 5.437334 6.153093 5.413544 6.115784 6.037551 43 H 4.438197 5.042316 4.676273 5.095197 5.453678 44 H 2.639866 1.086321 2.183123 2.664023 4.134655 45 H 3.272776 1.087361 2.157213 2.846150 4.212737 46 H 6.182659 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818005 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828302 7.188266 6.530935 10.535838 7.363984 28 C 6.071711 8.467163 7.875492 11.878819 8.740170 29 C 6.522820 8.911504 8.508111 12.900155 9.518451 30 C 5.828942 8.134680 7.910537 12.683254 9.047373 31 C 4.499866 6.781639 6.560178 11.427224 7.714895 32 H 7.058347 8.499310 7.730603 10.101940 8.036076 33 H 5.474574 7.183821 7.018314 11.441267 8.011381 34 H 2.471882 4.215833 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269610 9.803093 6.921673 42 H 7.580028 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683997 8.601408 13.555845 9.809055 44 H 3.044837 4.662679 4.599779 9.536087 5.744270 45 H 2.631269 3.929357 3.454793 7.854784 4.314318 46 H 2.745178 4.782780 4.140794 8.473187 5.014642 47 H 2.699151 4.526660 4.395808 9.381783 5.560729 48 H 3.427843 5.713710 5.375099 10.150637 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054206 9.000452 7.886279 6.675580 27 C 8.707182 9.619726 9.370675 8.140697 7.048276 28 C 10.084157 11.001230 10.734286 9.485973 8.414385 29 C 10.820544 11.834390 11.695283 10.506549 9.357653 30 C 10.279450 11.387145 11.408392 10.317638 9.086635 31 C 8.923396 10.050456 10.127077 9.085942 7.826836 32 H 8.961933 9.525565 9.241069 8.344353 7.703736 33 H 8.978486 10.028907 10.215448 9.381287 8.253510 34 H 5.150176 6.028427 5.845083 4.704536 3.519387 35 H 6.802331 8.064112 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287224 9.088082 8.706858 7.420460 6.425485 42 H 11.895125 12.900317 12.735457 11.527316 10.398115 43 H 10.990082 12.147997 12.254047 11.213276 9.952433 44 H 6.707665 7.877606 8.207155 7.446419 6.198562 45 H 5.309624 6.355456 6.568357 5.797430 4.631601 46 H 6.363192 7.338796 7.212700 6.061485 4.841791 47 H 6.749456 7.894706 8.044348 7.084321 5.783774 48 H 7.780925 8.868493 8.852809 7.736621 6.467075 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140971 5.140134 5.716571 6.264156 6.259556 33 H 3.391188 4.303495 4.732753 4.444631 3.555359 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235021 8.256935 9.529088 9.938329 9.113066 37 H 8.325887 9.154309 10.513623 11.135342 10.472023 38 H 10.034658 10.647007 12.029410 12.830490 12.335097 39 H 8.102679 8.174862 9.471871 10.586618 10.537740 40 H 5.847131 6.099552 7.447753 8.446307 8.271508 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236261 4.262823 45 H 3.443817 4.433354 5.668931 6.124809 5.451845 46 H 3.360045 3.611984 4.716919 5.485406 5.324398 47 H 3.996065 4.611342 5.522888 5.913111 5.448198 48 H 2.664159 3.039034 3.795496 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720947 0.000000 33 H 2.930127 4.152623 0.000000 34 H 4.416303 5.385348 5.244191 0.000000 35 H 2.803854 7.005389 4.399700 3.489749 0.000000 36 H 7.763245 9.346500 8.018281 5.252150 5.199634 37 H 9.097908 9.409835 9.050659 5.697518 6.828507 38 H 10.983876 10.346116 10.833153 7.058312 8.936543 39 H 9.378754 8.349671 9.753977 4.965077 8.038299 40 H 7.068460 7.169834 7.725712 2.692950 5.585120 41 H 3.358287 5.065740 5.002508 3.154101 4.414043 42 H 3.376724 6.948115 5.218361 6.904249 5.946840 43 H 2.129348 6.938548 3.783342 6.532513 4.530009 44 H 2.971427 5.153165 2.542293 3.533479 2.451456 45 H 4.131068 4.681264 3.705990 2.394666 3.255357 46 H 4.353229 7.438350 6.390431 2.554053 3.054014 47 H 4.500979 8.580174 6.691430 3.838813 2.508830 48 H 3.199623 7.596618 5.773574 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303703 4.943408 4.291269 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845171 10.139067 7.350630 5.424789 42 H 10.993526 12.213361 13.901187 11.568688 9.467837 43 H 9.609599 11.098051 13.062252 11.487156 9.183562 44 H 5.522787 6.718516 8.684808 7.984401 5.778435 45 H 4.826086 5.501522 7.205771 6.319721 4.273476 46 H 5.800390 6.802817 8.359023 6.286866 3.970155 47 H 5.429816 6.937262 8.818642 7.498667 5.131802 48 H 6.718287 8.072716 9.857303 7.990332 5.624780 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714969 0.000000 45 H 4.478133 7.181695 6.118548 1.767180 0.000000 46 H 3.372016 6.437114 6.187961 4.651480 4.331312 47 H 4.720724 6.816598 6.074778 4.767091 4.906075 48 H 3.316142 5.104180 4.705440 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972233034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573726926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000004 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2367 2196. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000081 0.000005403 0.000002055 2 9 0.000002805 0.000004150 0.000001925 3 9 -0.000002534 -0.000002218 -0.000001181 4 8 -0.000001026 -0.000001262 -0.000000618 5 7 0.000004626 -0.000001162 0.000000104 6 7 0.000004386 -0.000003553 -0.000000772 7 7 0.000007087 -0.000002899 -0.000000156 8 7 -0.000001416 0.000001224 0.000000254 9 7 -0.000003612 -0.000007192 -0.000003239 10 6 0.000005958 -0.000004543 -0.000000930 11 6 0.000006083 -0.000000863 0.000000546 12 6 0.000003000 0.000000546 0.000000600 13 6 0.000000268 0.000000747 0.000000317 14 6 -0.000001083 0.000003047 0.000001021 15 6 -0.000003832 0.000003273 0.000000736 16 6 -0.000000830 0.000003000 0.000001023 17 6 -0.000000299 0.000003780 0.000001393 18 6 -0.000001069 0.000001594 0.000000474 19 6 -0.000002964 -0.000005851 -0.000002435 20 6 -0.000001594 -0.000000294 -0.000000311 21 6 -0.000000902 -0.000000115 -0.000000196 22 6 -0.000001497 -0.000001859 -0.000000874 23 6 -0.000002676 -0.000003855 -0.000001871 24 6 -0.000003302 -0.000004067 -0.000002080 25 6 -0.000002852 -0.000002271 -0.000001241 26 6 0.000000196 0.000000866 0.000000352 27 6 -0.000001166 -0.000000760 -0.000000439 28 6 -0.000001232 -0.000000632 -0.000000367 29 6 0.000000009 0.000001082 0.000000394 30 6 0.000001364 0.000002709 0.000001194 31 6 0.000001406 0.000002566 0.000001178 32 1 0.000006308 -0.000006389 -0.000001596 33 1 0.000006552 0.000000876 0.000001204 34 1 -0.000001260 -0.000001127 -0.000000588 35 1 -0.000000100 0.000004569 0.000001716 36 1 0.000000066 0.000004576 0.000001735 37 1 0.000000092 0.000001383 0.000000544 38 1 -0.000000835 -0.000001764 -0.000000749 39 1 -0.000004260 -0.000005626 -0.000002685 40 1 -0.000003371 -0.000002428 -0.000001358 41 1 -0.000002156 -0.000002109 -0.000001090 42 1 -0.000000092 0.000001124 0.000000409 43 1 0.000002380 0.000004064 0.000001850 44 1 0.000003890 0.000002237 0.000001357 45 1 0.000002977 0.000000066 0.000000424 46 1 -0.000004805 0.000001717 0.000000016 47 1 -0.000004754 0.000004842 0.000001204 48 1 -0.000004014 0.000003399 0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007192 RMS 0.000002681 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 0.000000033 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= -7.28D-12 DEPred=-1.16D-12 R= 6.26D+00 Trust test= 6.26D+00 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.89904617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 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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=-1.947907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902449 8.102855 6.706414 2 9 0 -1.699266 11.030202 3.033329 3 9 0 2.320427 9.171559 -0.074994 4 8 0 1.177583 8.315589 4.491136 5 7 0 1.079845 11.286278 4.981156 6 7 0 2.365018 11.070264 5.328343 7 7 0 2.159985 13.023988 4.212445 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576367 4.014624 12.029199 10 6 0 2.968607 12.139588 4.846934 11 6 0 0.978610 12.447412 4.314622 12 6 0 0.046898 10.313633 5.240532 13 6 0 0.063550 9.133598 4.239014 14 6 0 -1.257827 8.318817 4.395545 15 6 0 -1.261730 7.089070 3.486854 16 6 0 -1.427505 7.895017 5.824000 17 6 0 -2.170452 7.374824 8.072025 18 6 0 -0.877063 7.027922 7.795428 19 6 0 2.820371 4.524971 11.313532 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208798 6.272119 10.078868 22 6 0 0.686805 5.661121 10.934428 23 6 0 1.889665 5.153242 10.432875 24 6 0 2.180767 5.263857 9.070551 25 6 0 1.275263 5.874593 8.223259 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221017 9.172599 1.994427 28 6 0 1.316972 9.629087 0.693061 29 6 0 0.422668 10.534047 0.153059 30 6 0 -0.605849 11.000363 0.960023 31 6 0 -0.699044 10.542227 2.258832 32 1 0 4.029082 12.289082 4.964753 33 1 0 0.039472 12.822868 3.943796 34 1 0 0.993771 7.855458 5.327933 35 1 0 -2.085063 8.974377 4.124951 36 1 0 -2.727332 7.232061 8.981697 37 1 0 -1.126519 6.675009 10.482830 38 1 0 0.465369 5.580085 11.988530 39 1 0 3.109696 4.870428 8.684152 40 1 0 1.494100 5.955036 7.169080 41 1 0 1.937959 8.466330 2.381118 42 1 0 0.532954 10.865652 -0.868442 43 1 0 -1.330822 11.713271 0.596414 44 1 0 -0.907581 10.831373 5.208801 45 1 0 0.198790 9.920670 6.242960 46 1 0 -0.410932 6.452185 3.721424 47 1 0 -2.176955 6.517099 3.627393 48 1 0 -1.196990 7.386890 2.441874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848564 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647513 4.215518 4.784174 0.000000 5 N 5.382320 3.403390 5.619229 3.012419 0.000000 6 N 6.200872 4.667666 5.727401 3.114347 1.348655 7 N 7.487702 4.501035 5.766201 4.817863 2.185693 8 N 2.551119 5.225408 7.391483 2.794644 4.523116 9 N 9.328490 12.568863 13.216764 9.004158 10.429980 10 C 7.363571 5.129224 5.784005 4.237609 2.076915 11 C 6.297497 3.289562 5.639185 4.140376 1.342665 12 C 3.966737 2.904187 5.893053 2.415000 1.442322 13 C 3.993451 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753037 3.991196 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300912 17 C 1.711941 6.242777 9.474712 4.991708 5.951250 18 C 2.538429 6.274700 8.761431 4.098537 5.466554 19 C 8.171747 11.458923 12.310128 7.975752 9.425693 20 C 3.975516 7.546832 9.489567 4.772259 6.241993 21 C 4.688367 8.631365 10.858390 6.109056 7.265608 22 C 6.059777 9.846204 11.670444 6.985919 8.199897 23 C 6.749154 10.108035 11.258229 6.768438 8.245676 24 C 6.283959 9.206164 9.946388 5.593790 7.362387 25 C 4.971846 7.897057 8.990181 4.460577 6.311558 26 C 5.203827 2.363852 3.615359 2.349413 2.870364 27 C 6.352177 3.613594 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603290 29 C 7.740385 3.611749 2.347312 4.930554 4.930340 30 C 6.833077 2.344152 3.602621 4.780941 4.369533 31 C 5.530508 1.355880 4.054957 3.669173 3.336032 32 H 8.282754 6.174881 6.167454 4.913655 3.115106 33 H 6.210112 2.658159 5.889438 4.680860 2.125936 34 H 4.140283 4.753594 5.716971 0.972490 3.449375 35 H 2.844579 2.359426 6.089890 3.348574 4.011809 36 H 2.442511 7.132032 10.548231 6.048763 6.850957 37 H 4.410667 8.648168 11.383402 6.625767 7.510010 38 H 6.753319 10.704441 12.722757 8.012562 9.057677 39 H 7.106751 9.643689 9.790061 5.760519 7.680860 40 H 4.914960 7.284184 7.969030 3.583822 5.777609 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890145 43 H 7.268922 2.557516 4.499190 5.745015 5.021912 44 H 3.696912 2.323570 6.410422 3.345464 2.051493 45 H 3.624490 3.890425 6.706642 2.569671 2.057496 46 H 4.224042 4.805364 5.410001 2.566731 5.213233 47 H 3.538550 4.577030 6.401584 3.903017 5.931651 48 H 4.648387 3.725027 4.678877 3.271169 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849095 6.687454 0.000000 9 N 9.805656 12.011512 7.606904 0.000000 10 C 1.318912 1.355953 6.150981 10.861369 0.000000 11 C 2.201429 1.318532 5.760395 11.720706 2.082834 12 C 2.440058 3.587216 3.289145 9.910635 3.467768 13 C 3.199073 4.419375 2.954251 9.961464 4.224322 14 C 4.643876 5.818384 2.463370 10.008406 5.715312 15 C 5.691598 6.888966 3.133197 10.287423 6.727057 16 C 4.971027 6.463246 1.301480 8.865703 6.188445 17 C 6.461777 8.097043 2.300805 7.744424 7.714539 18 C 5.739175 7.616708 1.376340 6.843816 7.043573 19 C 8.880917 11.094811 6.465149 1.159381 9.991059 20 C 6.218583 8.288063 2.455724 5.377842 7.513933 21 C 7.225940 9.252772 3.729504 4.819497 8.479164 22 C 7.968903 10.078051 4.867718 3.501293 9.177948 23 C 7.829007 10.035709 5.070850 2.586439 9.009766 24 C 6.910314 9.155395 4.228682 3.501697 8.107732 25 C 6.046744 8.245194 2.849258 4.820762 7.315542 26 C 3.623578 4.165871 4.410380 11.311539 4.260263 27 C 4.003107 4.542517 5.168122 11.526016 4.471453 28 C 4.966009 4.962065 6.510773 12.850490 5.126908 29 C 5.553721 5.069190 7.179012 13.910119 5.576023 30 C 5.283290 4.724737 6.658579 13.741111 5.402096 31 C 4.369119 4.260257 5.336461 12.503952 4.764610 32 H 2.094475 2.144663 6.881646 10.889352 1.077422 33 H 3.224400 2.146904 6.089135 12.468702 3.140440 34 H 3.495040 5.414617 1.963204 8.144248 4.741847 35 H 5.064001 5.867489 3.314918 10.914581 6.006613 36 H 7.349206 8.954220 3.340512 7.705569 8.580432 37 H 7.620881 9.509383 4.075698 5.620147 8.854095 38 H 8.837920 10.897289 5.825664 3.482905 10.014773 39 H 7.089003 9.347655 4.861877 3.484182 8.221000 40 H 5.505668 7.691241 2.492031 5.632210 6.768695 41 H 3.955881 4.916839 4.920318 10.751164 4.542611 42 H 6.465174 5.755089 8.247497 14.918046 6.341990 43 H 6.038530 5.194169 7.413556 14.630730 6.060839 44 H 3.283484 3.900032 3.763825 10.634458 4.106971 45 H 2.617371 4.195218 2.695270 8.931404 3.813708 46 H 5.622699 7.073847 2.924826 9.532019 6.710783 47 H 6.652373 7.841616 3.442821 10.485869 7.718580 48 H 5.881059 6.795666 4.132946 11.228264 6.762001 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438664 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866528 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054490 4.644416 4.772424 3.903910 4.683079 18 C 6.703015 4.263461 4.238715 3.656583 4.326144 19 C 10.730419 8.836408 8.881909 8.881639 9.192119 20 C 7.544252 5.242692 5.250233 4.912802 5.438274 21 C 8.530575 6.309415 6.508927 6.131035 6.725379 22 C 9.484762 7.380772 7.568032 7.321334 7.829571 23 C 9.563888 7.548897 7.585634 7.508457 7.869303 24 C 8.698707 6.687502 6.542267 6.558384 6.808808 25 C 7.652934 5.487315 5.288060 5.200209 5.508614 26 C 3.288791 2.527654 1.516856 2.516161 3.004354 27 C 4.020754 3.635617 2.525752 3.555135 3.568258 28 C 4.601429 4.770868 3.793463 4.696253 4.572381 29 C 4.613962 5.106091 4.334196 5.072474 5.081264 30 C 3.982184 4.384111 3.832060 4.406651 4.702474 31 C 3.266578 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453790 5.119494 6.636144 7.564191 33 H 1.077247 2.824507 3.701141 4.708878 5.897318 34 H 4.702454 2.635685 1.919556 2.480674 3.010681 35 H 4.635087 2.753794 2.157521 1.089632 2.153933 36 H 7.919311 5.584690 5.822192 4.936930 5.688738 37 H 8.706261 6.488311 6.815142 6.306693 7.009522 38 H 10.310794 8.253307 8.534864 8.253695 8.805589 39 H 9.002500 7.132162 6.871162 7.025581 7.144483 40 H 7.110880 4.981071 4.553572 4.566516 4.737027 41 H 4.528554 3.894212 2.722211 3.780572 3.654792 42 H 5.437345 6.153091 5.413544 6.115785 6.037554 43 H 4.438188 5.042314 4.676272 5.095198 5.453682 44 H 2.639859 1.086321 2.183122 2.664019 4.134653 45 H 3.272771 1.087361 2.157214 2.846157 4.212742 46 H 6.182674 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818015 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259294 6.735350 27 C 4.828304 7.188273 6.530942 10.535849 7.363992 28 C 6.071713 8.467169 7.875498 11.878831 8.740178 29 C 6.522821 8.911509 8.508115 12.900160 9.518455 30 C 5.828942 8.134684 7.910538 12.683250 9.047372 31 C 4.499867 6.781644 6.560177 11.427215 7.714891 32 H 7.058361 8.499370 7.730639 10.101950 8.036107 33 H 5.474569 7.183817 7.018298 11.441220 8.011354 34 H 2.471887 4.215846 3.205209 7.089147 3.804146 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848318 7.103299 6.269619 9.803111 6.921685 42 H 7.580030 9.971270 9.580134 13.922536 10.586928 43 H 6.474262 8.684001 8.601407 13.555836 9.809051 44 H 3.044829 4.662685 4.599762 9.536041 5.744241 45 H 2.631281 3.929392 3.454795 7.854741 4.314300 46 H 2.745179 4.782771 4.140804 8.473227 5.014664 47 H 2.699150 4.526642 4.395814 9.381821 5.560747 48 H 3.427842 5.713701 5.375105 10.150669 6.475186 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000451 7.886266 6.675567 27 C 8.707201 9.619744 9.370684 8.140695 7.048273 28 C 10.084175 11.001248 10.734297 9.485975 8.414384 29 C 10.820557 11.834402 11.695288 10.506545 9.357647 30 C 10.279458 11.387151 11.408388 10.317625 9.086622 31 C 8.923403 10.050459 10.127070 9.085924 7.826819 32 H 8.962011 9.525633 9.241086 8.344317 7.703704 33 H 8.978477 10.028888 10.215406 9.381227 8.253455 34 H 5.150195 6.028443 5.845086 4.704524 3.519372 35 H 6.802330 8.064111 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287248 9.088107 8.706874 7.420465 6.425487 42 H 11.895139 12.900331 12.735464 11.527314 10.398112 43 H 10.990086 12.147998 12.254039 11.213260 9.952418 44 H 6.707656 7.877587 8.207113 7.446358 6.198503 45 H 5.309637 6.355453 6.568319 5.797363 4.631536 46 H 6.363204 7.338816 7.212736 6.061533 4.841837 47 H 6.749458 7.894718 8.044382 7.084372 5.783823 48 H 7.780932 8.868507 8.852836 7.736657 6.467108 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140935 5.140090 5.716509 6.264086 6.259492 33 H 3.391229 4.303551 4.732814 4.444685 3.555399 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235029 8.256943 9.529094 9.938333 9.113070 37 H 8.325910 9.154336 10.513648 11.135363 10.472040 38 H 10.034674 10.647031 12.029434 12.830508 12.335108 39 H 8.102657 8.174852 9.471865 10.586607 10.537720 40 H 5.847105 6.099535 7.447742 8.446293 8.271487 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175523 5.236267 4.262829 45 H 3.443815 4.433350 5.668927 6.124806 5.451844 46 H 3.360046 3.611985 4.716921 5.485409 5.324402 47 H 3.996065 4.611342 5.522889 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215040 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720900 0.000000 33 H 2.930160 4.152623 0.000000 34 H 4.416303 5.385354 5.244205 0.000000 35 H 2.803854 7.005376 4.399698 3.489751 0.000000 36 H 7.763251 9.346574 8.018278 5.252164 5.199631 37 H 9.097925 9.409952 9.050672 5.697547 6.828508 38 H 10.983885 10.346213 10.833146 7.058334 8.936543 39 H 9.378728 8.349588 9.753900 4.965053 8.038298 40 H 7.068433 7.169751 7.725641 2.692909 5.585119 41 H 3.358287 5.065708 5.002564 3.154104 4.414042 42 H 3.376724 6.948038 5.218414 6.904251 5.946839 43 H 2.129348 6.938481 3.783369 6.532513 4.530010 44 H 2.971433 5.153166 2.542282 3.533469 2.451454 45 H 4.131067 4.681273 3.705980 2.394655 3.255367 46 H 4.353232 7.438343 6.390455 2.554062 3.054014 47 H 4.500981 8.580164 6.691441 3.838820 2.508829 48 H 3.199626 7.596593 5.773601 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264134 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845201 10.139097 7.350626 5.424775 42 H 10.993530 12.213382 13.901205 11.568680 9.467825 43 H 9.609603 11.098064 13.062258 11.487132 9.183540 44 H 5.522798 6.718532 8.684800 7.984325 5.778359 45 H 4.826127 5.501569 7.205784 6.319631 4.273381 46 H 5.800378 6.802817 8.359037 6.286926 3.970218 47 H 5.429794 6.937244 8.818644 7.498734 5.131872 48 H 6.718274 8.072713 9.857313 7.990378 5.624824 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245734 4.714975 0.000000 45 H 4.478129 7.181691 6.118547 1.767179 0.000000 46 H 3.372015 6.437118 6.187965 4.651477 4.331315 47 H 4.720723 6.816601 6.074782 4.767087 4.906083 48 H 3.316140 5.104183 4.705445 4.427653 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973500747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574994603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000117 0.000005392 0.000002064 2 9 0.000002785 0.000004124 0.000001973 3 9 -0.000002575 -0.000002197 -0.000001148 4 8 -0.000000950 -0.000001248 -0.000000564 5 7 0.000004406 -0.000001181 0.000000284 6 7 0.000004394 -0.000003600 -0.000000832 7 7 0.000007064 -0.000002953 -0.000000159 8 7 -0.000001364 0.000001146 0.000000223 9 7 -0.000003540 -0.000007243 -0.000003214 10 6 0.000005959 -0.000004396 -0.000000867 11 6 0.000006227 -0.000000956 0.000000297 12 6 0.000003042 0.000000627 0.000000614 13 6 0.000000229 0.000000810 0.000000330 14 6 -0.000001037 0.000003072 0.000001012 15 6 -0.000003851 0.000003256 0.000000721 16 6 -0.000000970 0.000003060 0.000001028 17 6 -0.000000281 0.000003866 0.000001439 18 6 -0.000001110 0.000001562 0.000000449 19 6 -0.000003220 -0.000005706 -0.000002599 20 6 -0.000001597 -0.000000289 -0.000000297 21 6 -0.000000879 -0.000000112 -0.000000147 22 6 -0.000001376 -0.000001884 -0.000000895 23 6 -0.000002595 -0.000003895 -0.000001813 24 6 -0.000003366 -0.000004092 -0.000001989 25 6 -0.000002796 -0.000002322 -0.000001240 26 6 0.000000191 0.000000846 0.000000326 27 6 -0.000001189 -0.000000756 -0.000000408 28 6 -0.000001178 -0.000000639 -0.000000476 29 6 -0.000000011 0.000001077 0.000000427 30 6 0.000001327 0.000002704 0.000001241 31 6 0.000001460 0.000002550 0.000001115 32 1 0.000006297 -0.000006393 -0.000001560 33 1 0.000006583 0.000000880 0.000001192 34 1 -0.000001275 -0.000001125 -0.000000625 35 1 -0.000000082 0.000004561 0.000001710 36 1 0.000000079 0.000004557 0.000001744 37 1 0.000000099 0.000001429 0.000000541 38 1 -0.000000825 -0.000001738 -0.000000774 39 1 -0.000004289 -0.000005646 -0.000002692 40 1 -0.000003396 -0.000002448 -0.000001376 41 1 -0.000002144 -0.000002099 -0.000001064 42 1 -0.000000078 0.000001117 0.000000403 43 1 0.000002377 0.000004057 0.000001848 44 1 0.000003907 0.000002255 0.000001383 45 1 0.000002981 0.000000012 0.000000395 46 1 -0.000004803 0.000001716 0.000000012 47 1 -0.000004747 0.000004857 0.000001214 48 1 -0.000003999 0.000003386 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007243 RMS 0.000002682 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 0.000000037 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= 5.91D-12 DEPred=-1.95D-11 R=-3.03D-01 Trust test=-3.03D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.64059617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 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-0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000046 0.000004 NO Predicted change in Energy=-2.576879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902432 8.102898 6.706432 2 9 0 -1.699289 11.030182 3.033301 3 9 0 2.320451 9.171562 -0.074975 4 8 0 1.177588 8.315623 4.491156 5 7 0 1.079819 11.286300 4.981164 6 7 0 2.364978 11.070307 5.328416 7 7 0 2.159981 13.023993 4.212445 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576361 4.014561 12.029163 10 6 0 2.968581 12.139621 4.847001 11 6 0 0.978606 12.447411 4.314586 12 6 0 0.046868 10.313656 5.240525 13 6 0 0.063545 9.133613 4.239018 14 6 0 -1.257823 8.318816 4.395546 15 6 0 -1.261703 7.089062 3.486864 16 6 0 -1.427502 7.895024 5.824003 17 6 0 -2.170433 7.374867 8.072042 18 6 0 -0.877054 7.027937 7.795433 19 6 0 2.820367 4.524923 11.313504 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208763 6.272163 10.078874 22 6 0 0.686836 5.661149 10.934426 23 6 0 1.889664 5.153211 10.432855 24 6 0 2.180738 5.263783 9.070522 25 6 0 1.275237 5.874535 8.223238 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221027 9.172609 1.994438 28 6 0 1.316984 9.629083 0.693067 29 6 0 0.422671 10.534025 0.153050 30 6 0 -0.605858 11.000335 0.960003 31 6 0 -0.699055 10.542211 2.258815 32 1 0 4.029049 12.289127 4.964865 33 1 0 0.039481 12.822847 3.943706 34 1 0 0.993771 7.855484 5.327947 35 1 0 -2.085065 8.974363 4.124941 36 1 0 -2.727306 7.232118 8.981721 37 1 0 -1.126458 6.675101 10.482849 38 1 0 0.465424 5.580147 11.988536 39 1 0 3.109642 4.870308 8.684109 40 1 0 1.494051 5.954946 7.169052 41 1 0 1.937977 8.466353 2.381142 42 1 0 0.532959 10.865621 -0.868453 43 1 0 -1.330839 11.713229 0.596381 44 1 0 -0.907612 10.831393 5.208773 45 1 0 0.198743 9.920700 6.242959 46 1 0 -0.410898 6.452190 3.721445 47 1 0 -2.176922 6.517079 3.627403 48 1 0 -1.196960 7.386874 2.441883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848550 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647501 4.215518 4.784174 0.000000 5 N 5.382278 3.403412 5.619238 3.012405 0.000000 6 N 6.200811 4.667701 5.727466 3.114351 1.348655 7 N 7.487668 4.501070 5.766190 4.817833 2.185693 8 N 2.551119 5.225419 7.391475 2.794645 4.523126 9 N 9.328489 12.568888 13.216737 9.004155 10.430014 10 C 7.363518 5.129266 5.784056 4.237598 2.076915 11 C 6.297473 3.289583 5.639147 4.140342 1.342665 12 C 3.966699 2.904189 5.893055 2.414998 1.442322 13 C 3.993435 2.856275 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437290 3.822759 15 C 3.753061 3.991194 5.464003 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300905 17 C 1.711941 6.242773 9.474705 4.991695 5.951216 18 C 2.538429 6.274706 8.761420 4.098529 5.466545 19 C 8.171747 11.458946 12.310103 7.975749 9.425723 20 C 3.975516 7.546845 9.489552 4.772252 6.241998 21 C 4.688369 8.631368 10.858365 6.109034 7.265580 22 C 6.059779 9.846212 11.670416 6.985901 8.199883 23 C 6.749153 10.108055 11.258207 6.768434 8.245700 24 C 6.283956 9.206194 9.946375 5.593803 7.362444 25 C 4.971843 7.897085 8.990173 4.460593 6.311611 26 C 5.203817 2.363852 3.615359 2.349413 2.870374 27 C 6.352171 3.613594 2.343332 2.640059 3.661716 28 C 7.502884 4.066654 1.343935 4.021204 4.603302 29 C 7.740381 3.611749 2.347312 4.930554 4.930360 30 C 6.833070 2.344152 3.602620 4.780941 4.369556 31 C 5.530498 1.355880 4.054957 3.669173 3.336053 32 H 8.282692 6.174929 6.167537 4.913650 3.115106 33 H 6.210107 2.658159 5.889355 4.680818 2.125935 34 H 4.140269 4.753597 5.716967 0.972490 3.449371 35 H 2.844580 2.359426 6.089890 3.348576 4.011815 36 H 2.442512 7.132027 10.548224 6.048748 6.850916 37 H 4.410670 8.648158 11.383371 6.625732 7.509950 38 H 6.753322 10.704443 12.722724 8.012536 9.057645 39 H 7.106748 9.643728 9.790054 5.760546 7.680946 40 H 4.914954 7.284221 7.969033 3.583863 5.777696 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890166 43 H 7.268914 2.557516 4.499190 5.745015 5.021939 44 H 3.696887 2.323564 6.410415 3.345464 2.051494 45 H 3.624431 3.890422 6.706649 2.569674 2.057494 46 H 4.224064 4.805362 5.409996 2.566735 5.213228 47 H 3.538588 4.577028 6.401581 3.903020 5.931652 48 H 4.648409 3.725024 4.678875 3.271174 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687459 0.000000 9 N 9.805662 12.011539 7.606901 0.000000 10 C 1.318912 1.355953 6.150976 10.861374 0.000000 11 C 2.201429 1.318532 5.760409 11.720750 2.082834 12 C 2.440057 3.587216 3.289166 9.910677 3.467767 13 C 3.199089 4.419367 2.954257 9.961473 4.224329 14 C 4.643882 5.818385 2.463367 10.008399 5.715317 15 C 5.691612 6.888962 3.133179 10.287385 6.727066 16 C 4.971009 6.463240 1.301480 8.865700 6.188431 17 C 6.461712 8.097012 2.300805 7.744424 7.714482 18 C 5.739138 7.616697 1.376340 6.843815 7.043541 19 C 8.880919 11.094834 6.465147 1.159381 9.991059 20 C 6.218556 8.288062 2.455723 5.377841 7.513909 21 C 7.225869 9.252737 3.729501 4.819498 8.479096 22 C 7.968845 10.078028 4.867716 3.501293 9.177892 23 C 7.829000 10.035725 5.070848 2.586439 9.009758 24 C 6.910356 9.155446 4.228681 3.501696 8.107772 25 C 6.046782 8.245240 2.849258 4.820761 7.315578 26 C 3.623622 4.165872 4.410382 11.311541 4.260297 27 C 4.003161 4.542505 5.168118 11.526003 4.471490 28 C 4.966073 4.962064 6.510768 12.850475 5.126962 29 C 5.553789 5.069208 7.179010 13.910112 5.576089 30 C 5.283351 4.724768 6.658581 13.741117 5.402160 31 C 4.369169 4.260281 5.336466 12.503963 4.764659 32 H 2.094474 2.144663 6.881634 10.889337 1.077422 33 H 3.224400 2.146904 6.089158 12.468762 3.140440 34 H 3.495039 5.414598 1.963202 8.144247 4.741836 35 H 5.064012 5.867501 3.314919 10.914582 6.006626 36 H 7.349128 8.954182 3.340512 7.705569 8.580362 37 H 7.620770 9.509315 4.075694 5.620148 8.853988 38 H 8.837837 10.897246 5.825661 3.482906 10.014690 39 H 7.089089 9.347738 4.861877 3.484181 8.221083 40 H 5.505758 7.691320 2.492031 5.632210 6.768778 41 H 3.955924 4.916812 4.920311 10.751143 4.542632 42 H 6.465244 5.755111 8.247495 14.918037 6.342062 43 H 6.038590 5.194213 7.413560 14.630742 6.060907 44 H 3.283480 3.900037 3.763859 10.634516 4.106971 45 H 2.617357 4.195219 2.695291 8.931458 3.813700 46 H 5.622709 7.073832 2.924802 9.531970 6.710784 47 H 6.652382 7.841615 3.442799 10.485821 7.718587 48 H 5.881086 6.795665 4.132930 11.228225 6.762022 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438648 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866516 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054476 4.644394 4.772413 3.903911 4.683090 18 C 6.703019 4.263465 4.238713 3.656581 4.326136 19 C 10.730459 8.836447 8.881917 8.881633 9.192083 20 C 7.544268 5.242711 5.250235 4.912799 5.438256 21 C 8.530565 6.309408 6.508915 6.131031 6.725370 22 C 9.484764 7.380778 7.568025 7.321328 7.829554 23 C 9.563921 7.548932 7.585640 7.508451 7.869271 24 C 8.698767 6.687562 6.542288 6.558379 6.808765 25 C 7.652989 5.487373 5.288081 5.200205 5.508574 26 C 3.288771 2.527655 1.516856 2.516161 3.004353 27 C 4.020719 3.635618 2.525752 3.555135 3.568256 28 C 4.601399 4.770871 3.793463 4.696252 4.572377 29 C 4.613945 5.106093 4.334196 5.072473 5.081260 30 C 3.982183 4.384113 3.832061 4.406650 4.702470 31 C 3.266577 3.082083 2.546941 3.133899 3.707953 32 H 3.122998 4.453789 5.119506 6.636152 7.564206 33 H 1.077247 2.824506 3.701112 4.708870 5.897294 34 H 4.702438 2.635692 1.919558 2.480670 3.010673 35 H 4.635095 2.753792 2.157521 1.089632 2.153933 36 H 7.919293 5.584663 5.822179 4.936931 5.688752 37 H 8.706223 6.488277 6.815117 6.306688 7.009526 38 H 10.310780 8.253300 8.534850 8.253690 8.805579 39 H 9.002584 7.132243 6.871195 7.025577 7.144430 40 H 7.110960 4.981155 4.553611 4.566511 4.736972 41 H 4.528512 3.894212 2.722211 3.780572 3.654792 42 H 5.437330 6.153094 5.413544 6.115783 6.037549 43 H 4.438199 5.042317 4.676273 5.095196 5.453677 44 H 2.639868 1.086321 2.183123 2.664025 4.134657 45 H 3.272777 1.087361 2.157212 2.846148 4.212735 46 H 6.182654 4.174694 2.771824 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818002 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192042 5.723100 10.259296 6.735349 27 C 4.828302 7.188265 6.530934 10.535837 7.363983 28 C 6.071710 8.467162 7.875491 11.878817 8.740168 29 C 6.522819 8.911504 8.508111 12.900154 9.518451 30 C 5.828941 8.134680 7.910537 12.683256 9.047374 31 C 4.499866 6.781639 6.560178 11.427225 7.714896 32 H 7.058343 8.499299 7.730594 10.101930 8.036067 33 H 5.474577 7.183827 7.018320 11.441276 8.011389 34 H 2.471881 4.215831 3.205200 7.089145 3.804140 35 H 2.117586 4.259727 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848314 7.103289 6.269608 9.803090 6.921670 42 H 7.580028 9.971266 9.580129 13.922527 10.586923 43 H 6.474262 8.683997 8.601409 13.555847 9.809056 44 H 3.044840 4.662682 4.599785 9.536096 5.744277 45 H 2.631266 3.929353 3.454793 7.854792 4.314321 46 H 2.745178 4.782780 4.140792 8.473181 5.014638 47 H 2.699151 4.526661 4.395806 9.381777 5.560725 48 H 3.427843 5.713710 5.375098 10.150633 6.475168 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000453 7.886279 6.675580 27 C 8.707181 9.619724 9.370673 8.140696 7.048275 28 C 10.084155 11.001228 10.734284 9.485972 8.414383 29 C 10.820543 11.834389 11.695282 10.506548 9.357652 30 C 10.279451 11.387146 11.408393 10.317639 9.086635 31 C 8.923397 10.050457 10.127079 9.085943 7.826837 32 H 8.961919 9.525552 9.241059 8.344347 7.703730 33 H 8.978495 10.028916 10.215456 9.381294 8.253516 34 H 5.150175 6.028426 5.845083 4.704537 3.519388 35 H 6.802331 8.064112 8.377915 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287222 9.088080 8.706855 7.420458 6.425483 42 H 11.895124 12.900317 12.735456 11.527315 10.398114 43 H 10.990083 12.147998 12.254048 11.213277 9.952433 44 H 6.707671 7.877613 8.207164 7.446428 6.198570 45 H 5.309626 6.355460 6.568363 5.797438 4.631609 46 H 6.363189 7.338792 7.212695 6.061478 4.841785 47 H 6.749453 7.894702 8.044342 7.084313 5.783768 48 H 7.780923 8.868490 8.852804 7.736616 6.467071 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140980 5.140147 5.716589 6.264177 6.259574 33 H 3.391176 4.303480 4.732736 4.444616 3.555347 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235020 8.256934 9.529087 9.938328 9.113066 37 H 8.325887 9.154308 10.513622 11.135342 10.472023 38 H 10.034658 10.647005 12.029408 12.830490 12.335098 39 H 8.102680 8.174861 9.471869 10.586617 10.537741 40 H 5.847132 6.099551 7.447752 8.446307 8.271509 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175517 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360044 3.611982 4.716916 5.485404 5.324397 47 H 3.996064 4.611341 5.522886 5.913109 5.448197 48 H 2.664159 3.039033 3.795494 4.215035 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720961 0.000000 33 H 2.930118 4.152623 0.000000 34 H 4.416303 5.385344 5.244186 0.000000 35 H 2.803854 7.005392 4.399701 3.489748 0.000000 36 H 7.763245 9.346486 8.018289 5.252148 5.199634 37 H 9.097909 9.409819 9.050668 5.697516 6.828508 38 H 10.983878 10.346101 10.833164 7.058311 8.936544 39 H 9.378756 8.349668 9.753983 4.965079 8.038299 40 H 7.068461 7.169833 7.725716 2.692952 5.585119 41 H 3.358286 5.065748 5.002492 3.154100 4.414043 42 H 3.376724 6.948138 5.218345 6.904249 5.946839 43 H 2.129348 6.938567 3.783334 6.532513 4.530009 44 H 2.971426 5.153165 2.542296 3.533481 2.451457 45 H 4.131067 4.681262 3.705993 2.394668 3.255354 46 H 4.353228 7.438351 6.390423 2.554052 3.054014 47 H 4.500978 8.580175 6.691427 3.838811 2.508830 48 H 3.199622 7.596624 5.773566 3.653528 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466166 0.000000 41 H 8.176542 8.845168 10.139064 7.350628 5.424787 42 H 10.993525 12.213361 13.901186 11.568687 9.467836 43 H 9.609599 11.098052 13.062253 11.487157 9.183563 44 H 5.522789 6.718522 8.684815 7.984411 5.778443 45 H 4.826081 5.501522 7.205774 6.319731 4.273485 46 H 5.800391 6.802815 8.359019 6.286858 3.970148 47 H 5.429818 6.937261 8.818639 7.498659 5.131794 48 H 6.718288 8.072715 9.857301 7.990326 5.624774 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714967 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372014 6.437111 6.187960 4.651482 4.331312 47 H 4.720723 6.816596 6.074777 4.767093 4.906073 48 H 3.316142 5.104177 4.705438 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971606527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573100430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000018 0.000019 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3007 1630. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3142 1760. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000098 0.000005417 0.000002046 2 9 0.000002806 0.000004165 0.000001891 3 9 -0.000002518 -0.000002219 -0.000001198 4 8 -0.000001091 -0.000001247 -0.000000637 5 7 0.000004778 -0.000001144 -0.000000029 6 7 0.000004345 -0.000003488 -0.000000678 7 7 0.000007015 -0.000002845 -0.000000183 8 7 -0.000001429 0.000001244 0.000000263 9 7 -0.000003608 -0.000007199 -0.000003211 10 6 0.000005989 -0.000004685 -0.000000952 11 6 0.000006060 -0.000000801 0.000000682 12 6 0.000003017 0.000000493 0.000000608 13 6 0.000000295 0.000000641 0.000000260 14 6 -0.000001123 0.000003046 0.000001043 15 6 -0.000003835 0.000003302 0.000000749 16 6 -0.000000793 0.000002972 0.000001016 17 6 -0.000000352 0.000003756 0.000001357 18 6 -0.000001031 0.000001620 0.000000473 19 6 -0.000003034 -0.000005783 -0.000002540 20 6 -0.000001584 -0.000000301 -0.000000300 21 6 -0.000000918 -0.000000111 -0.000000181 22 6 -0.000001423 -0.000001897 -0.000000900 23 6 -0.000002646 -0.000003887 -0.000001851 24 6 -0.000003288 -0.000004088 -0.000001974 25 6 -0.000002842 -0.000002269 -0.000001252 26 6 0.000000210 0.000000876 0.000000356 27 6 -0.000001164 -0.000000750 -0.000000445 28 6 -0.000001221 -0.000000660 -0.000000282 29 6 -0.000000001 0.000001107 0.000000363 30 6 0.000001366 0.000002718 0.000001171 31 6 0.000001380 0.000002573 0.000001216 32 1 0.000006318 -0.000006372 -0.000001612 33 1 0.000006547 0.000000858 0.000001202 34 1 -0.000001248 -0.000001138 -0.000000564 35 1 -0.000000099 0.000004567 0.000001720 36 1 0.000000066 0.000004583 0.000001739 37 1 0.000000089 0.000001383 0.000000544 38 1 -0.000000841 -0.000001757 -0.000000753 39 1 -0.000004282 -0.000005617 -0.000002691 40 1 -0.000003374 -0.000002424 -0.000001363 41 1 -0.000002163 -0.000002105 -0.000001108 42 1 -0.000000098 0.000001125 0.000000403 43 1 0.000002383 0.000004059 0.000001848 44 1 0.000003840 0.000002244 0.000001340 45 1 0.000002975 0.000000100 0.000000442 46 1 -0.000004795 0.000001705 0.000000020 47 1 -0.000004754 0.000004833 0.000001196 48 1 -0.000004020 0.000003404 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007199 RMS 0.000002680 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 0.000000043 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= -1.32D-11 DEPred=-2.58D-11 R= 5.12D-01 Trust test= 5.12D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.62725916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47106 0.52894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 -0.00000 0.00000 -0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 -0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 -0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 0.00000 2.04059 A1 1.56205 0.00000 -0.00000 0.00000 -0.00000 1.56205 A2 1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 0.00000 -0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 0.00000 1.89598 A20 1.89853 0.00000 -0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 -0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 -0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 -0.00000 0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 0.00000 2.24828 A45 1.98931 -0.00000 -0.00000 0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 0.00000 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D116 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 -0.00000 -0.00000 -3.13688 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 0.000024 0.000004 NO Predicted change in Energy=-2.326386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102875 6.706423 2 9 0 -1.699277 11.030193 3.033316 3 9 0 2.320439 9.171561 -0.074985 4 8 0 1.177586 8.315605 4.491145 5 7 0 1.079833 11.286288 4.981160 6 7 0 2.364999 11.070284 5.328377 7 7 0 2.159982 13.023991 4.212446 8 7 0 -0.480229 7.326218 6.511740 9 7 0 3.576364 4.014595 12.029182 10 6 0 2.968594 12.139604 4.846966 11 6 0 0.978608 12.447411 4.314606 12 6 0 0.046884 10.313644 5.240528 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261717 7.089066 3.486859 16 6 0 -1.427504 7.895020 5.824001 17 6 0 -2.170443 7.374844 8.072033 18 6 0 -0.877059 7.027929 7.795430 19 6 0 2.820369 4.524949 11.313519 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208781 6.272141 10.078871 22 6 0 0.686820 5.661135 10.934427 23 6 0 1.889664 5.153228 10.432866 24 6 0 2.180753 5.263821 9.070537 25 6 0 1.275250 5.874565 8.223249 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172604 1.994432 28 6 0 1.316978 9.629085 0.693064 29 6 0 0.422669 10.534037 0.153055 30 6 0 -0.605853 11.000350 0.960014 31 6 0 -0.699049 10.542219 2.258824 32 1 0 4.029066 12.289103 4.964806 33 1 0 0.039476 12.822858 3.943754 34 1 0 0.993771 7.855470 5.327940 35 1 0 -2.085064 8.974371 4.124946 36 1 0 -2.727320 7.232088 8.981708 37 1 0 -1.126490 6.675054 10.482839 38 1 0 0.465396 5.580116 11.988533 39 1 0 3.109669 4.870370 8.684131 40 1 0 1.494076 5.954992 7.169066 41 1 0 1.937967 8.466341 2.381129 42 1 0 0.532957 10.865638 -0.868447 43 1 0 -1.330830 11.713251 0.596398 44 1 0 -0.907596 10.831382 5.208788 45 1 0 0.198768 9.920684 6.242959 46 1 0 -0.410916 6.452187 3.721434 47 1 0 -2.176940 6.517090 3.627397 48 1 0 -1.196976 7.386882 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382300 3.403400 5.619233 3.012413 0.000000 6 N 6.200843 4.667682 5.727431 3.114349 1.348655 7 N 7.487685 4.501051 5.766197 4.817850 2.185693 8 N 2.551119 5.225413 7.391480 2.794644 4.523121 9 N 9.328490 12.568875 13.216751 9.004156 10.429996 10 C 7.363546 5.129244 5.784028 4.237604 2.076915 11 C 6.297485 3.289572 5.639168 4.140360 1.342665 12 C 3.966719 2.904188 5.893054 2.414999 1.442322 13 C 3.993443 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753049 3.991195 5.464005 2.909155 5.033137 16 C 1.731274 4.206078 7.104553 2.956330 4.300909 17 C 1.711941 6.242775 9.474709 4.991702 5.951234 18 C 2.538429 6.274703 8.761426 4.098533 5.466550 19 C 8.171747 11.458934 12.310116 7.975751 9.425707 20 C 3.975516 7.546838 9.489560 4.772255 6.241995 21 C 4.688368 8.631366 10.858378 6.109046 7.265594 22 C 6.059778 9.846207 11.670431 6.985910 8.199890 23 C 6.749153 10.108044 11.258219 6.768436 8.245687 24 C 6.283958 9.206178 9.946382 5.593796 7.362414 25 C 4.971844 7.897070 8.990177 4.460585 6.311583 26 C 5.203822 2.363852 3.615359 2.349413 2.870369 27 C 6.352175 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740383 3.611749 2.347312 4.930554 4.930349 30 C 6.833074 2.344152 3.602621 4.780941 4.369544 31 C 5.530503 1.355880 4.054957 3.669173 3.336042 32 H 8.282725 6.174903 6.167493 4.913653 3.115106 33 H 6.210109 2.658159 5.889400 4.680840 2.125935 34 H 4.140276 4.753595 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132029 10.548228 6.048756 6.850937 37 H 4.410668 8.648162 11.383387 6.625750 7.509981 38 H 6.753320 10.704441 12.722741 8.012549 9.057661 39 H 7.106750 9.643708 9.790058 5.760532 7.680901 40 H 4.914957 7.284202 7.969032 3.583842 5.777651 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268918 2.557516 4.499190 5.745015 5.021925 44 H 3.696899 2.323567 6.410419 3.345464 2.051494 45 H 3.624462 3.890424 6.706645 2.569672 2.057495 46 H 4.224053 4.805363 5.409999 2.566733 5.213231 47 H 3.538568 4.577029 6.401583 3.903019 5.931652 48 H 4.648397 3.725026 4.678876 3.271171 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687457 0.000000 9 N 9.805659 12.011524 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861371 0.000000 11 C 2.201429 1.318532 5.760401 11.720726 2.082834 12 C 2.440057 3.587216 3.289154 9.910654 3.467768 13 C 3.199080 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691604 6.888964 3.133188 10.287405 6.727061 16 C 4.971019 6.463243 1.301480 8.865702 6.188438 17 C 6.461746 8.097027 2.300805 7.744424 7.714512 18 C 5.739157 7.616702 1.376340 6.843816 7.043558 19 C 8.880918 11.094822 6.465148 1.159381 9.991059 20 C 6.218570 8.288062 2.455724 5.377841 7.513922 21 C 7.225906 9.252754 3.729502 4.819497 8.479131 22 C 7.968875 10.078039 4.867717 3.501293 9.177921 23 C 7.829004 10.035716 5.070849 2.586439 9.009762 24 C 6.910334 9.155420 4.228682 3.501697 8.107751 25 C 6.046763 8.245216 2.849258 4.820761 7.315560 26 C 3.623599 4.165872 4.410381 11.311540 4.260279 27 C 4.003132 4.542512 5.168120 11.526010 4.471470 28 C 4.966038 4.962065 6.510771 12.850483 5.126933 29 C 5.553753 5.069199 7.179011 13.910116 5.576054 30 C 5.283318 4.724751 6.658580 13.741114 5.402126 31 C 4.369142 4.260269 5.336463 12.503957 4.764633 32 H 2.094474 2.144663 6.881641 10.889345 1.077422 33 H 3.224400 2.146904 6.089146 12.468730 3.140440 34 H 3.495040 5.414608 1.963203 8.144247 4.741842 35 H 5.064006 5.867495 3.314918 10.914581 6.006619 36 H 7.349169 8.954201 3.340512 7.705569 8.580399 37 H 7.620828 9.509349 4.075696 5.620147 8.854043 38 H 8.837880 10.897267 5.825663 3.482906 10.014733 39 H 7.089045 9.347695 4.861877 3.484182 8.221040 40 H 5.505712 7.691279 2.492031 5.632210 6.768735 41 H 3.955901 4.916826 4.920315 10.751154 4.542621 42 H 6.465206 5.755099 8.247496 14.918041 6.342024 43 H 6.038558 5.194190 7.413558 14.630735 6.060870 44 H 3.283482 3.900034 3.763841 10.634485 4.106971 45 H 2.617365 4.195218 2.695280 8.931429 3.813704 46 H 5.622704 7.073840 2.924815 9.531996 6.710784 47 H 6.652377 7.841615 3.442811 10.485846 7.718583 48 H 5.881071 6.795666 4.132938 11.228245 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438657 1.547836 0.000000 14 C 4.696114 2.528952 1.560260 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054482 4.644405 4.772418 3.903910 4.683084 18 C 6.703016 4.263463 4.238714 3.656582 4.326140 19 C 10.730437 8.836426 8.881913 8.881636 9.192102 20 C 7.544259 5.242700 5.250234 4.912801 5.438265 21 C 8.530569 6.309411 6.508921 6.131033 6.725375 22 C 9.484762 7.380774 7.568028 7.321331 7.829563 23 C 9.563903 7.548913 7.585637 7.508454 7.869288 24 C 8.698736 6.687531 6.542277 6.558381 6.808787 25 C 7.652960 5.487342 5.288070 5.200207 5.508595 26 C 3.288782 2.527655 1.516856 2.516161 3.004353 27 C 4.020738 3.635617 2.525752 3.555135 3.568257 28 C 4.601415 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701128 4.708874 5.897307 34 H 4.702446 2.635688 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919302 5.584677 5.822185 4.936931 5.688745 37 H 8.706242 6.488294 6.815129 6.306690 7.009524 38 H 10.310786 8.253303 8.534857 8.253692 8.805585 39 H 9.002540 7.132200 6.871178 7.025579 7.144458 40 H 7.110919 4.981111 4.553591 4.566514 4.737000 41 H 4.528534 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037552 43 H 4.438193 5.042315 4.676272 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846153 4.212739 46 H 6.182665 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192046 5.723101 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071711 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134682 7.910538 12.683252 9.047372 31 C 4.499866 6.781642 6.560178 11.427220 7.714893 32 H 7.058353 8.499336 7.730618 10.101941 8.036088 33 H 5.474573 7.183821 7.018308 11.441246 8.011370 34 H 2.471884 4.215839 3.205205 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718737 2.721929 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667712 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269614 9.803101 6.921678 42 H 7.580029 9.971268 9.580132 13.922532 10.586926 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044834 4.662683 4.599772 9.536067 5.744258 45 H 2.631274 3.929373 3.454794 7.854765 4.314310 46 H 2.745178 4.782776 4.140799 8.473205 5.014652 47 H 2.699151 4.526651 4.395810 9.381801 5.560737 48 H 3.427843 5.713705 5.375102 10.150652 6.475177 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015673 9.054211 9.000452 7.886273 6.675573 27 C 8.707191 9.619735 9.370679 8.140696 7.048274 28 C 10.084165 11.001238 10.734291 9.485974 8.414384 29 C 10.820550 11.834396 11.695285 10.506546 9.357650 30 C 10.279455 11.387148 11.408390 10.317632 9.086628 31 C 8.923400 10.050458 10.127074 9.085933 7.826827 32 H 8.961967 9.525594 9.241073 8.344332 7.703717 33 H 8.978485 10.028900 10.215429 9.381258 8.253484 34 H 5.150185 6.028435 5.845084 4.704530 3.519380 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287235 9.088094 8.706865 7.420462 6.425485 42 H 11.895132 12.900324 12.735460 11.527315 10.398113 43 H 10.990085 12.147998 12.254043 11.213268 9.952425 44 H 6.707662 7.877598 8.207137 7.446391 6.198535 45 H 5.309631 6.355456 6.568339 5.797399 4.631570 46 H 6.363197 7.338805 7.212717 6.061507 4.841812 47 H 6.749456 7.894711 8.044363 7.084344 5.783797 48 H 7.780928 8.868499 8.852821 7.736637 6.467090 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140956 5.140117 5.716546 6.264128 6.259530 33 H 3.391205 4.303518 4.732778 4.444653 3.555375 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113068 37 H 8.325898 9.154322 10.513635 11.135352 10.472032 38 H 10.034666 10.647018 12.029421 12.830499 12.335103 39 H 8.102668 8.174857 9.471867 10.586612 10.537730 40 H 5.847118 6.099543 7.447747 8.446300 8.271498 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451844 46 H 3.360045 3.611984 4.716919 5.485407 5.324400 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720928 0.000000 33 H 2.930141 4.152623 0.000000 34 H 4.416303 5.385350 5.244196 0.000000 35 H 2.803854 7.005384 4.399699 3.489750 0.000000 36 H 7.763248 9.346532 8.018282 5.252156 5.199633 37 H 9.097917 9.409888 9.050668 5.697532 6.828508 38 H 10.983881 10.346159 10.833153 7.058323 8.936544 39 H 9.378741 8.349627 9.753939 4.965065 8.038298 40 H 7.068446 7.169791 7.725677 2.692929 5.585119 41 H 3.358287 5.065727 5.002531 3.154102 4.414042 42 H 3.376724 6.948084 5.218383 6.904250 5.946839 43 H 2.129348 6.938521 3.783353 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353230 7.438347 6.390440 2.554057 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199624 7.596608 5.773585 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845185 10.139081 7.350627 5.424781 42 H 10.993527 12.213371 13.901196 11.568683 9.467830 43 H 9.609601 11.098058 13.062255 11.487144 9.183551 44 H 5.522793 6.718526 8.684806 7.984366 5.778399 45 H 4.826105 5.501545 7.205779 6.319679 4.273431 46 H 5.800384 6.802816 8.359029 6.286894 3.970185 47 H 5.429806 6.937253 8.818642 7.498698 5.131835 48 H 6.718281 8.072714 9.857307 7.990354 5.624800 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372015 6.437115 6.187963 4.651479 4.331313 47 H 4.720723 6.816599 6.074780 4.767090 4.906079 48 H 3.316141 5.104181 4.705442 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972711615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574205493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2726 373. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000068 0.000005419 0.000002059 2 9 0.000002791 0.000004142 0.000001939 3 9 -0.000002545 -0.000002211 -0.000001165 4 8 -0.000001007 -0.000001271 -0.000000615 5 7 0.000004471 -0.000001298 0.000000177 6 7 0.000004403 -0.000003513 -0.000000745 7 7 0.000007182 -0.000002951 -0.000000172 8 7 -0.000001416 0.000001167 0.000000307 9 7 -0.000003544 -0.000007249 -0.000003189 10 6 0.000005941 -0.000004426 -0.000000934 11 6 0.000006162 -0.000000854 0.000000474 12 6 0.000002990 0.000000555 0.000000604 13 6 0.000000273 0.000000805 0.000000354 14 6 -0.000001061 0.000003039 0.000000993 15 6 -0.000003837 0.000003256 0.000000723 16 6 -0.000000855 0.000003018 0.000001034 17 6 -0.000000236 0.000003794 0.000001404 18 6 -0.000001086 0.000001596 0.000000447 19 6 -0.000003178 -0.000005705 -0.000002616 20 6 -0.000001605 -0.000000278 -0.000000344 21 6 -0.000000869 -0.000000119 -0.000000161 22 6 -0.000001374 -0.000001894 -0.000000896 23 6 -0.000002635 -0.000003889 -0.000001798 24 6 -0.000003343 -0.000004091 -0.000001984 25 6 -0.000002836 -0.000002297 -0.000001234 26 6 0.000000150 0.000000875 0.000000371 27 6 -0.000001146 -0.000000759 -0.000000460 28 6 -0.000001261 -0.000000583 -0.000000431 29 6 0.000000016 0.000001059 0.000000428 30 6 0.000001389 0.000002679 0.000001195 31 6 0.000001434 0.000002562 0.000001137 32 1 0.000006276 -0.000006393 -0.000001583 33 1 0.000006537 0.000000874 0.000001179 34 1 -0.000001266 -0.000001129 -0.000000596 35 1 -0.000000102 0.000004574 0.000001715 36 1 0.000000072 0.000004574 0.000001732 37 1 0.000000087 0.000001415 0.000000547 38 1 -0.000000831 -0.000001739 -0.000000783 39 1 -0.000004286 -0.000005640 -0.000002697 40 1 -0.000003385 -0.000002443 -0.000001365 41 1 -0.000002140 -0.000002116 -0.000001072 42 1 -0.000000093 0.000001114 0.000000426 43 1 0.000002372 0.000004060 0.000001848 44 1 0.000003911 0.000002242 0.000001364 45 1 0.000002982 0.000000063 0.000000403 46 1 -0.000004807 0.000001720 0.000000016 47 1 -0.000004752 0.000004847 0.000001207 48 1 -0.000004010 0.000003397 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007249 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000017 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= -8.64D-12 DEPred=-2.33D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-6.20763953D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.029354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102892 6.706429 2 9 0 -1.699286 11.030184 3.033304 3 9 0 2.320449 9.171562 -0.074977 4 8 0 1.177587 8.315618 4.491153 5 7 0 1.079822 11.286297 4.981163 6 7 0 2.364983 11.070302 5.328406 7 7 0 2.159980 13.023993 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576362 4.014570 12.029168 10 6 0 2.968584 12.139617 4.846992 11 6 0 0.978606 12.447411 4.314592 12 6 0 0.046872 10.313653 5.240526 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261707 7.089063 3.486863 16 6 0 -1.427502 7.895023 5.824002 17 6 0 -2.170436 7.374861 8.072039 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820367 4.524929 11.313508 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208767 6.272159 10.078874 22 6 0 0.686833 5.661147 10.934427 23 6 0 1.889664 5.153215 10.432858 24 6 0 2.180741 5.263792 9.070525 25 6 0 1.275240 5.874542 8.223241 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221027 9.172607 1.994437 28 6 0 1.316983 9.629084 0.693067 29 6 0 0.422671 10.534028 0.153052 30 6 0 -0.605856 11.000339 0.960005 31 6 0 -0.699054 10.542213 2.258817 32 1 0 4.029053 12.289121 4.964849 33 1 0 0.039479 12.822850 3.943719 34 1 0 0.993771 7.855480 5.327946 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727309 7.232110 8.981718 37 1 0 -1.126465 6.675091 10.482847 38 1 0 0.465418 5.580141 11.988536 39 1 0 3.109648 4.870322 8.684114 40 1 0 1.494056 5.954956 7.169055 41 1 0 1.937975 8.466350 2.381139 42 1 0 0.532959 10.865625 -0.868452 43 1 0 -1.330836 11.713234 0.596385 44 1 0 -0.907608 10.831390 5.208776 45 1 0 0.198749 9.920696 6.242959 46 1 0 -0.410903 6.452189 3.721442 47 1 0 -2.176926 6.517082 3.627401 48 1 0 -1.196965 7.386876 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382284 3.403409 5.619236 3.012408 0.000000 6 N 6.200819 4.667696 5.727456 3.114351 1.348655 7 N 7.487672 4.501065 5.766192 4.817838 2.185693 8 N 2.551119 5.225417 7.391476 2.794644 4.523125 9 N 9.328490 12.568885 13.216740 9.004155 10.430009 10 C 7.363525 5.129261 5.784048 4.237600 2.076915 11 C 6.297476 3.289580 5.639153 4.140348 1.342665 12 C 3.966704 2.904189 5.893055 2.414998 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789368 2.437289 3.822758 15 C 3.753058 3.991194 5.464004 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242774 9.474706 4.991696 5.951221 18 C 2.538429 6.274706 8.761422 4.098530 5.466546 19 C 8.171747 11.458943 12.310106 7.975749 9.425719 20 C 3.975516 7.546843 9.489554 4.772253 6.241997 21 C 4.688369 8.631367 10.858368 6.109037 7.265583 22 C 6.059779 9.846211 11.670419 6.985902 8.199884 23 C 6.749153 10.108053 11.258209 6.768434 8.245696 24 C 6.283957 9.206190 9.946376 5.593801 7.362437 25 C 4.971843 7.897082 8.990174 4.460591 6.311604 26 C 5.203818 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613595 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603300 29 C 7.740382 3.611749 2.347312 4.930554 4.930357 30 C 6.833071 2.344152 3.602620 4.780941 4.369553 31 C 5.530500 1.355880 4.054957 3.669173 3.336050 32 H 8.282701 6.174922 6.167524 4.913651 3.115106 33 H 6.210107 2.658159 5.889368 4.680824 2.125935 34 H 4.140271 4.753597 5.716968 0.972490 3.449372 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132028 10.548225 6.048750 6.850921 37 H 4.410670 8.648158 11.383375 6.625736 7.509956 38 H 6.753321 10.704443 12.722727 8.012538 9.057648 39 H 7.106748 9.643724 9.790055 5.760542 7.680936 40 H 4.914954 7.284217 7.969033 3.583858 5.777686 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890163 43 H 7.268916 2.557516 4.499190 5.745015 5.021935 44 H 3.696890 2.323565 6.410416 3.345464 2.051494 45 H 3.624439 3.890423 6.706648 2.569674 2.057494 46 H 4.224061 4.805362 5.409997 2.566735 5.213229 47 H 3.538583 4.577028 6.401582 3.903020 5.931652 48 H 4.648406 3.725024 4.678876 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849091 6.687459 0.000000 9 N 9.805662 12.011536 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861374 0.000000 11 C 2.201429 1.318532 5.760407 11.720744 2.082834 12 C 2.440057 3.587216 3.289163 9.910671 3.467768 13 C 3.199086 4.419368 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691610 6.888963 3.133182 10.287390 6.727065 16 C 4.971012 6.463241 1.301480 8.865701 6.188433 17 C 6.461720 8.097015 2.300805 7.744424 7.714490 18 C 5.739143 7.616698 1.376340 6.843815 7.043545 19 C 8.880919 11.094831 6.465147 1.159381 9.991059 20 C 6.218560 8.288062 2.455723 5.377841 7.513912 21 C 7.225878 9.252740 3.729501 4.819497 8.479104 22 C 7.968852 10.078030 4.867716 3.501293 9.177898 23 C 7.829001 10.035723 5.070848 2.586439 9.009760 24 C 6.910352 9.155440 4.228681 3.501696 8.107768 25 C 6.046778 8.245235 2.849258 4.820761 7.315575 26 C 3.623616 4.165872 4.410382 11.311541 4.260292 27 C 4.003153 4.542507 5.168118 11.526005 4.471484 28 C 4.966064 4.962064 6.510769 12.850477 5.126954 29 C 5.553779 5.069206 7.179010 13.910113 5.576080 30 C 5.283342 4.724764 6.658581 13.741116 5.402151 31 C 4.369162 4.260278 5.336465 12.503962 4.764652 32 H 2.094474 2.144663 6.881636 10.889340 1.077422 33 H 3.224400 2.146904 6.089154 12.468754 3.140440 34 H 3.495039 5.414601 1.963202 8.144247 4.741838 35 H 5.064010 5.867499 3.314919 10.914582 6.006624 36 H 7.349139 8.954187 3.340512 7.705569 8.580371 37 H 7.620784 9.509322 4.075694 5.620148 8.854000 38 H 8.837847 10.897250 5.825662 3.482906 10.014700 39 H 7.089080 9.347729 4.861877 3.484181 8.221074 40 H 5.505748 7.691312 2.492031 5.632210 6.768770 41 H 3.955918 4.916816 4.920312 10.751145 4.542629 42 H 6.465234 5.755108 8.247495 14.918038 6.342052 43 H 6.038582 5.194207 7.413560 14.630740 6.060897 44 H 3.283481 3.900036 3.763855 10.634508 4.106971 45 H 2.617359 4.195219 2.695288 8.931451 3.813701 46 H 5.622708 7.073834 2.924806 9.531977 6.710784 47 H 6.652381 7.841615 3.442802 10.485827 7.718586 48 H 5.881082 6.795665 4.132933 11.228230 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054477 4.644397 4.772414 3.903911 4.683088 18 C 6.703018 4.263464 4.238713 3.656581 4.326137 19 C 10.730453 8.836442 8.881916 8.881634 9.192088 20 C 7.544266 5.242708 5.250235 4.912799 5.438258 21 C 8.530565 6.309408 6.508916 6.131031 6.725372 22 C 9.484763 7.380777 7.568025 7.321329 7.829557 23 C 9.563916 7.548927 7.585639 7.508452 7.869275 24 C 8.698760 6.687555 6.542285 6.558379 6.808770 25 C 7.652982 5.487366 5.288079 5.200206 5.508579 26 C 3.288774 2.527655 1.516856 2.516161 3.004353 27 C 4.020725 3.635618 2.525752 3.555135 3.568257 28 C 4.601404 4.770870 3.793463 4.696252 4.572378 29 C 4.613948 5.106093 4.334196 5.072473 5.081260 30 C 3.982184 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701117 4.708871 5.897297 34 H 4.702440 2.635691 1.919558 2.480671 3.010674 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919295 5.584667 5.822180 4.936931 5.688751 37 H 8.706226 6.488280 6.815119 6.306688 7.009526 38 H 10.310780 8.253300 8.534852 8.253690 8.805581 39 H 9.002575 7.132233 6.871191 7.025577 7.144437 40 H 7.110951 4.981145 4.553606 4.566512 4.736979 41 H 4.528518 3.894212 2.722211 3.780572 3.654792 42 H 5.437333 6.153094 5.413544 6.115784 6.037550 43 H 4.438198 5.042316 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182657 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828302 7.188266 6.530935 10.535838 7.363984 28 C 6.071711 8.467163 7.875492 11.878818 8.740169 29 C 6.522820 8.911504 8.508111 12.900155 9.518451 30 C 5.828942 8.134681 7.910538 12.683255 9.047373 31 C 4.499867 6.781640 6.560178 11.427224 7.714895 32 H 7.058345 8.499309 7.730600 10.101934 8.036072 33 H 5.474576 7.183825 7.018317 11.441268 8.011383 34 H 2.471882 4.215833 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803093 6.921672 42 H 7.580028 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683998 8.601409 13.555845 9.809056 44 H 3.044839 4.662682 4.599782 9.536089 5.744272 45 H 2.631268 3.929358 3.454793 7.854785 4.314318 46 H 2.745178 4.782779 4.140794 8.473187 5.014642 47 H 2.699151 4.526658 4.395807 9.381783 5.560728 48 H 3.427843 5.713709 5.375099 10.150638 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054207 9.000452 7.886278 6.675579 27 C 8.707183 9.619727 9.370674 8.140696 7.048275 28 C 10.084157 11.001230 10.734286 9.485972 8.414384 29 C 10.820545 11.834391 11.695282 10.506548 9.357651 30 C 10.279452 11.387146 11.408392 10.317637 9.086634 31 C 8.923398 10.050457 10.127077 9.085941 7.826835 32 H 8.961931 9.525562 9.241063 8.344345 7.703728 33 H 8.978491 10.028911 10.215449 9.381285 8.253508 34 H 5.150177 6.028428 5.845083 4.704535 3.519386 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088083 8.706858 7.420459 6.425484 42 H 11.895126 12.900318 12.735457 11.527315 10.398113 43 H 10.990083 12.147998 12.254047 11.213275 9.952432 44 H 6.707668 7.877609 8.207157 7.446419 6.198561 45 H 5.309627 6.355459 6.568357 5.797429 4.631600 46 H 6.363192 7.338796 7.212700 6.061485 4.841792 47 H 6.749454 7.894705 8.044348 7.084321 5.783775 48 H 7.780924 8.868493 8.852809 7.736621 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140974 5.140138 5.716577 6.264163 6.259562 33 H 3.391184 4.303490 4.732748 4.444627 3.555355 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256935 9.529088 9.938329 9.113066 37 H 8.325889 9.154311 10.513625 11.135344 10.472025 38 H 10.034660 10.647008 12.029411 12.830492 12.335099 39 H 8.102677 8.174860 9.471869 10.586616 10.537739 40 H 5.847129 6.099549 7.447751 8.446305 8.271506 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360044 3.611982 4.716917 5.485405 5.324397 47 H 3.996064 4.611342 5.522887 5.913110 5.448198 48 H 2.664159 3.039034 3.795495 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720952 0.000000 33 H 2.930125 4.152623 0.000000 34 H 4.416303 5.385346 5.244189 0.000000 35 H 2.803854 7.005390 4.399701 3.489749 0.000000 36 H 7.763246 9.346498 8.018286 5.252150 5.199634 37 H 9.097910 9.409835 9.050666 5.697519 6.828508 38 H 10.983878 10.346115 10.833159 7.058313 8.936544 39 H 9.378752 8.349660 9.753973 4.965076 8.038299 40 H 7.068458 7.169824 7.725708 2.692947 5.585119 41 H 3.358287 5.065742 5.002503 3.154101 4.414043 42 H 3.376724 6.948123 5.218356 6.904249 5.946840 43 H 2.129348 6.938555 3.783340 6.532513 4.530009 44 H 2.971427 5.153165 2.542294 3.533480 2.451456 45 H 4.131068 4.681263 3.705991 2.394666 3.255356 46 H 4.353228 7.438350 6.390428 2.554053 3.054014 47 H 4.500979 8.580174 6.691429 3.838813 2.508830 48 H 3.199622 7.596620 5.773571 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845172 10.139068 7.350628 5.424786 42 H 10.993526 12.213363 13.901188 11.568686 9.467835 43 H 9.609600 11.098053 13.062254 11.487154 9.183560 44 H 5.522790 6.718522 8.684812 7.984400 5.778433 45 H 4.826087 5.501526 7.205775 6.319719 4.273473 46 H 5.800389 6.802816 8.359022 6.286867 3.970157 47 H 5.429815 6.937259 8.818640 7.498669 5.131804 48 H 6.718286 8.072715 9.857303 7.990333 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478134 7.181695 6.118548 1.767180 0.000000 46 H 3.372015 6.437112 6.187960 4.651481 4.331312 47 H 4.720723 6.816597 6.074778 4.767092 4.906075 48 H 3.316142 5.104178 4.705439 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971768231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573262135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000006 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000083 0.000005403 0.000002056 2 9 0.000002788 0.000004164 0.000001934 3 9 -0.000002563 -0.000002204 -0.000001161 4 8 -0.000001033 -0.000001254 -0.000000636 5 7 0.000004722 -0.000001114 0.000000061 6 7 0.000004473 -0.000003548 -0.000000753 7 7 0.000006995 -0.000002901 -0.000000168 8 7 -0.000001411 0.000001237 0.000000243 9 7 -0.000003551 -0.000007234 -0.000003175 10 6 0.000005927 -0.000004653 -0.000000895 11 6 0.000006068 -0.000000744 0.000000534 12 6 0.000002950 0.000000504 0.000000603 13 6 0.000000284 0.000000658 0.000000339 14 6 -0.000001100 0.000003035 0.000001027 15 6 -0.000003825 0.000003285 0.000000749 16 6 -0.000000808 0.000002990 0.000001044 17 6 -0.000000360 0.000003789 0.000001378 18 6 -0.000001060 0.000001616 0.000000425 19 6 -0.000003302 -0.000005619 -0.000002758 20 6 -0.000001580 -0.000000303 -0.000000301 21 6 -0.000000912 -0.000000130 -0.000000112 22 6 -0.000001276 -0.000001959 -0.000000949 23 6 -0.000002538 -0.000003940 -0.000001785 24 6 -0.000003338 -0.000004093 -0.000001820 25 6 -0.000002758 -0.000002316 -0.000001236 26 6 0.000000253 0.000000833 0.000000370 27 6 -0.000001115 -0.000000772 -0.000000500 28 6 -0.000001216 -0.000000657 -0.000000330 29 6 0.000000021 0.000001075 0.000000396 30 6 0.000001387 0.000002724 0.000001123 31 6 0.000001325 0.000002629 0.000001187 32 1 0.000006319 -0.000006381 -0.000001605 33 1 0.000006559 0.000000861 0.000001216 34 1 -0.000001265 -0.000001125 -0.000000579 35 1 -0.000000107 0.000004584 0.000001711 36 1 0.000000062 0.000004573 0.000001747 37 1 0.000000072 0.000001388 0.000000539 38 1 -0.000000860 -0.000001750 -0.000000780 39 1 -0.000004307 -0.000005595 -0.000002699 40 1 -0.000003380 -0.000002416 -0.000001377 41 1 -0.000002176 -0.000002099 -0.000001091 42 1 -0.000000097 0.000001126 0.000000410 43 1 0.000002380 0.000004061 0.000001860 44 1 0.000003861 0.000002247 0.000001345 45 1 0.000002983 0.000000066 0.000000448 46 1 -0.000004802 0.000001715 0.000000017 47 1 -0.000004756 0.000004840 0.000001203 48 1 -0.000004015 0.000003405 0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007234 RMS 0.000002681 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 0.000000047 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 6.23D-11 DEPred=-4.03D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.17905503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 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-0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.571761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902454 8.102842 6.706410 2 9 0 -1.699260 11.030209 3.033338 3 9 0 2.320420 9.171557 -0.074999 4 8 0 1.177581 8.315579 4.491130 5 7 0 1.079853 11.286272 4.981153 6 7 0 2.365030 11.070252 5.328322 7 7 0 2.159987 13.023986 4.212443 8 7 0 -0.480229 7.326222 6.511742 9 7 0 3.576369 4.014642 12.029210 10 6 0 2.968615 12.139579 4.846914 11 6 0 0.978612 12.447412 4.314631 12 6 0 0.046907 10.313627 5.240533 13 6 0 0.063552 9.133594 4.239014 14 6 0 -1.257829 8.318818 4.395546 15 6 0 -1.261738 7.089073 3.486852 16 6 0 -1.427506 7.895015 5.824000 17 6 0 -2.170458 7.374811 8.072021 18 6 0 -0.877066 7.027918 7.795427 19 6 0 2.820372 4.524985 11.313540 20 6 0 0.069200 6.385526 8.712606 21 6 0 -0.208810 6.272103 10.078866 22 6 0 0.686794 5.661110 10.934428 23 6 0 1.889665 5.153251 10.432881 24 6 0 2.180777 5.263881 9.070560 25 6 0 1.275272 5.874612 8.223266 26 6 0 0.192239 9.629925 2.811446 27 6 0 1.221014 9.172596 1.994424 28 6 0 1.316968 9.629087 0.693058 29 6 0 0.422667 10.534053 0.153062 30 6 0 -0.605846 11.000371 0.960029 31 6 0 -0.699041 10.542231 2.258837 32 1 0 4.029093 12.289068 4.964720 33 1 0 0.039470 12.822874 3.943820 34 1 0 0.993770 7.855450 5.327929 35 1 0 -2.085062 8.974382 4.124954 36 1 0 -2.727340 7.232043 8.981691 37 1 0 -1.126540 6.674977 10.482823 38 1 0 0.465351 5.580061 11.988528 39 1 0 3.109714 4.870468 8.684165 40 1 0 1.494117 5.955067 7.169090 41 1 0 1.937953 8.466322 2.381111 42 1 0 0.532952 10.865660 -0.868438 43 1 0 -1.330817 11.713283 0.596423 44 1 0 -0.907572 10.831368 5.208809 45 1 0 0.198804 9.920662 6.242960 46 1 0 -0.410942 6.452184 3.721419 47 1 0 -2.176965 6.517105 3.627391 48 1 0 -1.196999 7.386895 2.441872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848568 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647517 4.215518 4.784173 0.000000 5 N 5.382333 3.403384 5.619226 3.012423 0.000000 6 N 6.200890 4.667655 5.727382 3.114345 1.348655 7 N 7.487713 4.501024 5.766204 4.817871 2.185693 8 N 2.551119 5.225404 7.391485 2.794644 4.523113 9 N 9.328490 12.568856 13.216771 9.004159 10.429970 10 C 7.363588 5.129212 5.783990 4.237612 2.076915 11 C 6.297505 3.289555 5.639195 4.140385 1.342665 12 C 3.966749 2.904187 5.893053 2.415001 1.442322 13 C 3.993456 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437287 3.822757 15 C 3.753030 3.991197 5.464007 2.909153 5.033136 16 C 1.731274 4.206077 7.104555 2.956332 4.300914 17 C 1.711941 6.242779 9.474714 4.991712 5.951261 18 C 2.538429 6.274698 8.761433 4.098539 5.466557 19 C 8.171747 11.458916 12.310135 7.975753 9.425684 20 C 3.975516 7.546829 9.489571 4.772261 6.241993 21 C 4.688367 8.631366 10.858398 6.109064 7.265618 22 C 6.059777 9.846202 11.670452 6.985926 8.199904 23 C 6.749154 10.108029 11.258236 6.768440 8.245670 24 C 6.283960 9.206154 9.946391 5.593786 7.362369 25 C 4.971847 7.897049 8.990183 4.460572 6.311541 26 C 5.203830 2.363852 3.615359 2.349413 2.870361 27 C 6.352179 3.613595 2.343332 2.640059 3.661708 28 C 7.502889 4.066654 1.343935 4.021204 4.603286 29 C 7.740387 3.611749 2.347312 4.930554 4.930334 30 C 6.833079 2.344152 3.602621 4.780941 4.369526 31 C 5.530511 1.355880 4.054957 3.669173 3.336026 32 H 8.282772 6.174867 6.167431 4.913656 3.115106 33 H 6.210114 2.658159 5.889461 4.680871 2.125936 34 H 4.140287 4.753594 5.716972 0.972490 3.449377 35 H 2.844578 2.359426 6.089889 3.348574 4.011807 36 H 2.442511 7.132035 10.548233 6.048768 6.850970 37 H 4.410666 8.648173 11.383412 6.625778 7.510032 38 H 6.753318 10.704442 12.722767 8.012571 9.057690 39 H 7.106752 9.643676 9.790062 5.760509 7.680832 40 H 4.914962 7.284172 7.969028 3.583808 5.777580 41 H 6.501528 4.497581 2.583818 2.247903 3.930480 42 H 8.764332 4.498189 2.587387 5.970213 5.890139 43 H 7.268924 2.557517 4.499190 5.745015 5.021905 44 H 3.696920 2.323571 6.410424 3.345464 2.051493 45 H 3.624508 3.890426 6.706640 2.569670 2.057497 46 H 4.224035 4.805365 5.410002 2.566730 5.213234 47 H 3.538538 4.577030 6.401584 3.903016 5.931651 48 H 4.648380 3.725028 4.678877 3.271168 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849097 6.687453 0.000000 9 N 9.805655 12.011505 7.606905 0.000000 10 C 1.318912 1.355953 6.150982 10.861368 0.000000 11 C 2.201430 1.318532 5.760391 11.720694 2.082834 12 C 2.440058 3.587216 3.289139 9.910622 3.467768 13 C 3.199068 4.419377 2.954249 9.961461 4.224320 14 C 4.643874 5.818384 2.463371 10.008408 5.715310 15 C 5.691594 6.888967 3.133203 10.287433 6.727054 16 C 4.971032 6.463247 1.301479 8.865703 6.188449 17 C 6.461797 8.097053 2.300805 7.744424 7.714557 18 C 5.739186 7.616712 1.376340 6.843816 7.043583 19 C 8.880917 11.094805 6.465150 1.159381 9.991059 20 C 6.218591 8.288064 2.455725 5.377842 7.513941 21 C 7.225964 9.252785 3.729505 4.819497 8.479187 22 C 7.968922 10.078061 4.867719 3.501292 9.177968 23 C 7.829009 10.035705 5.070851 2.586439 9.009768 24 C 6.910300 9.155379 4.228683 3.501697 8.107718 25 C 6.046731 8.245178 2.849258 4.820761 7.315530 26 C 3.623565 4.165871 4.410379 11.311538 4.260253 27 C 4.003092 4.542520 5.168123 11.526019 4.471442 28 C 4.965990 4.962065 6.510774 12.850494 5.126892 29 C 5.553702 5.069184 7.179012 13.910120 5.576004 30 C 5.283272 4.724727 6.658578 13.741109 5.402077 31 C 4.369105 4.260250 5.336459 12.503949 4.764595 32 H 2.094475 2.144663 6.881650 10.889357 1.077422 33 H 3.224400 2.146904 6.089129 12.468685 3.140440 34 H 3.495040 5.414622 1.963204 8.144248 4.741850 35 H 5.063998 5.867485 3.314917 10.914581 6.006608 36 H 7.349230 8.954233 3.340512 7.705568 8.580454 37 H 7.620918 9.509408 4.075699 5.620146 8.854131 38 H 8.837947 10.897307 5.825665 3.482905 10.014801 39 H 7.088975 9.347627 4.861877 3.484182 8.220972 40 H 5.505637 7.691213 2.492031 5.632210 6.768665 41 H 3.955868 4.916846 4.920320 10.751170 4.542605 42 H 6.465153 5.755082 8.247498 14.918048 6.341969 43 H 6.038513 5.194156 7.413555 14.630726 6.060818 44 H 3.283485 3.900030 3.763815 10.634441 4.106971 45 H 2.617375 4.195218 2.695264 8.931388 3.813711 46 H 5.622696 7.073850 2.924833 9.532033 6.710783 47 H 6.652370 7.841616 3.442828 10.485882 7.718578 48 H 5.881051 6.795666 4.132950 11.228275 6.761994 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438669 1.547836 0.000000 14 C 4.696116 2.528953 1.560259 0.000000 15 C 5.866530 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892060 2.503900 1.499627 2.477757 17 C 7.054495 4.644423 4.772427 3.903910 4.683075 18 C 6.703014 4.263460 4.238716 3.656583 4.326146 19 C 10.730408 8.836396 8.881906 8.881641 9.192128 20 C 7.544248 5.242687 5.250232 4.912803 5.438279 21 C 8.530581 6.309419 6.508931 6.131037 6.725381 22 C 9.484765 7.380773 7.568035 7.321335 7.829575 23 C 9.563879 7.548888 7.585632 7.508458 7.869312 24 C 8.698688 6.687484 6.542260 6.558385 6.808821 25 C 7.652917 5.487297 5.288052 5.200210 5.508626 26 C 3.288797 2.527654 1.516856 2.516161 3.004354 27 C 4.020763 3.635617 2.525752 3.555135 3.568258 28 C 4.601438 4.770868 3.793463 4.696253 4.572381 29 C 4.613966 5.106090 4.334196 5.072475 5.081265 30 C 3.982183 4.384110 3.832061 4.406652 4.702476 31 C 3.266577 3.082079 2.546941 3.133901 3.707957 32 H 3.122998 4.453790 5.119490 6.636142 7.564187 33 H 1.077247 2.824507 3.701149 4.708881 5.897324 34 H 4.702458 2.635682 1.919556 2.480675 3.010684 35 H 4.635085 2.753795 2.157521 1.089632 2.153933 36 H 7.919318 5.584699 5.822196 4.936929 5.688734 37 H 8.706278 6.488325 6.815151 6.306695 7.009520 38 H 10.310802 8.253312 8.534870 8.253697 8.805592 39 H 9.002472 7.132137 6.871152 7.025583 7.144499 40 H 7.110853 4.981044 4.553559 4.566516 4.737044 41 H 4.528566 3.894212 2.722211 3.780572 3.654791 42 H 5.437348 6.153090 5.413544 6.115785 6.037555 43 H 4.438184 5.042313 4.676272 5.095198 5.453683 44 H 2.639857 1.086321 2.183122 2.664017 4.134651 45 H 3.272769 1.087361 2.157214 2.846160 4.212744 46 H 6.182679 4.174695 2.771824 2.157773 1.088349 47 H 6.752667 4.686301 3.498573 2.163572 1.088366 48 H 5.818019 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015204 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763927 2.446765 2.417166 23 C 6.305765 5.195535 4.257386 1.427058 2.791404 24 C 5.521117 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479056 3.709261 1.398247 26 C 3.835227 6.192053 5.723104 10.259293 6.735351 27 C 4.828305 7.188275 6.530944 10.535852 7.363994 28 C 6.071713 8.467171 7.875500 11.878834 8.740180 29 C 6.522821 8.911510 8.508116 12.900162 9.518457 30 C 5.828942 8.134686 7.910538 12.683248 9.047371 31 C 4.499867 6.781646 6.560177 11.427212 7.714890 32 H 7.058366 8.499392 7.730653 10.101956 8.036119 33 H 5.474567 7.183816 7.018293 11.441204 8.011345 34 H 2.471888 4.215850 3.205212 7.089147 3.804149 35 H 2.117586 4.259725 4.326702 9.774261 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825320 2.718732 2.721930 4.570631 2.155747 38 H 6.851520 5.050509 4.634702 2.667381 3.396670 39 H 6.157500 5.875940 4.619400 2.667713 3.397195 40 H 3.756135 4.032378 2.676904 4.580454 2.144324 41 H 4.848318 7.103301 6.269622 9.803116 6.921689 42 H 7.580030 9.971272 9.580135 13.922538 10.586930 43 H 6.474262 8.684002 8.601407 13.555832 9.809050 44 H 3.044826 4.662687 4.599757 9.536025 5.744231 45 H 2.631285 3.929405 3.454797 7.854727 4.314295 46 H 2.745179 4.782768 4.140807 8.473240 5.014671 47 H 2.699150 4.526636 4.395815 9.381834 5.560753 48 H 3.427842 5.713697 5.375107 10.150679 6.475191 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015684 9.054220 9.000451 7.886262 6.675562 27 C 8.707207 9.619751 9.370687 8.140695 7.048271 28 C 10.084181 11.001255 10.734301 9.485975 8.414383 29 C 10.820562 11.834407 11.695289 10.506543 9.357645 30 C 10.279462 11.387153 11.408387 10.317621 9.086618 31 C 8.923406 10.050461 10.127068 9.085918 7.826813 32 H 8.962040 9.525660 9.241094 8.344306 7.703694 33 H 8.978475 10.028882 10.215392 9.381206 8.253436 34 H 5.150202 6.028448 5.845086 4.704520 3.519367 35 H 6.802330 8.064111 8.377913 7.511606 6.139754 36 H 2.910030 4.235248 5.267263 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287256 9.088115 8.706880 7.420466 6.425487 42 H 11.895144 12.900336 12.735466 11.527313 10.398110 43 H 10.990089 12.147999 12.254037 11.213255 9.952412 44 H 6.707654 7.877581 8.207099 7.446337 6.198483 45 H 5.309642 6.355453 6.568306 5.797340 4.631513 46 H 6.363208 7.338823 7.212748 6.061550 4.841853 47 H 6.749458 7.894721 8.044393 7.084390 5.783840 48 H 7.780934 8.868512 8.852845 7.736670 6.467120 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140922 5.140074 5.716486 6.264060 6.259468 33 H 3.391244 4.303571 4.732835 4.444704 3.555412 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235032 8.256946 9.529096 9.938335 9.113072 37 H 8.325918 9.154346 10.513657 11.135371 10.472047 38 H 10.034680 10.647039 12.029442 12.830515 12.335112 39 H 8.102649 8.174848 9.471863 10.586602 10.537712 40 H 5.847095 6.099529 7.447737 8.446287 8.271479 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196985 5.175525 5.236269 4.262831 45 H 3.443815 4.433349 5.668925 6.124804 5.451843 46 H 3.360046 3.611985 4.716922 5.485411 5.324403 47 H 3.996065 4.611343 5.522889 5.913114 5.448203 48 H 2.664160 3.039034 3.795498 4.215042 3.950004 31 32 33 34 35 31 C 0.000000 32 H 5.720882 0.000000 33 H 2.930171 4.152623 0.000000 34 H 4.416303 5.385357 5.244210 0.000000 35 H 2.803854 7.005372 4.399697 3.489751 0.000000 36 H 7.763254 9.346600 8.018277 5.252169 5.199631 37 H 9.097932 9.409996 9.050678 5.697558 6.828509 38 H 10.983889 10.346251 10.833145 7.058342 8.936543 39 H 9.378719 8.349560 9.753873 4.965044 8.038297 40 H 7.068423 7.169722 7.725616 2.692894 5.585118 41 H 3.358287 5.065696 5.002584 3.154105 4.414042 42 H 3.376724 6.948009 5.218433 6.904252 5.946839 43 H 2.129348 6.938456 3.783378 6.532513 4.530010 44 H 2.971435 5.153167 2.542278 3.533466 2.451453 45 H 4.131067 4.681277 3.705977 2.394651 3.255371 46 H 4.353232 7.438341 6.390463 2.554065 3.054014 47 H 4.500982 8.580161 6.691445 3.838823 2.508829 48 H 3.199627 7.596584 5.773610 3.653538 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264130 0.000000 38 H 4.686511 2.449510 0.000000 39 H 6.303710 4.943407 4.291269 0.000000 40 H 4.768322 4.285667 4.942264 2.466164 0.000000 41 H 8.176555 8.845212 10.139108 7.350624 5.424770 42 H 10.993531 12.213390 13.901212 11.568676 9.467821 43 H 9.609604 11.098070 13.062261 11.487124 9.183531 44 H 5.522801 6.718539 8.684798 7.984299 5.778333 45 H 4.826141 5.501586 7.205790 6.319600 4.273347 46 H 5.800374 6.802816 8.359041 6.286947 3.970241 47 H 5.429786 6.937238 8.818644 7.498757 5.131896 48 H 6.718270 8.072712 9.857316 7.990394 5.624839 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656859 6.245736 4.714978 0.000000 45 H 4.478127 7.181690 6.118546 1.767179 0.000000 46 H 3.372015 6.437119 6.187966 4.651476 4.331316 47 H 4.720722 6.816602 6.074784 4.767086 4.906086 48 H 3.316139 5.104184 4.705446 4.427652 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389281 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974081330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575575163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000017 -0.000022 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3446 3298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2404 1381. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 5 cycles NFock= 5 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 0.000000101 0.000005390 0.000002073 2 9 0.000002775 0.000004118 0.000001993 3 9 -0.000002599 -0.000002188 -0.000001130 4 8 -0.000000933 -0.000001241 -0.000000552 5 7 0.000004338 -0.000001221 0.000000375 6 7 0.000004416 -0.000003603 -0.000000893 7 7 0.000007059 -0.000002943 -0.000000164 8 7 -0.000001352 0.000001127 0.000000270 9 7 -0.000003558 -0.000007223 -0.000003241 10 6 0.000005935 -0.000004386 -0.000000831 11 6 0.000006305 -0.000000949 0.000000223 12 6 0.000003055 0.000000640 0.000000630 13 6 0.000000212 0.000000804 0.000000349 14 6 -0.000001010 0.000003085 0.000000994 15 6 -0.000003865 0.000003248 0.000000715 16 6 -0.000000987 0.000003064 0.000001041 17 6 -0.000000248 0.000003873 0.000001451 18 6 -0.000001099 0.000001545 0.000000422 19 6 -0.000003048 -0.000005837 -0.000002414 20 6 -0.000001617 -0.000000283 -0.000000305 21 6 -0.000000909 -0.000000090 -0.000000189 22 6 -0.000001518 -0.000001822 -0.000000851 23 6 -0.000002608 -0.000003880 -0.000001838 24 6 -0.000003360 -0.000004064 -0.000002150 25 6 -0.000002836 -0.000002296 -0.000001268 26 6 0.000000190 0.000000830 0.000000333 27 6 -0.000001176 -0.000000763 -0.000000430 28 6 -0.000001170 -0.000000628 -0.000000526 29 6 -0.000000009 0.000001065 0.000000457 30 6 0.000001338 0.000002699 0.000001230 31 6 0.000001450 0.000002567 0.000001076 32 1 0.000006290 -0.000006393 -0.000001557 33 1 0.000006576 0.000000888 0.000001193 34 1 -0.000001287 -0.000001127 -0.000000632 35 1 -0.000000077 0.000004566 0.000001704 36 1 0.000000087 0.000004553 0.000001738 37 1 0.000000114 0.000001424 0.000000537 38 1 -0.000000822 -0.000001744 -0.000000748 39 1 -0.000004262 -0.000005659 -0.000002693 40 1 -0.000003399 -0.000002450 -0.000001360 41 1 -0.000002145 -0.000002102 -0.000001049 42 1 -0.000000076 0.000001115 0.000000408 43 1 0.000002377 0.000004057 0.000001853 44 1 0.000003905 0.000002270 0.000001388 45 1 0.000002982 -0.000000002 0.000000386 46 1 -0.000004796 0.000001714 0.000000013 47 1 -0.000004745 0.000004863 0.000001217 48 1 -0.000003994 0.000003386 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007223 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000046 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= -5.91D-11 DEPred=-3.57D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.57851999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51607 0.48393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 0.00000 -0.00000 2.92499 R19 2.05285 0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61188 0.00000 -0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 0.00000 -0.00000 0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 -0.00000 0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 -0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 -0.00000 0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 0.00000 1.92738 A13 2.13889 0.00000 -0.00000 0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 0.00000 2.21683 A15 1.97149 -0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 -0.00000 0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 -0.00000 -0.00000 -0.00000 1.91379 A22 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 0.00000 -0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 -0.00000 0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 -0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 -0.00000 0.00000 1.94178 A28 1.91661 -0.00000 -0.00000 0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 -0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 -0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 -0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 -0.00000 0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 -0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 -0.00000 -0.00000 -0.00000 2.14660 A42 1.92941 -0.00000 -0.00000 0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 -0.00000 0.00000 2.10537 A44 2.24828 -0.00000 -0.00000 0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 0.00000 1.98931 A46 2.08560 -0.00000 -0.00000 0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 -0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 -0.00000 0.00000 2.11564 A49 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 0.00000 2.07557 A51 2.10835 0.00000 -0.00000 0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 -0.00000 0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 0.00000 2.07612 A54 2.08999 -0.00000 -0.00000 0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 -0.00000 0.00000 2.09994 A56 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 -0.00000 0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 0.00000 2.09436 A60 2.08984 -0.00000 -0.00000 0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A63 2.10825 0.00000 -0.00000 0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 -0.00000 0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 0.00000 2.09281 A66 2.10358 0.00000 -0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 0.00000 -0.00000 0.00000 2.13474 A68 2.04485 0.00000 -0.00000 0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 0.00000 2.08940 A70 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.332773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902445 8.102866 6.706419 2 9 0 -1.699273 11.030198 3.033322 3 9 0 2.320432 9.171558 -0.074989 4 8 0 1.177584 8.315598 4.491141 5 7 0 1.079839 11.286284 4.981158 6 7 0 2.365008 11.070276 5.328364 7 7 0 2.159986 13.023988 4.212443 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576366 4.014608 12.029190 10 6 0 2.968601 12.139596 4.846952 11 6 0 0.978612 12.447411 4.314610 12 6 0 0.046890 10.313640 5.240530 13 6 0 0.063549 9.133603 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261723 7.089069 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170448 7.374835 8.072030 18 6 0 -0.877061 7.027926 7.795430 19 6 0 2.820370 4.524959 11.313525 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208791 6.272127 10.078869 22 6 0 0.686811 5.661125 10.934427 23 6 0 1.889665 5.153234 10.432870 24 6 0 2.180762 5.263842 9.070544 25 6 0 1.275258 5.874582 8.223255 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221019 9.172601 1.994430 28 6 0 1.316974 9.629085 0.693062 29 6 0 0.422668 10.534040 0.153056 30 6 0 -0.605851 11.000356 0.960018 31 6 0 -0.699048 10.542223 2.258827 32 1 0 4.029075 12.289092 4.964784 33 1 0 0.039477 12.822862 3.943768 34 1 0 0.993770 7.855465 5.327937 35 1 0 -2.085063 8.974375 4.124949 36 1 0 -2.727326 7.232075 8.981704 37 1 0 -1.126507 6.675026 10.482834 38 1 0 0.465380 5.580094 11.988531 39 1 0 3.109685 4.870404 8.684142 40 1 0 1.494090 5.955019 7.169074 41 1 0 1.937963 8.466335 2.381125 42 1 0 0.532954 10.865643 -0.868445 43 1 0 -1.330827 11.713260 0.596405 44 1 0 -0.907589 10.831380 5.208793 45 1 0 0.198778 9.920679 6.242960 46 1 0 -0.410924 6.452187 3.721430 47 1 0 -2.176947 6.517095 3.627397 48 1 0 -1.196983 7.386886 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848561 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647510 4.215518 4.784174 0.000000 5 N 5.382310 3.403396 5.619231 3.012415 0.000000 6 N 6.200856 4.667676 5.727420 3.114348 1.348655 7 N 7.487695 4.501045 5.766197 4.817854 2.185693 8 N 2.551119 5.225411 7.391481 2.794644 4.523119 9 N 9.328490 12.568870 13.216756 9.004157 10.429989 10 C 7.363559 5.129237 5.784019 4.237606 2.076915 11 C 6.297493 3.289568 5.639173 4.140365 1.342665 12 C 3.966729 2.904188 5.893054 2.414999 1.442322 13 C 3.993447 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753043 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242777 9.474710 4.991705 5.951243 18 C 2.538429 6.274702 8.761428 4.098535 5.466552 19 C 8.171747 11.458929 12.310121 7.975751 9.425701 20 C 3.975516 7.546836 9.489563 4.772257 6.241995 21 C 4.688368 8.631368 10.858384 6.109052 7.265604 22 C 6.059778 9.846207 11.670437 6.985915 8.199896 23 C 6.749154 10.108040 11.258223 6.768437 8.245682 24 C 6.283958 9.206171 9.946383 5.593792 7.362399 25 C 4.971845 7.897064 8.990178 4.460580 6.311569 26 C 5.203825 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603293 29 C 7.740384 3.611749 2.347312 4.930554 4.930346 30 C 6.833076 2.344152 3.602621 4.780941 4.369540 31 C 5.530506 1.355880 4.054957 3.669173 3.336038 32 H 8.282738 6.174895 6.167479 4.913653 3.115106 33 H 6.210113 2.658159 5.889413 4.680847 2.125935 34 H 4.140279 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442511 7.132032 10.548229 6.048760 6.850948 37 H 4.410667 8.648168 11.383395 6.625760 7.510000 38 H 6.753319 10.704444 12.722749 8.012557 9.057673 39 H 7.106751 9.643697 9.790057 5.760524 7.680878 40 H 4.914959 7.284192 7.969029 3.583829 5.777626 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764330 4.498188 2.587387 5.970213 5.890151 43 H 7.268921 2.557516 4.499190 5.745015 5.021920 44 H 3.696907 2.323568 6.410420 3.345464 2.051494 45 H 3.624476 3.890424 6.706644 2.569672 2.057496 46 H 4.224047 4.805363 5.409999 2.566732 5.213231 47 H 3.538559 4.577029 6.401582 3.903018 5.931652 48 H 4.648392 3.725026 4.678876 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805656 12.011518 7.606903 0.000000 10 C 1.318912 1.355953 6.150979 10.861369 0.000000 11 C 2.201430 1.318532 5.760399 11.720717 2.082834 12 C 2.440057 3.587216 3.289150 9.910646 3.467768 13 C 3.199077 4.419372 2.954252 9.961466 4.224324 14 C 4.643878 5.818384 2.463369 10.008404 5.715313 15 C 5.691602 6.888964 3.133192 10.287413 6.727059 16 C 4.971022 6.463244 1.301480 8.865702 6.188441 17 C 6.461760 8.097036 2.300805 7.744424 7.714525 18 C 5.739165 7.616706 1.376340 6.843816 7.043565 19 C 8.880916 11.094816 6.465149 1.159381 9.991057 20 C 6.218575 8.288063 2.455724 5.377841 7.513926 21 C 7.225924 9.252766 3.729503 4.819497 8.479149 22 C 7.968889 10.078048 4.867718 3.501292 9.177935 23 C 7.829004 10.035713 5.070850 2.586439 9.009763 24 C 6.910321 9.155405 4.228682 3.501696 8.107738 25 C 6.046750 8.245202 2.849258 4.820761 7.315547 26 C 3.623591 4.165871 4.410381 11.311539 4.260273 27 C 4.003123 4.542512 5.168121 11.526012 4.471464 28 C 4.966027 4.962064 6.510772 12.850486 5.126924 29 C 5.553741 5.069195 7.179011 13.910117 5.576042 30 C 5.283308 4.724745 6.658580 13.741113 5.402115 31 C 4.369134 4.260264 5.336462 12.503955 4.764624 32 H 2.094474 2.144663 6.881642 10.889346 1.077422 33 H 3.224400 2.146904 6.089142 12.468719 3.140440 34 H 3.495039 5.414611 1.963203 8.144248 4.741844 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349186 8.954213 3.340512 7.705569 8.580415 37 H 7.620857 9.509372 4.075697 5.620147 8.854072 38 H 8.837901 10.897283 5.825664 3.482906 10.014755 39 H 7.089020 9.347670 4.861877 3.484182 8.221014 40 H 5.505684 7.691255 2.492031 5.632210 6.768709 41 H 3.955893 4.916830 4.920316 10.751158 4.542617 42 H 6.465194 5.755094 8.247496 14.918043 6.342011 43 H 6.038548 5.194181 7.413557 14.630733 6.060858 44 H 3.283483 3.900034 3.763835 10.634474 4.106971 45 H 2.617367 4.195219 2.695276 8.931418 3.813706 46 H 5.622702 7.073841 2.924820 9.532006 6.710783 47 H 6.652375 7.841615 3.442815 10.485856 7.718582 48 H 5.881066 6.795665 4.132942 11.228254 6.762006 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054488 4.644412 4.772421 3.903910 4.683081 18 C 6.703017 4.263463 4.238715 3.656582 4.326142 19 C 10.730430 8.836418 8.881911 8.881637 9.192109 20 C 7.544257 5.242698 5.250234 4.912801 5.438269 21 C 8.530577 6.309416 6.508925 6.131034 6.725376 22 C 9.484767 7.380776 7.568031 7.321332 7.829566 23 C 9.563897 7.548907 7.585635 7.508455 7.869294 24 C 8.698720 6.687517 6.542271 6.558382 6.808797 25 C 7.652946 5.487329 5.288064 5.200208 5.508604 26 C 3.288785 2.527655 1.516856 2.516161 3.004353 27 C 4.020743 3.635617 2.525752 3.555135 3.568257 28 C 4.601419 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106091 4.334196 5.072474 5.081262 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701132 4.708876 5.897310 34 H 4.702449 2.635687 1.919557 2.480673 3.010679 35 H 4.635089 2.753793 2.157521 1.089632 2.153933 36 H 7.919310 5.584685 5.822189 4.936930 5.688741 37 H 8.706258 6.488307 6.815138 6.306692 7.009522 38 H 10.310795 8.253309 8.534863 8.253694 8.805586 39 H 9.002517 7.132180 6.871169 7.025580 7.144470 40 H 7.110895 4.981089 4.553580 4.566514 4.737014 41 H 4.528541 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037552 43 H 4.438191 5.042315 4.676273 5.095198 5.453680 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182667 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709261 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828303 7.188271 6.530940 10.535845 7.363989 28 C 6.071712 8.467167 7.875496 11.878827 8.740175 29 C 6.522820 8.911508 8.508114 12.900158 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047373 31 C 4.499867 6.781643 6.560178 11.427218 7.714893 32 H 7.058356 8.499352 7.730627 10.101942 8.036095 33 H 5.474572 7.183823 7.018306 11.441235 8.011365 34 H 2.471885 4.215842 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667712 3.397195 40 H 3.756133 4.032374 2.676903 4.580454 2.144324 41 H 4.848317 7.103296 6.269616 9.803105 6.921681 42 H 7.580029 9.971269 9.580133 13.922533 10.586927 43 H 6.474262 8.684000 8.601408 13.555839 9.809053 44 H 3.044833 4.662686 4.599770 9.536056 5.744252 45 H 2.631277 3.929383 3.454796 7.854755 4.314307 46 H 2.745179 4.782773 4.140801 8.473215 5.014657 47 H 2.699150 4.526646 4.395811 9.381809 5.560741 48 H 3.427842 5.713703 5.375103 10.150659 6.475181 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015677 9.054215 9.000452 7.886269 6.675569 27 C 8.707196 9.619740 9.370681 8.140694 7.048272 28 C 10.084171 11.001244 10.734294 9.485973 8.414383 29 C 10.820555 11.834400 11.695286 10.506544 9.357647 30 C 10.279458 11.387151 11.408390 10.317628 9.086625 31 C 8.923403 10.050460 10.127072 9.085928 7.826823 32 H 8.961989 9.525613 9.241077 8.344319 7.703706 33 H 8.978487 10.028899 10.215420 9.381243 8.253469 34 H 5.150191 6.028439 5.845085 4.704526 3.519375 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287241 9.088100 8.706869 7.420462 6.425484 42 H 11.895136 12.900328 12.735462 11.527313 10.398111 43 H 10.990087 12.148000 12.254042 11.213264 9.952421 44 H 6.707663 7.877597 8.207128 7.446376 6.198520 45 H 5.309637 6.355458 6.568331 5.797381 4.631553 46 H 6.363199 7.338809 7.212725 6.061520 4.841824 47 H 6.749455 7.894712 8.044371 7.084358 5.783810 48 H 7.780929 8.868502 8.852828 7.736647 6.467099 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140948 5.140107 5.716532 6.264112 6.259516 33 H 3.391213 4.303529 4.732790 4.444664 3.555382 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235027 8.256941 9.529092 9.938332 9.113070 37 H 8.325906 9.154330 10.513643 11.135360 10.472038 38 H 10.034672 10.647026 12.029428 12.830505 12.335107 39 H 8.102661 8.174852 9.471864 10.586607 10.537723 40 H 5.847109 6.099537 7.447742 8.446294 8.271491 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236265 4.262827 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324400 47 H 3.996065 4.611342 5.522887 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720917 0.000000 33 H 2.930146 4.152623 0.000000 34 H 4.416303 5.385351 5.244199 0.000000 35 H 2.803854 7.005381 4.399699 3.489750 0.000000 36 H 7.763250 9.346551 8.018285 5.252160 5.199632 37 H 9.097924 9.409922 9.050678 5.697541 6.828509 38 H 10.983885 10.346187 10.833156 7.058330 8.936544 39 H 9.378733 8.349601 9.753917 4.965058 8.038298 40 H 7.068438 7.169764 7.725656 2.692917 5.585118 41 H 3.358287 5.065720 5.002542 3.154103 4.414042 42 H 3.376724 6.948067 5.218393 6.904250 5.946839 43 H 2.129348 6.938506 3.783357 6.532513 4.530010 44 H 2.971431 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705984 2.394658 3.255363 46 H 4.353230 7.438345 6.390445 2.554059 3.054014 47 H 4.500980 8.580167 6.691436 3.838818 2.508830 48 H 3.199624 7.596602 5.773590 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264137 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768317 4.285667 4.942264 2.466164 0.000000 41 H 8.176549 8.845194 10.139090 7.350625 5.424776 42 H 10.993529 12.213378 13.901202 11.568680 9.467826 43 H 9.609603 11.098064 13.062259 11.487137 9.183544 44 H 5.522798 6.718535 8.684808 7.984346 5.778379 45 H 4.826116 5.501561 7.205785 6.319655 4.273404 46 H 5.800381 6.802815 8.359031 6.286910 3.970202 47 H 5.429799 6.937246 8.818641 7.498716 5.131854 48 H 6.718277 8.072713 9.857309 7.990366 5.624812 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245732 4.714973 0.000000 45 H 4.478130 7.181693 6.118547 1.767180 0.000000 46 H 3.372014 6.437115 6.187963 4.651479 4.331314 47 H 4.720722 6.816599 6.074781 4.767089 4.906080 48 H 3.316140 5.104181 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972841172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574335036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000119 0.000005391 0.000002056 2 9 0.000002813 0.000004137 0.000001926 3 9 -0.000002531 -0.000002217 -0.000001192 4 8 -0.000001019 -0.000001241 -0.000000596 5 7 0.000004495 -0.000001105 0.000000115 6 7 0.000004393 -0.000003608 -0.000000764 7 7 0.000006963 -0.000002941 -0.000000126 8 7 -0.000001372 0.000001197 0.000000248 9 7 -0.000003524 -0.000007248 -0.000003165 10 6 0.000005996 -0.000004470 -0.000000956 11 6 0.000006237 -0.000000867 0.000000483 12 6 0.000003039 0.000000556 0.000000612 13 6 0.000000245 0.000000729 0.000000250 14 6 -0.000001061 0.000003078 0.000001022 15 6 -0.000003848 0.000003282 0.000000735 16 6 -0.000000921 0.000003034 0.000000998 17 6 -0.000000325 0.000003817 0.000001396 18 6 -0.000001078 0.000001580 0.000000477 19 6 -0.000003329 -0.000005615 -0.000002757 20 6 -0.000001608 -0.000000288 -0.000000297 21 6 -0.000000892 -0.000000130 -0.000000127 22 6 -0.000001289 -0.000001945 -0.000000944 23 6 -0.000002546 -0.000003938 -0.000001760 24 6 -0.000003342 -0.000004099 -0.000001844 25 6 -0.000002783 -0.000002307 -0.000001248 26 6 0.000000177 0.000000888 0.000000314 27 6 -0.000001218 -0.000000746 -0.000000379 28 6 -0.000001186 -0.000000660 -0.000000384 29 6 -0.000000030 0.000001113 0.000000393 30 6 0.000001327 0.000002709 0.000001257 31 6 0.000001460 0.000002530 0.000001155 32 1 0.000006309 -0.000006393 -0.000001585 33 1 0.000006584 0.000000862 0.000001222 34 1 -0.000001261 -0.000001141 -0.000000586 35 1 -0.000000082 0.000004555 0.000001720 36 1 0.000000075 0.000004563 0.000001742 37 1 0.000000083 0.000001403 0.000000537 38 1 -0.000000849 -0.000001745 -0.000000787 39 1 -0.000004299 -0.000005612 -0.000002703 40 1 -0.000003385 -0.000002425 -0.000001385 41 1 -0.000002151 -0.000002108 -0.000001086 42 1 -0.000000081 0.000001123 0.000000392 43 1 0.000002387 0.000004059 0.000001846 44 1 0.000003883 0.000002251 0.000001366 45 1 0.000002981 0.000000050 0.000000428 46 1 -0.000004797 0.000001707 0.000000015 47 1 -0.000004752 0.000004844 0.000001206 48 1 -0.000004007 0.000003393 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007248 RMS 0.000002681 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 0.000000029 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -3.64D-12 DEPred=-2.33D-11 R= 1.56D-01 Trust test= 1.56D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.31061108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.190129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902454 8.102843 6.706410 2 9 0 -1.699260 11.030209 3.033338 3 9 0 2.320418 9.171557 -0.075000 4 8 0 1.177582 8.315580 4.491131 5 7 0 1.079853 11.286272 4.981154 6 7 0 2.365029 11.070252 5.328326 7 7 0 2.159990 13.023984 4.212443 8 7 0 -0.480230 7.326222 6.511742 9 7 0 3.576369 4.014643 12.029209 10 6 0 2.968616 12.139578 4.846918 11 6 0 0.978615 12.447411 4.314628 12 6 0 0.046906 10.313628 5.240533 13 6 0 0.063552 9.133595 4.239013 14 6 0 -1.257829 8.318818 4.395545 15 6 0 -1.261737 7.089073 3.486852 16 6 0 -1.427507 7.895015 5.823999 17 6 0 -2.170458 7.374813 8.072021 18 6 0 -0.877065 7.027918 7.795427 19 6 0 2.820372 4.524985 11.313540 20 6 0 0.069200 6.385526 8.712606 21 6 0 -0.208810 6.272103 10.078865 22 6 0 0.686794 5.661109 10.934427 23 6 0 1.889665 5.153251 10.432880 24 6 0 2.180777 5.263882 9.070560 25 6 0 1.275272 5.874612 8.223266 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221013 9.172596 1.994423 28 6 0 1.316967 9.629087 0.693058 29 6 0 0.422665 10.534052 0.153061 30 6 0 -0.605847 11.000371 0.960029 31 6 0 -0.699042 10.542231 2.258836 32 1 0 4.029093 12.289068 4.964727 33 1 0 0.039474 12.822872 3.943815 34 1 0 0.993770 7.855451 5.327929 35 1 0 -2.085062 8.974382 4.124953 36 1 0 -2.727339 7.232045 8.981691 37 1 0 -1.126540 6.674976 10.482823 38 1 0 0.465350 5.580060 11.988527 39 1 0 3.109715 4.870469 8.684165 40 1 0 1.494117 5.955068 7.169089 41 1 0 1.937953 8.466323 2.381111 42 1 0 0.532950 10.865660 -0.868439 43 1 0 -1.330819 11.713282 0.596423 44 1 0 -0.907573 10.831370 5.208808 45 1 0 0.198803 9.920663 6.242960 46 1 0 -0.410941 6.452184 3.721420 47 1 0 -2.176964 6.517105 3.627392 48 1 0 -1.196997 7.386894 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848567 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647517 4.215518 4.784174 0.000000 5 N 5.382332 3.403385 5.619227 3.012421 0.000000 6 N 6.200888 4.667657 5.727388 3.114345 1.348655 7 N 7.487712 4.501027 5.766204 4.817869 2.185693 8 N 2.551119 5.225404 7.391485 2.794644 4.523113 9 N 9.328490 12.568856 13.216772 9.004158 10.429970 10 C 7.363586 5.129215 5.783994 4.237611 2.076915 11 C 6.297506 3.289557 5.639192 4.140382 1.342665 12 C 3.966748 2.904186 5.893053 2.415000 1.442322 13 C 3.993455 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437288 3.822757 15 C 3.753030 3.991197 5.464006 2.909153 5.033136 16 C 1.731274 4.206077 7.104554 2.956332 4.300914 17 C 1.711941 6.242778 9.474714 4.991712 5.951260 18 C 2.538429 6.274698 8.761433 4.098539 5.466557 19 C 8.171747 11.458916 12.310135 7.975753 9.425684 20 C 3.975516 7.546828 9.489571 4.772261 6.241992 21 C 4.688367 8.631366 10.858398 6.109064 7.265618 22 C 6.059777 9.846202 11.670452 6.985926 8.199903 23 C 6.749154 10.108029 11.258236 6.768440 8.245669 24 C 6.283960 9.206154 9.946391 5.593786 7.362368 25 C 4.971847 7.897048 8.990183 4.460572 6.311540 26 C 5.203830 2.363852 3.615359 2.349414 2.870362 27 C 6.352179 3.613594 2.343332 2.640059 3.661709 28 C 7.502888 4.066654 1.343935 4.021204 4.603287 29 C 7.740386 3.611749 2.347312 4.930554 4.930336 30 C 6.833079 2.344152 3.602621 4.780941 4.369528 31 C 5.530511 1.355880 4.054957 3.669173 3.336027 32 H 8.282770 6.174871 6.167438 4.913656 3.115106 33 H 6.210116 2.658159 5.889455 4.680868 2.125936 34 H 4.140287 4.753593 5.716972 0.972490 3.449376 35 H 2.844579 2.359426 6.089888 3.348574 4.011808 36 H 2.442511 7.132034 10.548233 6.048768 6.850969 37 H 4.410665 8.648173 11.383412 6.625778 7.510032 38 H 6.753318 10.704442 12.722767 8.012571 9.057690 39 H 7.106752 9.643676 9.790062 5.760509 7.680831 40 H 4.914962 7.284172 7.969028 3.583808 5.777579 41 H 6.501528 4.497581 2.583818 2.247903 3.930480 42 H 8.764331 4.498189 2.587387 5.970213 5.890141 43 H 7.268924 2.557517 4.499190 5.745015 5.021906 44 H 3.696920 2.323571 6.410424 3.345464 2.051493 45 H 3.624507 3.890426 6.706641 2.569670 2.057497 46 H 4.224036 4.805365 5.410002 2.566730 5.213233 47 H 3.538539 4.577030 6.401583 3.903017 5.931651 48 H 4.648381 3.725029 4.678876 3.271168 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849096 6.687453 0.000000 9 N 9.805652 12.011502 7.606904 0.000000 10 C 1.318912 1.355953 6.150981 10.861365 0.000000 11 C 2.201430 1.318532 5.760391 11.720693 2.082834 12 C 2.440058 3.587216 3.289139 9.910623 3.467768 13 C 3.199069 4.419376 2.954249 9.961461 4.224321 14 C 4.643874 5.818384 2.463371 10.008407 5.715311 15 C 5.691594 6.888967 3.133202 10.287432 6.727055 16 C 4.971031 6.463247 1.301480 8.865703 6.188449 17 C 6.461794 8.097052 2.300805 7.744424 7.714555 18 C 5.739184 7.616711 1.376340 6.843816 7.043581 19 C 8.880914 11.094803 6.465150 1.159381 9.991056 20 C 6.218589 8.288063 2.455725 5.377842 7.513938 21 C 7.225961 9.252784 3.729505 4.819497 8.479185 22 C 7.968919 10.078060 4.867719 3.501292 9.177965 23 C 7.829007 10.035704 5.070851 2.586439 9.009765 24 C 6.910297 9.155377 4.228683 3.501696 8.107715 25 C 6.046728 8.245177 2.849258 4.820761 7.315527 26 C 3.623569 4.165871 4.410380 11.311538 4.260256 27 C 4.003096 4.542519 5.168123 11.526019 4.471445 28 C 4.965995 4.962065 6.510774 12.850494 5.126897 29 C 5.553707 5.069186 7.179012 13.910120 5.576009 30 C 5.283277 4.724729 6.658578 13.741109 5.402082 31 C 4.369108 4.260251 5.336459 12.503949 4.764599 32 H 2.094475 2.144663 6.881648 10.889351 1.077422 33 H 3.224400 2.146904 6.089130 12.468686 3.140440 34 H 3.495039 5.414620 1.963204 8.144248 4.741849 35 H 5.063999 5.867486 3.314917 10.914581 6.006610 36 H 7.349227 8.954232 3.340512 7.705568 8.580451 37 H 7.620915 9.509408 4.075699 5.620146 8.854129 38 H 8.837945 10.897306 5.825665 3.482905 10.014798 39 H 7.088972 9.347625 4.861877 3.484182 8.220968 40 H 5.505635 7.691211 2.492030 5.632209 6.768663 41 H 3.955872 4.916844 4.920320 10.751170 4.542607 42 H 6.465158 5.755084 8.247498 14.918048 6.341975 43 H 6.038517 5.194159 7.413555 14.630726 6.060824 44 H 3.283485 3.900031 3.763817 10.634442 4.106971 45 H 2.617374 4.195218 2.695264 8.931389 3.813710 46 H 5.622696 7.073849 2.924831 9.532031 6.710783 47 H 6.652371 7.841616 3.442827 10.485881 7.718578 48 H 5.881052 6.795666 4.132949 11.228273 6.761996 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438667 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866530 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503900 1.499627 2.477757 17 C 7.054496 4.644423 4.772427 3.903910 4.683075 18 C 6.703015 4.263461 4.238716 3.656583 4.326145 19 C 10.730408 8.836397 8.881907 8.881640 9.192127 20 C 7.544249 5.242687 5.250233 4.912803 5.438279 21 C 8.530582 6.309420 6.508931 6.131037 6.725380 22 C 9.484766 7.380773 7.568035 7.321335 7.829574 23 C 9.563879 7.548888 7.585632 7.508458 7.869310 24 C 8.698688 6.687485 6.542260 6.558385 6.808820 25 C 7.652916 5.487298 5.288053 5.200210 5.508625 26 C 3.288795 2.527654 1.516856 2.516161 3.004354 27 C 4.020761 3.635617 2.525752 3.555135 3.568257 28 C 4.601435 4.770868 3.793463 4.696252 4.572381 29 C 4.613964 5.106090 4.334195 5.072474 5.081265 30 C 3.982183 4.384110 3.832060 4.406651 4.702475 31 C 3.266577 3.082080 2.546941 3.133900 3.707957 32 H 3.122998 4.453790 5.119491 6.636143 7.564188 33 H 1.077247 2.824507 3.701147 4.708880 5.897323 34 H 4.702457 2.635683 1.919556 2.480674 3.010683 35 H 4.635086 2.753795 2.157521 1.089632 2.153933 36 H 7.919319 5.584699 5.822195 4.936930 5.688734 37 H 8.706279 6.488325 6.815151 6.306695 7.009520 38 H 10.310803 8.253313 8.534870 8.253697 8.805591 39 H 9.002471 7.132137 6.871152 7.025582 7.144498 40 H 7.110851 4.981044 4.553559 4.566516 4.737043 41 H 4.528562 3.894212 2.722211 3.780572 3.654791 42 H 5.437347 6.153090 5.413544 6.115785 6.037555 43 H 4.438184 5.042313 4.676272 5.095198 5.453683 44 H 2.639858 1.086321 2.183123 2.664018 4.134652 45 H 3.272770 1.087361 2.157214 2.846159 4.212743 46 H 6.182677 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686301 3.498573 2.163572 1.088366 48 H 5.818018 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015204 2.496380 3.708475 1.398864 22 C 5.964652 4.392497 3.763926 2.446765 2.417166 23 C 6.305765 5.195535 4.257386 1.427058 2.791404 24 C 5.521117 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479056 3.709261 1.398247 26 C 3.835226 6.192052 5.723104 10.259293 6.735351 27 C 4.828305 7.188275 6.530944 10.535852 7.363994 28 C 6.071713 8.467170 7.875500 11.878835 8.740181 29 C 6.522821 8.911510 8.508116 12.900162 9.518457 30 C 5.828942 8.134686 7.910538 12.683248 9.047371 31 C 4.499867 6.781646 6.560177 11.427212 7.714890 32 H 7.058366 8.499389 7.730650 10.101950 8.036116 33 H 5.474568 7.183818 7.018294 11.441205 8.011347 34 H 2.471888 4.215850 3.205212 7.089148 3.804149 35 H 2.117586 4.259725 4.326703 9.774261 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825320 2.718732 2.721930 4.570631 2.155747 38 H 6.851520 5.050509 4.634701 2.667380 3.396670 39 H 6.157500 5.875940 4.619400 2.667713 3.397195 40 H 3.756135 4.032378 2.676904 4.580454 2.144324 41 H 4.848318 7.103301 6.269622 9.803116 6.921689 42 H 7.580030 9.971271 9.580135 13.922538 10.586930 43 H 6.474262 8.684001 8.601406 13.555832 9.809050 44 H 3.044827 4.662687 4.599758 9.536026 5.744233 45 H 2.631284 3.929404 3.454796 7.854727 4.314295 46 H 2.745179 4.782768 4.140806 8.473238 5.014670 47 H 2.699150 4.526636 4.395815 9.381833 5.560753 48 H 3.427842 5.713698 5.375106 10.150677 6.475190 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015684 9.054220 9.000451 7.886262 6.675562 27 C 8.707207 9.619751 9.370688 8.140695 7.048271 28 C 10.084181 11.001255 10.734301 9.485975 8.414383 29 C 10.820562 11.834407 11.695289 10.506543 9.357645 30 C 10.279462 11.387153 11.408387 10.317621 9.086618 31 C 8.923406 10.050461 10.127068 9.085918 7.826813 32 H 8.962036 9.525656 9.241089 8.344302 7.703690 33 H 8.978478 10.028885 10.215393 9.381207 8.253436 34 H 5.150203 6.028449 5.845087 4.704520 3.519367 35 H 6.802330 8.064111 8.377913 7.511606 6.139754 36 H 2.910029 4.235247 5.267263 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140145 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136547 1.079655 41 H 8.287256 9.088115 8.706880 7.420466 6.425487 42 H 11.895144 12.900336 12.735466 11.527314 10.398110 43 H 10.990089 12.147999 12.254037 11.213255 9.952412 44 H 6.707655 7.877583 8.207100 7.446338 6.198484 45 H 5.309643 6.355454 6.568307 5.797340 4.631514 46 H 6.363206 7.338821 7.212747 6.061548 4.841851 47 H 6.749457 7.894720 8.044392 7.084389 5.783839 48 H 7.780934 8.868511 8.852844 7.736668 6.467118 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140926 5.140079 5.716493 6.264067 6.259475 33 H 3.391240 4.303565 4.732829 4.444699 3.555408 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876509 4.949464 4.038496 36 H 7.235032 8.256945 9.529096 9.938335 9.113072 37 H 8.325919 9.154346 10.513658 11.135371 10.472047 38 H 10.034680 10.647040 12.029442 12.830515 12.335112 39 H 8.102649 8.174848 9.471863 10.586602 10.537712 40 H 5.847095 6.099528 7.447737 8.446287 8.271479 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896752 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196985 5.175525 5.236269 4.262831 45 H 3.443815 4.433349 5.668926 6.124804 5.451843 46 H 3.360047 3.611985 4.716922 5.485411 5.324403 47 H 3.996065 4.611342 5.522889 5.913114 5.448202 48 H 2.664160 3.039033 3.795497 4.215041 3.950004 31 32 33 34 35 31 C 0.000000 32 H 5.720887 0.000000 33 H 2.930167 4.152622 0.000000 34 H 4.416303 5.385356 5.244209 0.000000 35 H 2.803854 7.005373 4.399698 3.489751 0.000000 36 H 7.763253 9.346596 8.018280 5.252168 5.199631 37 H 9.097932 9.409992 9.050682 5.697558 6.828509 38 H 10.983889 10.346246 10.833148 7.058342 8.936544 39 H 9.378719 8.349556 9.753872 4.965044 8.038297 40 H 7.068423 7.169719 7.725615 2.692894 5.585118 41 H 3.358287 5.065700 5.002578 3.154105 4.414041 42 H 3.376724 6.948017 5.218427 6.904251 5.946838 43 H 2.129348 6.938463 3.783374 6.532513 4.530009 44 H 2.971434 5.153167 2.542280 3.533467 2.451454 45 H 4.131067 4.681276 3.705978 2.394651 3.255370 46 H 4.353233 7.438342 6.390461 2.554064 3.054014 47 H 4.500982 8.580161 6.691444 3.838822 2.508829 48 H 3.199627 7.596586 5.773608 3.653536 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264129 0.000000 38 H 4.686511 2.449510 0.000000 39 H 6.303710 4.943407 4.291269 0.000000 40 H 4.768322 4.285667 4.942264 2.466164 0.000000 41 H 8.176555 8.845212 10.139108 7.350624 5.424770 42 H 10.993531 12.213390 13.901212 11.568676 9.467820 43 H 9.609604 11.098070 13.062261 11.487123 9.183531 44 H 5.522801 6.718540 8.684800 7.984300 5.778333 45 H 4.826140 5.501587 7.205791 6.319600 4.273347 46 H 5.800374 6.802815 8.359040 6.286945 3.970239 47 H 5.429786 6.937237 8.818643 7.498756 5.131895 48 H 6.718270 8.072712 9.857315 7.990393 5.624838 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656859 6.245736 4.714977 0.000000 45 H 4.478127 7.181690 6.118546 1.767179 0.000000 46 H 3.372015 6.437119 6.187967 4.651476 4.331316 47 H 4.720721 6.816602 6.074783 4.767087 4.906085 48 H 3.316138 5.104184 4.705447 4.427653 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974164837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575658673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000008 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3459 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 865. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3124 456. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000109 0.000005404 0.000002055 2 9 0.000002775 0.000004131 0.000001966 3 9 -0.000002574 -0.000002198 -0.000001139 4 8 -0.000000977 -0.000001272 -0.000000573 5 7 0.000004436 -0.000001382 0.000000321 6 7 0.000004328 -0.000003479 -0.000000834 7 7 0.000007276 -0.000002878 -0.000000203 8 7 -0.000001410 0.000001156 0.000000255 9 7 -0.000003567 -0.000007234 -0.000003229 10 6 0.000005947 -0.000004444 -0.000000857 11 6 0.000006118 -0.000000990 0.000000382 12 6 0.000003044 0.000000647 0.000000610 13 6 0.000000248 0.000000878 0.000000383 14 6 -0.000001039 0.000003048 0.000001008 15 6 -0.000003847 0.000003233 0.000000709 16 6 -0.000000919 0.000003045 0.000001037 17 6 -0.000000218 0.000003835 0.000001442 18 6 -0.000001108 0.000001564 0.000000462 19 6 -0.000002981 -0.000005851 -0.000002398 20 6 -0.000001600 -0.000000279 -0.000000357 21 6 -0.000000879 -0.000000101 -0.000000174 22 6 -0.000001530 -0.000001816 -0.000000831 23 6 -0.000002684 -0.000003852 -0.000001840 24 6 -0.000003348 -0.000004066 -0.000002196 25 6 -0.000002860 -0.000002291 -0.000001250 26 6 0.000000148 0.000000846 0.000000372 27 6 -0.000001161 -0.000000753 -0.000000457 28 6 -0.000001246 -0.000000570 -0.000000510 29 6 0.000000028 0.000001036 0.000000450 30 6 0.000001371 0.000002682 0.000001204 31 6 0.000001473 0.000002540 0.000001118 32 1 0.000006275 -0.000006390 -0.000001569 33 1 0.000006519 0.000000907 0.000001152 34 1 -0.000001266 -0.000001118 -0.000000631 35 1 -0.000000088 0.000004562 0.000001711 36 1 0.000000078 0.000004563 0.000001735 37 1 0.000000102 0.000001427 0.000000544 38 1 -0.000000814 -0.000001741 -0.000000765 39 1 -0.000004264 -0.000005665 -0.000002690 40 1 -0.000003395 -0.000002455 -0.000001352 41 1 -0.000002133 -0.000002114 -0.000001058 42 1 -0.000000088 0.000001110 0.000000431 43 1 0.000002365 0.000004065 0.000001843 44 1 0.000003939 0.000002240 0.000001385 45 1 0.000002977 0.000000047 0.000000354 46 1 -0.000004812 0.000001723 0.000000012 47 1 -0.000004746 0.000004859 0.000001212 48 1 -0.000004003 0.000003391 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007276 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000049 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 5.37D-11 DEPred=-7.19D-12 R=-7.46D+00 Trust test=-7.46D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.12576930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.528483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102892 6.706430 2 9 0 -1.699288 11.030185 3.033303 3 9 0 2.320446 9.171559 -0.074978 4 8 0 1.177587 8.315621 4.491154 5 7 0 1.079823 11.286297 4.981164 6 7 0 2.364982 11.070302 5.328414 7 7 0 2.159987 13.023989 4.212445 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576364 4.014571 12.029166 10 6 0 2.968586 12.139615 4.846999 11 6 0 0.978611 12.447409 4.314587 12 6 0 0.046871 10.313655 5.240526 13 6 0 0.063545 9.133613 4.239017 14 6 0 -1.257824 8.318817 4.395546 15 6 0 -1.261707 7.089064 3.486863 16 6 0 -1.427503 7.895024 5.824003 17 6 0 -2.170436 7.374861 8.072040 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820369 4.524930 11.313507 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208769 6.272155 10.078873 22 6 0 0.686832 5.661143 10.934425 23 6 0 1.889665 5.153216 10.432857 24 6 0 2.180744 5.263797 9.070525 25 6 0 1.275242 5.874546 8.223241 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221025 9.172607 1.994436 28 6 0 1.316981 9.629082 0.693066 29 6 0 0.422669 10.534026 0.153050 30 6 0 -0.605858 11.000338 0.960004 31 6 0 -0.699055 10.542213 2.258817 32 1 0 4.029055 12.289118 4.964861 33 1 0 0.039486 12.822848 3.943709 34 1 0 0.993770 7.855482 5.327946 35 1 0 -2.085065 8.974366 4.124943 36 1 0 -2.727310 7.232110 8.981718 37 1 0 -1.126468 6.675083 10.482845 38 1 0 0.465415 5.580134 11.988534 39 1 0 3.109652 4.870330 8.684114 40 1 0 1.494059 5.954963 7.169056 41 1 0 1.937973 8.466350 2.381139 42 1 0 0.532957 10.865622 -0.868453 43 1 0 -1.330838 11.713233 0.596383 44 1 0 -0.907609 10.831393 5.208774 45 1 0 0.198746 9.920698 6.242959 46 1 0 -0.410903 6.452191 3.721443 47 1 0 -2.176926 6.517082 3.627402 48 1 0 -1.196965 7.386876 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848553 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382284 3.403412 5.619238 3.012405 0.000000 6 N 6.200817 4.667701 5.727464 3.114350 1.348655 7 N 7.487674 4.501070 5.766191 4.817833 2.185693 8 N 2.551119 5.225418 7.391475 2.794644 4.523124 9 N 9.328490 12.568885 13.216738 9.004154 10.430007 10 C 7.363525 5.129266 5.784055 4.237597 2.076915 11 C 6.297480 3.289583 5.639148 4.140343 1.342665 12 C 3.966705 2.904189 5.893056 2.414998 1.442322 13 C 3.993438 2.856275 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789367 2.437290 3.822759 15 C 3.753058 3.991194 5.464002 2.909157 5.033136 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242775 9.474706 4.991696 5.951221 18 C 2.538429 6.274706 8.761421 4.098530 5.466546 19 C 8.171747 11.458944 12.310104 7.975748 9.425717 20 C 3.975516 7.546844 9.489553 4.772252 6.241997 21 C 4.688369 8.631370 10.858368 6.109037 7.265585 22 C 6.059779 9.846213 11.670419 6.985903 8.199885 23 C 6.749153 10.108053 11.258208 6.768434 8.245695 24 C 6.283957 9.206189 9.946374 5.593800 7.362433 25 C 4.971843 7.897081 8.990172 4.460589 6.311600 26 C 5.203819 2.363852 3.615359 2.349413 2.870374 27 C 6.352172 3.613595 2.343332 2.640059 3.661716 28 C 7.502884 4.066654 1.343935 4.021204 4.603302 29 C 7.740382 3.611749 2.347312 4.930554 4.930360 30 C 6.833071 2.344152 3.602620 4.780941 4.369556 31 C 5.530500 1.355880 4.054957 3.669173 3.336052 32 H 8.282699 6.174928 6.167535 4.913649 3.115106 33 H 6.210113 2.658160 5.889357 4.680818 2.125935 34 H 4.140270 4.753596 5.716967 0.972490 3.449370 35 H 2.844580 2.359426 6.089889 3.348575 4.011815 36 H 2.442512 7.132029 10.548225 6.048750 6.850921 37 H 4.410670 8.648162 11.383376 6.625738 7.509961 38 H 6.753321 10.704445 12.722728 8.012539 9.057650 39 H 7.106748 9.643722 9.790052 5.760540 7.680930 40 H 4.914955 7.284215 7.969029 3.583855 5.777680 41 H 6.501522 4.497581 2.583819 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890166 43 H 7.268916 2.557516 4.499190 5.745015 5.021938 44 H 3.696893 2.323564 6.410415 3.345464 2.051494 45 H 3.624438 3.890422 6.706649 2.569674 2.057494 46 H 4.224061 4.805362 5.409995 2.566735 5.213228 47 H 3.538583 4.577028 6.401580 3.903020 5.931652 48 H 4.648406 3.725024 4.678873 3.271174 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849088 6.687458 0.000000 9 N 9.805655 12.011531 7.606902 0.000000 10 C 1.318912 1.355953 6.150973 10.861365 0.000000 11 C 2.201429 1.318532 5.760407 11.720742 2.082834 12 C 2.440057 3.587216 3.289164 9.910672 3.467767 13 C 3.199088 4.419367 2.954256 9.961471 4.224329 14 C 4.643882 5.818385 2.463368 10.008400 5.715317 15 C 5.691611 6.888961 3.133181 10.287389 6.727065 16 C 4.971010 6.463241 1.301480 8.865701 6.188431 17 C 6.461717 8.097017 2.300805 7.744424 7.714487 18 C 5.739139 7.616698 1.376340 6.843815 7.043542 19 C 8.880912 11.094827 6.465147 1.159381 9.991052 20 C 6.218555 8.288061 2.455724 5.377841 7.513908 21 C 7.225875 9.252742 3.729502 4.819498 8.479102 22 C 7.968849 10.078031 4.867716 3.501293 9.177895 23 C 7.828996 10.035719 5.070848 2.586439 9.009753 24 C 6.910343 9.155433 4.228681 3.501696 8.107758 25 C 6.046771 8.245228 2.849257 4.820761 7.315566 26 C 3.623621 4.165872 4.410382 11.311540 4.260296 27 C 4.003160 4.542505 5.168118 11.526004 4.471489 28 C 4.966072 4.962064 6.510768 12.850475 5.126961 29 C 5.553788 5.069208 7.179010 13.910112 5.576088 30 C 5.283350 4.724768 6.658581 13.741116 5.402159 31 C 4.369168 4.260281 5.336465 12.503961 4.764659 32 H 2.094474 2.144663 6.881632 10.889328 1.077422 33 H 3.224400 2.146904 6.089156 12.468755 3.140440 34 H 3.495037 5.414597 1.963201 8.144246 4.741835 35 H 5.064011 5.867501 3.314919 10.914582 6.006626 36 H 7.349135 8.954189 3.340512 7.705569 8.580369 37 H 7.620783 9.509327 4.075695 5.620148 8.854001 38 H 8.837845 10.897253 5.825662 3.482906 10.014698 39 H 7.089070 9.347719 4.861876 3.484181 8.221062 40 H 5.505738 7.691302 2.492031 5.632210 6.768758 41 H 3.955923 4.916812 4.920311 10.751143 4.542631 42 H 6.465243 5.755110 8.247494 14.918036 6.342061 43 H 6.038589 5.194212 7.413560 14.630740 6.060906 44 H 3.283480 3.900037 3.763858 10.634511 4.106971 45 H 2.617357 4.195219 2.695289 8.931452 3.813700 46 H 5.622708 7.073831 2.924805 9.531975 6.710783 47 H 6.652381 7.841615 3.442801 10.485826 7.718586 48 H 5.881084 6.795664 4.132932 11.228229 6.762020 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438648 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866516 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054480 4.644398 4.772414 3.903911 4.683088 18 C 6.703020 4.263466 4.238714 3.656581 4.326137 19 C 10.730452 8.836443 8.881916 8.881633 9.192087 20 C 7.544267 5.242710 5.250235 4.912799 5.438257 21 C 8.530570 6.309412 6.508917 6.131031 6.725370 22 C 9.484766 7.380780 7.568026 7.321329 7.829556 23 C 9.563916 7.548929 7.585639 7.508451 7.869274 24 C 8.698756 6.687554 6.542284 6.558379 6.808770 25 C 7.652979 5.487365 5.288078 5.200205 5.508578 26 C 3.288771 2.527655 1.516856 2.516160 3.004352 27 C 4.020720 3.635618 2.525752 3.555134 3.568255 28 C 4.601399 4.770871 3.793463 4.696251 4.572377 29 C 4.613946 5.106093 4.334196 5.072473 5.081259 30 C 3.982183 4.384113 3.832061 4.406650 4.702469 31 C 3.266578 3.082083 2.546941 3.133899 3.707953 32 H 3.122998 4.453789 5.119505 6.636151 7.564205 33 H 1.077247 2.824506 3.701113 4.708871 5.897295 34 H 4.702437 2.635692 1.919558 2.480670 3.010674 35 H 4.635095 2.753792 2.157521 1.089632 2.153933 36 H 7.919299 5.584668 5.822181 4.936931 5.688750 37 H 8.706234 6.488285 6.815122 6.306689 7.009524 38 H 10.310785 8.253304 8.534853 8.253691 8.805579 39 H 9.002567 7.132231 6.871189 7.025577 7.144436 40 H 7.110944 4.981142 4.553604 4.566511 4.736979 41 H 4.528512 3.894212 2.722211 3.780572 3.654791 42 H 5.437331 6.153094 5.413544 6.115783 6.037548 43 H 4.438199 5.042317 4.676273 5.095196 5.453677 44 H 2.639868 1.086321 2.183123 2.664025 4.134657 45 H 3.272777 1.087361 2.157212 2.846148 4.212735 46 H 6.182654 4.174695 2.771824 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818002 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828302 7.188266 6.530935 10.535837 7.363983 28 C 6.071710 8.467163 7.875492 11.878817 8.740169 29 C 6.522819 8.911504 8.508111 12.900154 9.518451 30 C 5.828941 8.134681 7.910538 12.683254 9.047373 31 C 4.499867 6.781640 6.560179 11.427224 7.714896 32 H 7.058343 8.499304 7.730595 10.101923 8.036065 33 H 5.474578 7.183831 7.018321 11.441270 8.011387 34 H 2.471881 4.215833 3.205200 7.089145 3.804140 35 H 2.117586 4.259728 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848314 7.103289 6.269608 9.803091 6.921671 42 H 7.580028 9.971267 9.580130 13.922527 10.586923 43 H 6.474262 8.683999 8.601409 13.555845 9.809056 44 H 3.044841 4.662686 4.599785 9.536092 5.744276 45 H 2.631267 3.929358 3.454794 7.854787 4.314320 46 H 2.745178 4.782778 4.140793 8.473186 5.014641 47 H 2.699150 4.526658 4.395806 9.381782 5.560727 48 H 3.427843 5.713709 5.375098 10.150637 6.475170 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015669 9.054208 9.000452 7.886276 6.675577 27 C 8.707183 9.619727 9.370674 8.140694 7.048273 28 C 10.084158 11.001230 10.734285 9.485970 8.414382 29 C 10.820546 11.834391 11.695282 10.506546 9.357650 30 C 10.279453 11.387147 11.408392 10.317636 9.086632 31 C 8.923399 10.050458 10.127078 9.085940 7.826833 32 H 8.961926 9.525556 9.241054 8.344332 7.703717 33 H 8.978499 10.028917 10.215452 9.381284 8.253507 34 H 5.150178 6.028428 5.845082 4.704534 3.519385 35 H 6.802332 8.064113 8.377914 7.511607 6.139755 36 H 2.910036 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088082 8.706856 7.420456 6.425481 42 H 11.895127 12.900319 12.735456 11.527313 10.398112 43 H 10.990085 12.148000 12.254047 11.213274 9.952431 44 H 6.707674 7.877614 8.207160 7.446420 6.198563 45 H 5.309630 6.355462 6.568359 5.797429 4.631599 46 H 6.363190 7.338794 7.212699 6.061485 4.841791 47 H 6.749452 7.894703 8.044347 7.084321 5.783775 48 H 7.780923 8.868491 8.852808 7.736620 6.467075 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140979 5.140145 5.716587 6.264175 6.259572 33 H 3.391177 4.303481 4.732738 4.444617 3.555349 34 H 3.181806 3.591483 4.973151 5.854938 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038496 36 H 7.235022 8.256935 9.529088 9.938329 9.113067 37 H 8.325891 9.154312 10.513626 11.135346 10.472028 38 H 10.034661 10.647009 12.029412 12.830493 12.335101 39 H 8.102675 8.174857 9.471866 10.586613 10.537736 40 H 5.847126 6.099546 7.447748 8.446302 8.271504 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360043 3.611981 4.716915 5.485403 5.324396 47 H 3.996064 4.611340 5.522885 5.913108 5.448197 48 H 2.664158 3.039032 3.795493 4.215034 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720960 0.000000 33 H 2.930119 4.152623 0.000000 34 H 4.416303 5.385342 5.244186 0.000000 35 H 2.803854 7.005392 4.399702 3.489748 0.000000 36 H 7.763247 9.346493 8.018294 5.252149 5.199634 37 H 9.097913 9.409833 9.050677 5.697520 6.828509 38 H 10.983880 10.346110 10.833168 7.058314 8.936545 39 H 9.378750 8.349645 9.753968 4.965074 8.038298 40 H 7.068455 7.169811 7.725702 2.692944 5.585118 41 H 3.358287 5.065747 5.002494 3.154100 4.414042 42 H 3.376724 6.948136 5.218347 6.904249 5.946839 43 H 2.129348 6.938566 3.783335 6.532513 4.530009 44 H 2.971426 5.153165 2.542296 3.533481 2.451458 45 H 4.131067 4.681262 3.705993 2.394667 3.255355 46 H 4.353228 7.438349 6.390424 2.554053 3.054014 47 H 4.500978 8.580174 6.691428 3.838812 2.508830 48 H 3.199621 7.596623 5.773567 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264146 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176542 8.845172 10.139068 7.350625 5.424782 42 H 10.993526 12.213365 13.901189 11.568683 9.467831 43 H 9.609601 11.098056 13.062256 11.487152 9.183558 44 H 5.522794 6.718529 8.684818 7.984400 5.778432 45 H 4.826087 5.501531 7.205779 6.319718 4.273470 46 H 5.800388 6.802814 8.359020 6.286867 3.970157 47 H 5.429814 6.937256 8.818638 7.498669 5.131805 48 H 6.718286 8.072714 9.857301 7.990333 5.624780 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245726 4.714967 0.000000 45 H 4.478135 7.181696 6.118548 1.767180 0.000000 46 H 3.372013 6.437111 6.187960 4.651482 4.331312 47 H 4.720721 6.816596 6.074777 4.767094 4.906074 48 H 3.316141 5.104177 4.705438 4.427654 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971650830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573144738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000019 0.000022 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2037 1027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3435. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1271 733. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000104 0.000005424 0.000002035 2 9 0.000002837 0.000004161 0.000001862 3 9 -0.000002469 -0.000002239 -0.000001238 4 8 -0.000001107 -0.000001245 -0.000000648 5 7 0.000004856 -0.000001036 -0.000000128 6 7 0.000004279 -0.000003503 -0.000000643 7 7 0.000006965 -0.000002845 -0.000000211 8 7 -0.000001448 0.000001257 0.000000233 9 7 -0.000003624 -0.000007195 -0.000003221 10 6 0.000006035 -0.000004702 -0.000000947 11 6 0.000005989 -0.000000861 0.000000763 12 6 0.000003018 0.000000490 0.000000590 13 6 0.000000296 0.000000658 0.000000211 14 6 -0.000001139 0.000003037 0.000001053 15 6 -0.000003826 0.000003312 0.000000757 16 6 -0.000000779 0.000002968 0.000000994 17 6 -0.000000372 0.000003749 0.000001348 18 6 -0.000001022 0.000001621 0.000000510 19 6 -0.000003074 -0.000005747 -0.000002592 20 6 -0.000001583 -0.000000300 -0.000000284 21 6 -0.000000898 -0.000000119 -0.000000178 22 6 -0.000001352 -0.000001922 -0.000000943 23 6 -0.000002662 -0.000003881 -0.000001860 24 6 -0.000003291 -0.000004106 -0.000001881 25 6 -0.000002829 -0.000002282 -0.000001233 26 6 0.000000204 0.000000910 0.000000320 27 6 -0.000001209 -0.000000734 -0.000000379 28 6 -0.000001222 -0.000000687 -0.000000214 29 6 -0.000000022 0.000001139 0.000000323 30 6 0.000001334 0.000002722 0.000001223 31 6 0.000001412 0.000002529 0.000001258 32 1 0.000006343 -0.000006362 -0.000001612 33 1 0.000006591 0.000000842 0.000001214 34 1 -0.000001238 -0.000001139 -0.000000553 35 1 -0.000000100 0.000004559 0.000001729 36 1 0.000000059 0.000004588 0.000001747 37 1 0.000000084 0.000001383 0.000000547 38 1 -0.000000844 -0.000001754 -0.000000755 39 1 -0.000004289 -0.000005617 -0.000002694 40 1 -0.000003368 -0.000002426 -0.000001376 41 1 -0.000002164 -0.000002100 -0.000001125 42 1 -0.000000098 0.000001131 0.000000383 43 1 0.000002385 0.000004057 0.000001844 44 1 0.000003850 0.000002225 0.000001334 45 1 0.000002972 0.000000105 0.000000459 46 1 -0.000004801 0.000001706 0.000000018 47 1 -0.000004758 0.000004826 0.000001193 48 1 -0.000004024 0.000003401 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007195 RMS 0.000002681 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 0.000000048 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= -1.18D-11 DEPred=-3.53D-11 R= 3.35D-01 Trust test= 3.35D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.80824764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51141 0.48859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 0.00000 2.05481 R21 2.94846 0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 -0.00000 0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 -0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 -0.00000 0.00000 -0.00000 1.56205 A2 1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 0.00000 -0.00000 2.21683 A15 1.97148 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 -0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 -0.00000 0.00000 1.90085 A25 1.93951 0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 -0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 0.00000 2.24828 A45 1.98931 -0.00000 -0.00000 0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 -0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A50 2.07557 -0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.407150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902444 8.102869 6.706420 2 9 0 -1.699274 11.030196 3.033320 3 9 0 2.320434 9.171559 -0.074988 4 8 0 1.177584 8.315601 4.491143 5 7 0 1.079837 11.286285 4.981159 6 7 0 2.365005 11.070278 5.328370 7 7 0 2.159986 13.023988 4.212446 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576366 4.014606 12.029187 10 6 0 2.968600 12.139597 4.846959 11 6 0 0.978612 12.447410 4.314609 12 6 0 0.046888 10.313641 5.240529 13 6 0 0.063548 9.133604 4.239015 14 6 0 -1.257826 8.318817 4.395545 15 6 0 -1.261721 7.089068 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170446 7.374838 8.072031 18 6 0 -0.877060 7.027927 7.795430 19 6 0 2.820370 4.524957 11.313523 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208787 6.272132 10.078869 22 6 0 0.686815 5.661129 10.934427 23 6 0 1.889665 5.153233 10.432868 24 6 0 2.180759 5.263835 9.070541 25 6 0 1.275255 5.874576 8.223252 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221020 9.172602 1.994430 28 6 0 1.316975 9.629085 0.693062 29 6 0 0.422668 10.534039 0.153056 30 6 0 -0.605852 11.000354 0.960016 31 6 0 -0.699049 10.542222 2.258826 32 1 0 4.029073 12.289094 4.964795 33 1 0 0.039478 12.822860 3.943763 34 1 0 0.993770 7.855467 5.327938 35 1 0 -2.085064 8.974373 4.124948 36 1 0 -2.727324 7.232079 8.981705 37 1 0 -1.126501 6.675036 10.482835 38 1 0 0.465386 5.580103 11.988531 39 1 0 3.109680 4.870392 8.684138 40 1 0 1.494085 5.955009 7.169071 41 1 0 1.937964 8.466337 2.381126 42 1 0 0.532955 10.865641 -0.868446 43 1 0 -1.330829 11.713257 0.596403 44 1 0 -0.907592 10.831381 5.208791 45 1 0 0.198774 9.920680 6.242959 46 1 0 -0.410922 6.452187 3.721432 47 1 0 -2.176945 6.517093 3.627396 48 1 0 -1.196980 7.386884 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848559 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647509 4.215518 4.784174 0.000000 5 N 5.382307 3.403398 5.619232 3.012413 0.000000 6 N 6.200851 4.667679 5.727425 3.114348 1.348655 7 N 7.487691 4.501048 5.766198 4.817852 2.185693 8 N 2.551119 5.225411 7.391480 2.794644 4.523119 9 N 9.328490 12.568871 13.216754 9.004156 10.429989 10 C 7.363554 5.129240 5.784024 4.237604 2.076915 11 C 6.297491 3.289570 5.639171 4.140363 1.342665 12 C 3.966725 2.904188 5.893054 2.414999 1.442322 13 C 3.993446 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753045 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956330 4.300910 17 C 1.711941 6.242776 9.474710 4.991704 5.951239 18 C 2.538429 6.274702 8.761427 4.098534 5.466551 19 C 8.171747 11.458930 12.310119 7.975751 9.425701 20 C 3.975516 7.546836 9.489562 4.772256 6.241994 21 C 4.688368 8.631367 10.858382 6.109049 7.265599 22 C 6.059778 9.846207 11.670434 6.985913 8.199892 23 C 6.749153 10.108041 11.258221 6.768436 8.245682 24 C 6.283958 9.206173 9.946383 5.593794 7.362403 25 C 4.971845 7.897066 8.990178 4.460581 6.311573 26 C 5.203824 2.363852 3.615359 2.349413 2.870368 27 C 6.352175 3.613594 2.343332 2.640059 3.661712 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740384 3.611749 2.347312 4.930554 4.930348 30 C 6.833075 2.344152 3.602621 4.780941 4.369542 31 C 5.530505 1.355880 4.054957 3.669173 3.336040 32 H 8.282733 6.174899 6.167486 4.913653 3.115106 33 H 6.210113 2.658160 5.889407 4.680844 2.125935 34 H 4.140278 4.753595 5.716970 0.972490 3.449373 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442512 7.132031 10.548229 6.048759 6.850943 37 H 4.410668 8.648165 11.383392 6.625756 7.509992 38 H 6.753320 10.704442 12.722746 8.012554 9.057667 39 H 7.106750 9.643701 9.790058 5.760526 7.680884 40 H 4.914958 7.284195 7.969030 3.583834 5.777634 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890153 43 H 7.268920 2.557516 4.499190 5.745015 5.021923 44 H 3.696905 2.323567 6.410420 3.345464 2.051494 45 H 3.624470 3.890424 6.706645 2.569672 2.057495 46 H 4.224049 4.805363 5.409999 2.566733 5.213231 47 H 3.538562 4.577029 6.401582 3.903018 5.931652 48 H 4.648394 3.725026 4.678876 3.271171 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687455 0.000000 9 N 9.805654 12.011517 7.606903 0.000000 10 C 1.318912 1.355953 6.150977 10.861366 0.000000 11 C 2.201429 1.318532 5.760399 11.720718 2.082834 12 C 2.440057 3.587216 3.289152 9.910648 3.467768 13 C 3.199078 4.419372 2.954253 9.961466 4.224325 14 C 4.643878 5.818385 2.463369 10.008403 5.715314 15 C 5.691603 6.888965 3.133191 10.287410 6.727060 16 C 4.971020 6.463244 1.301480 8.865702 6.188440 17 C 6.461754 8.097033 2.300805 7.744424 7.714520 18 C 5.739161 7.616703 1.376340 6.843816 7.043561 19 C 8.880914 11.094815 6.465149 1.159381 9.991054 20 C 6.218571 8.288061 2.455724 5.377841 7.513923 21 C 7.225915 9.252760 3.729503 4.819497 8.479140 22 C 7.968882 10.078043 4.867717 3.501293 9.177927 23 C 7.829001 10.035712 5.070849 2.586439 9.009759 24 C 6.910323 9.155408 4.228682 3.501696 8.107740 25 C 6.046752 8.245205 2.849258 4.820761 7.315549 26 C 3.623595 4.165872 4.410381 11.311539 4.260276 27 C 4.003128 4.542513 5.168120 11.526011 4.471467 28 C 4.966033 4.962065 6.510771 12.850484 5.126929 29 C 5.553747 5.069198 7.179011 13.910116 5.576048 30 C 5.283313 4.724749 6.658580 13.741112 5.402121 31 C 4.369138 4.260267 5.336462 12.503955 4.764629 32 H 2.094474 2.144663 6.881640 10.889341 1.077422 33 H 3.224400 2.146904 6.089143 12.468721 3.140440 34 H 3.495038 5.414609 1.963203 8.144247 4.741842 35 H 5.064005 5.867494 3.314918 10.914581 6.006618 36 H 7.349179 8.954208 3.340512 7.705569 8.580408 37 H 7.620844 9.509362 4.075697 5.620147 8.854059 38 H 8.837891 10.897275 5.825663 3.482906 10.014744 39 H 7.089026 9.347677 4.861877 3.484182 8.221021 40 H 5.505692 7.691262 2.492031 5.632210 6.768717 41 H 3.955897 4.916829 4.920315 10.751156 4.542619 42 H 6.465200 5.755098 8.247496 14.918042 6.342018 43 H 6.038553 5.194186 7.413557 14.630733 6.060865 44 H 3.283482 3.900034 3.763837 10.634477 4.106971 45 H 2.617366 4.195218 2.695277 8.931421 3.813705 46 H 5.622702 7.073841 2.924818 9.532002 6.710783 47 H 6.652376 7.841615 3.442814 10.485853 7.718582 48 H 5.881068 6.795666 4.132940 11.228251 6.762008 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438658 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054486 4.644409 4.772420 3.903910 4.683082 18 C 6.703016 4.263463 4.238715 3.656582 4.326141 19 C 10.730430 8.836420 8.881911 8.881637 9.192107 20 C 7.544257 5.242698 5.250234 4.912801 5.438268 21 C 8.530573 6.309414 6.508923 6.131034 6.725375 22 C 9.484763 7.380775 7.568030 7.321332 7.829565 23 C 9.563897 7.548909 7.585635 7.508455 7.869292 24 C 8.698724 6.687521 6.542273 6.558382 6.808794 25 C 7.652950 5.487333 5.288066 5.200208 5.508600 26 C 3.288784 2.527655 1.516856 2.516161 3.004353 27 C 4.020741 3.635618 2.525752 3.555135 3.568257 28 C 4.601418 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702473 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119498 6.636147 7.564197 33 H 1.077247 2.824507 3.701130 4.708876 5.897309 34 H 4.702447 2.635687 1.919557 2.480672 3.010678 35 H 4.635091 2.753794 2.157521 1.089632 2.153933 36 H 7.919307 5.584682 5.822188 4.936930 5.688743 37 H 8.706251 6.488301 6.815134 6.306692 7.009523 38 H 10.310790 8.253306 8.534860 8.253693 8.805585 39 H 9.002524 7.132187 6.871172 7.025580 7.144466 40 H 7.110902 4.981097 4.553584 4.566514 4.737009 41 H 4.528538 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037552 43 H 4.438193 5.042315 4.676272 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134655 45 H 3.272773 1.087361 2.157213 2.846153 4.212739 46 H 6.182666 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818010 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828303 7.188270 6.530939 10.535844 7.363988 28 C 6.071712 8.467167 7.875496 11.878826 8.740174 29 C 6.522820 8.911507 8.508113 12.900158 9.518453 30 C 5.828942 8.134683 7.910538 12.683251 9.047372 31 C 4.499867 6.781643 6.560178 11.427218 7.714893 32 H 7.058354 8.499345 7.730622 10.101937 8.036090 33 H 5.474573 7.183823 7.018307 11.441237 8.011366 34 H 2.471885 4.215841 3.205206 7.089146 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667712 3.397195 40 H 3.756133 4.032374 2.676902 4.580454 2.144324 41 H 4.848316 7.103295 6.269615 9.803103 6.921680 42 H 7.580029 9.971269 9.580132 13.922532 10.586926 43 H 6.474262 8.684000 8.601408 13.555839 9.809053 44 H 3.044834 4.662685 4.599771 9.536059 5.744254 45 H 2.631276 3.929379 3.454795 7.854757 4.314307 46 H 2.745178 4.782774 4.140800 8.473211 5.014655 47 H 2.699150 4.526648 4.395811 9.381807 5.560740 48 H 3.427842 5.713704 5.375102 10.150657 6.475180 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015675 9.054213 9.000451 7.886270 6.675570 27 C 8.707194 9.619738 9.370680 8.140695 7.048272 28 C 10.084169 11.001241 10.734293 9.485973 8.414383 29 C 10.820553 11.834398 11.695285 10.506545 9.357648 30 C 10.279456 11.387149 11.408389 10.317629 9.086626 31 C 8.923402 10.050459 10.127072 9.085930 7.826824 32 H 8.961978 9.525603 9.241072 8.344320 7.703707 33 H 8.978485 10.028899 10.215422 9.381247 8.253474 34 H 5.150189 6.028437 5.845084 4.704528 3.519376 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287239 9.088098 8.706868 7.420461 6.425485 42 H 11.895134 12.900326 12.735461 11.527314 10.398111 43 H 10.990086 12.147999 12.254042 11.213265 9.952422 44 H 6.707663 7.877597 8.207130 7.446381 6.198525 45 H 5.309634 6.355456 6.568333 5.797387 4.631559 46 H 6.363198 7.338807 7.212722 6.061515 4.841820 47 H 6.749456 7.894712 8.044369 7.084353 5.783806 48 H 7.780929 8.868501 8.852825 7.736643 6.467096 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140952 5.140112 5.716539 6.264121 6.259523 33 H 3.391210 4.303524 4.732785 4.444659 3.555380 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235027 8.256940 9.529092 9.938332 9.113069 37 H 8.325903 9.154327 10.513640 11.135357 10.472035 38 H 10.034669 10.647023 12.029426 12.830502 12.335105 39 H 8.102663 8.174854 9.471865 10.586609 10.537725 40 H 5.847112 6.099539 7.447744 8.446296 8.271493 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360045 3.611984 4.716919 5.485407 5.324400 47 H 3.996064 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795495 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720923 0.000000 33 H 2.930145 4.152623 0.000000 34 H 4.416303 5.385349 5.244198 0.000000 35 H 2.803854 7.005382 4.399700 3.489750 0.000000 36 H 7.763250 9.346543 8.018285 5.252158 5.199633 37 H 9.097921 9.409907 9.050674 5.697537 6.828508 38 H 10.983883 10.346173 10.833154 7.058327 8.936544 39 H 9.378736 8.349607 9.753924 4.965060 8.038298 40 H 7.068441 7.169772 7.725663 2.692921 5.585119 41 H 3.358287 5.065723 5.002537 3.154103 4.414042 42 H 3.376724 6.948076 5.218389 6.904250 5.946839 43 H 2.129348 6.938514 3.783356 6.532513 4.530009 44 H 2.971430 5.153166 2.542288 3.533474 2.451456 45 H 4.131067 4.681269 3.705985 2.394659 3.255362 46 H 4.353230 7.438346 6.390444 2.554058 3.054014 47 H 4.500980 8.580168 6.691436 3.838817 2.508829 48 H 3.199624 7.596605 5.773588 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264138 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768316 4.285667 4.942264 2.466165 0.000000 41 H 8.176549 8.845190 10.139086 7.350625 5.424778 42 H 10.993528 12.213376 13.901199 11.568681 9.467827 43 H 9.609602 11.098061 13.062257 11.487139 9.183546 44 H 5.522796 6.718531 8.684807 7.984353 5.778386 45 H 4.826112 5.501555 7.205782 6.319663 4.273413 46 H 5.800382 6.802815 8.359030 6.286904 3.970196 47 H 5.429801 6.937249 8.818642 7.498710 5.131847 48 H 6.718278 8.072713 9.857308 7.990361 5.624807 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372015 6.437115 6.187963 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767090 4.906079 48 H 3.316140 5.104181 4.705443 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972998075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574491951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 542 175. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 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 -0.000000006 0.000005451 0.000002091 2 9 0.000002749 0.000004154 0.000001959 3 9 -0.000002555 -0.000002204 -0.000001145 4 8 -0.000000976 -0.000001264 -0.000000640 5 7 0.000004325 -0.000001315 0.000000144 6 7 0.000004620 -0.000003565 -0.000000616 7 7 0.000007147 -0.000003168 -0.000000104 8 7 -0.000001409 0.000001101 0.000000440 9 7 -0.000003602 -0.000007217 -0.000003246 10 6 0.000005843 -0.000004236 -0.000001028 11 6 0.000006336 -0.000000623 0.000000361 12 6 0.000002961 0.000000453 0.000000610 13 6 0.000000280 0.000000738 0.000000391 14 6 -0.000001056 0.000003048 0.000000949 15 6 -0.000003843 0.000003259 0.000000718 16 6 -0.000000811 0.000002999 0.000001060 17 6 -0.000000160 0.000003770 0.000001399 18 6 -0.000001063 0.000001619 0.000000385 19 6 -0.000002893 -0.000005893 -0.000002346 20 6 -0.000001626 -0.000000268 -0.000000341 21 6 -0.000000874 -0.000000080 -0.000000280 22 6 -0.000001566 -0.000001798 -0.000000832 23 6 -0.000002722 -0.000003837 -0.000001879 24 6 -0.000003312 -0.000004080 -0.000002203 25 6 -0.000002944 -0.000002254 -0.000001233 26 6 0.000000136 0.000000881 0.000000423 27 6 -0.000001065 -0.000000785 -0.000000527 28 6 -0.000001284 -0.000000554 -0.000000452 29 6 0.000000014 0.000001049 0.000000456 30 6 0.000001424 0.000002665 0.000001150 31 6 0.000001397 0.000002626 0.000001072 32 1 0.000006236 -0.000006416 -0.000001563 33 1 0.000006520 0.000000842 0.000001170 34 1 -0.000001293 -0.000001136 -0.000000576 35 1 -0.000000121 0.000004594 0.000001708 36 1 0.000000078 0.000004591 0.000001709 37 1 0.000000118 0.000001413 0.000000558 38 1 -0.000000807 -0.000001743 -0.000000736 39 1 -0.000004255 -0.000005678 -0.000002686 40 1 -0.000003378 -0.000002467 -0.000001338 41 1 -0.000002133 -0.000002117 -0.000001059 42 1 -0.000000099 0.000001108 0.000000443 43 1 0.000002372 0.000004046 0.000001857 44 1 0.000003862 0.000002272 0.000001354 45 1 0.000002988 0.000000054 0.000000440 46 1 -0.000004792 0.000001715 0.000000025 47 1 -0.000004752 0.000004851 0.000001211 48 1 -0.000004010 0.000003404 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007217 RMS 0.000002682 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 0.000000061 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -6.37D-11 DEPred=-2.41D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.93698465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48049 0.51951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 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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=-1.806355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902438 8.102883 6.706426 2 9 0 -1.699281 11.030189 3.033310 3 9 0 2.320444 9.171562 -0.074981 4 8 0 1.177586 8.315610 4.491149 5 7 0 1.079828 11.286292 4.981161 6 7 0 2.364992 11.070292 5.328390 7 7 0 2.159981 13.023992 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576363 4.014584 12.029176 10 6 0 2.968589 12.139610 4.846977 11 6 0 0.978607 12.447411 4.314600 12 6 0 0.046879 10.313647 5.240527 13 6 0 0.063547 9.133607 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261713 7.089065 3.486860 16 6 0 -1.427503 7.895021 5.824002 17 6 0 -2.170440 7.374852 8.072036 18 6 0 -0.877057 7.027932 7.795431 19 6 0 2.820368 4.524940 11.313514 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208775 6.272150 10.078872 22 6 0 0.686826 5.661141 10.934427 23 6 0 1.889665 5.153222 10.432862 24 6 0 2.180748 5.263808 9.070532 25 6 0 1.275246 5.874554 8.223245 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221024 9.172605 1.994434 28 6 0 1.316981 9.629085 0.693065 29 6 0 0.422671 10.534033 0.153054 30 6 0 -0.605854 11.000345 0.960010 31 6 0 -0.699051 10.542216 2.258821 32 1 0 4.029060 12.289111 4.964825 33 1 0 0.039476 12.822855 3.943740 34 1 0 0.993770 7.855474 5.327942 35 1 0 -2.085064 8.974368 4.124945 36 1 0 -2.727315 7.232099 8.981713 37 1 0 -1.126478 6.675072 10.482842 38 1 0 0.465406 5.580128 11.988535 39 1 0 3.109659 4.870347 8.684123 40 1 0 1.494066 5.954975 7.169061 41 1 0 1.937971 8.466345 2.381134 42 1 0 0.532959 10.865633 -0.868449 43 1 0 -1.330832 11.713244 0.596392 44 1 0 -0.907602 10.831385 5.208783 45 1 0 0.198760 9.920689 6.242959 46 1 0 -0.410911 6.452188 3.721438 47 1 0 -2.176934 6.517086 3.627399 48 1 0 -1.196971 7.386879 2.441879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848555 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647505 4.215518 4.784174 0.000000 5 N 5.382292 3.403404 5.619234 3.012411 0.000000 6 N 6.200832 4.667689 5.727441 3.114350 1.348655 7 N 7.487678 4.501057 5.766195 4.817845 2.185693 8 N 2.551119 5.225415 7.391478 2.794644 4.523122 9 N 9.328490 12.568879 13.216746 9.004155 10.430001 10 C 7.363536 5.129251 5.784037 4.237603 2.076915 11 C 6.297481 3.289576 5.639162 4.140355 1.342665 12 C 3.966712 2.904189 5.893054 2.414999 1.442322 13 C 3.993441 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753053 3.991194 5.464005 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300908 17 C 1.711941 6.242774 9.474708 4.991699 5.951227 18 C 2.538429 6.274704 8.761424 4.098531 5.466548 19 C 8.171747 11.458938 12.310111 7.975750 9.425712 20 C 3.975516 7.546840 9.489557 4.772254 6.241996 21 C 4.688369 8.631367 10.858374 6.109041 7.265588 22 C 6.059778 9.846209 11.670425 6.985906 8.199887 23 C 6.749153 10.108048 11.258214 6.768435 8.245691 24 C 6.283957 9.206184 9.946379 5.593798 7.362424 25 C 4.971844 7.897076 8.990176 4.460587 6.311593 26 C 5.203821 2.363852 3.615359 2.349414 2.870371 27 C 6.352174 3.613595 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603297 29 C 7.740383 3.611749 2.347312 4.930554 4.930352 30 C 6.833073 2.344152 3.602621 4.780941 4.369548 31 C 5.530502 1.355880 4.054957 3.669173 3.336045 32 H 8.282714 6.174911 6.167506 4.913653 3.115106 33 H 6.210107 2.658159 5.889386 4.680834 2.125935 34 H 4.140273 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011813 36 H 2.442512 7.132029 10.548227 6.048753 6.850929 37 H 4.410669 8.648160 11.383381 6.625743 7.509969 38 H 6.753321 10.704442 12.722734 8.012544 9.057654 39 H 7.106749 9.643715 9.790057 5.760536 7.680917 40 H 4.914956 7.284209 7.969032 3.583849 5.777667 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890158 43 H 7.268917 2.557516 4.499190 5.745016 5.021929 44 H 3.696894 2.323566 6.410417 3.345464 2.051494 45 H 3.624451 3.890424 6.706646 2.569673 2.057495 46 H 4.224056 4.805363 5.409999 2.566734 5.213230 47 H 3.538575 4.577028 6.401583 3.903019 5.931652 48 H 4.648401 3.725025 4.678876 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687458 0.000000 9 N 9.805660 12.011529 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861372 0.000000 11 C 2.201430 1.318531 5.760404 11.720734 2.082834 12 C 2.440057 3.587216 3.289158 9.910661 3.467768 13 C 3.199083 4.419370 2.954255 9.961469 4.224327 14 C 4.643880 5.818385 2.463368 10.008402 5.715316 15 C 5.691607 6.888964 3.133185 10.287398 6.727063 16 C 4.971016 6.463242 1.301480 8.865701 6.188436 17 C 6.461734 8.097021 2.300805 7.744424 7.714502 18 C 5.739151 7.616700 1.376340 6.843816 7.043552 19 C 8.880918 11.094826 6.465148 1.159381 9.991059 20 C 6.218566 8.288062 2.455724 5.377841 7.513918 21 C 7.225893 9.252747 3.729502 4.819497 8.479119 22 C 7.968865 10.078035 4.867716 3.501293 9.177910 23 C 7.829003 10.035719 5.070849 2.586439 9.009761 24 C 6.910342 9.155429 4.228682 3.501697 8.107759 25 C 6.046770 8.245225 2.849258 4.820761 7.315567 26 C 3.623606 4.165872 4.410381 11.311540 4.260285 27 C 4.003141 4.542510 5.168119 11.526007 4.471476 28 C 4.966049 4.962065 6.510770 12.850480 5.126942 29 C 5.553764 5.069202 7.179011 13.910114 5.576065 30 C 5.283328 4.724757 6.658581 13.741115 5.402137 31 C 4.369151 4.260273 5.336464 12.503959 4.764641 32 H 2.094474 2.144663 6.881639 10.889343 1.077422 33 H 3.224400 2.146904 6.089149 12.468740 3.140440 34 H 3.495040 5.414606 1.963202 8.144247 4.741841 35 H 5.064008 5.867497 3.314919 10.914582 6.006621 36 H 7.349155 8.954194 3.340512 7.705569 8.580386 37 H 7.620807 9.509336 4.075695 5.620148 8.854023 38 H 8.837865 10.897258 5.825662 3.482906 10.014717 39 H 7.089061 9.347711 4.861877 3.484181 8.221056 40 H 5.505729 7.691295 2.492031 5.632210 6.768752 41 H 3.955908 4.916822 4.920313 10.751150 4.542624 42 H 6.465218 5.755103 8.247496 14.918039 6.342035 43 H 6.038568 5.194197 7.413559 14.630737 6.060882 44 H 3.283482 3.900035 3.763847 10.634495 4.106971 45 H 2.617362 4.195219 2.695283 8.931438 3.813703 46 H 5.622706 7.073838 2.924810 9.531987 6.710785 47 H 6.652379 7.841615 3.442807 10.485839 7.718585 48 H 5.881076 6.795666 4.132936 11.228239 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438654 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866521 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054479 4.644401 4.772416 3.903910 4.683086 18 C 6.703017 4.263463 4.238714 3.656582 4.326139 19 C 10.730444 8.836433 8.881914 8.881635 9.192096 20 C 7.544262 5.242703 5.250234 4.912800 5.438262 21 C 8.530567 6.309409 6.508918 6.131032 6.725374 22 C 9.484762 7.380775 7.568026 7.321330 7.829561 23 C 9.563909 7.548919 7.585638 7.508453 7.869282 24 C 8.698746 6.687541 6.542280 6.558380 6.808780 25 C 7.652970 5.487353 5.288074 5.200207 5.508588 26 C 3.288779 2.527655 1.516856 2.516161 3.004353 27 C 4.020733 3.635618 2.525752 3.555135 3.568258 28 C 4.601410 4.770870 3.793463 4.696253 4.572379 29 C 4.613952 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119502 6.636149 7.564201 33 H 1.077247 2.824506 3.701123 4.708873 5.897303 34 H 4.702444 2.635690 1.919557 2.480671 3.010676 35 H 4.635092 2.753793 2.157522 1.089632 2.153933 36 H 7.919298 5.584672 5.822183 4.936931 5.688748 37 H 8.706233 6.488287 6.815124 6.306689 7.009525 38 H 10.310782 8.253301 8.534855 8.253691 8.805583 39 H 9.002556 7.132215 6.871183 7.025578 7.144448 40 H 7.110934 4.981126 4.553598 4.566513 4.736991 41 H 4.528528 3.894212 2.722211 3.780573 3.654792 42 H 5.437336 6.153093 5.413544 6.115784 6.037551 43 H 4.438196 5.042316 4.676273 5.095197 5.453679 44 H 2.639865 1.086321 2.183123 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212738 46 H 6.182662 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818007 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192045 5.723101 10.259295 6.735349 27 C 4.828303 7.188268 6.530937 10.535841 7.363986 28 C 6.071711 8.467165 7.875494 11.878821 8.740171 29 C 6.522820 8.911505 8.508112 12.900156 9.518452 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781641 6.560178 11.427222 7.714894 32 H 7.058350 8.499324 7.730610 10.101938 8.036081 33 H 5.474574 7.183822 7.018311 11.441255 8.011375 34 H 2.471883 4.215836 3.205202 7.089146 3.804142 35 H 2.117586 4.259727 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580455 2.144324 41 H 4.848316 7.103292 6.269612 9.803097 6.921675 42 H 7.580029 9.971268 9.580131 13.922530 10.586924 43 H 6.474262 8.683999 8.601408 13.555843 9.809055 44 H 3.044836 4.662682 4.599776 9.536076 5.744264 45 H 2.631271 3.929366 3.454793 7.854773 4.314313 46 H 2.745178 4.782777 4.140797 8.473197 5.014647 47 H 2.699151 4.526655 4.395809 9.381793 5.560733 48 H 3.427843 5.713707 5.375100 10.150646 6.475174 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000452 7.886275 6.675576 27 C 8.707187 9.619731 9.370677 8.140696 7.048274 28 C 10.084162 11.001234 10.734289 9.485973 8.414384 29 C 10.820548 11.834393 11.695284 10.506547 9.357651 30 C 10.279453 11.387147 11.408391 10.317634 9.086631 31 C 8.923399 10.050457 10.127075 9.085937 7.826831 32 H 8.961950 9.525580 9.241069 8.344338 7.703723 33 H 8.978486 10.028904 10.215438 9.381270 8.253495 34 H 5.150181 6.028431 5.845083 4.704532 3.519382 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910035 4.235252 5.267263 5.288774 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287230 9.088089 8.706862 7.420460 6.425484 42 H 11.895129 12.900321 12.735459 11.527315 10.398113 43 H 10.990084 12.147998 12.254045 11.213271 9.952428 44 H 6.707664 7.877603 8.207145 7.446403 6.198546 45 H 5.309628 6.355456 6.568347 5.797412 4.631583 46 H 6.363195 7.338801 7.212709 6.061497 4.841803 47 H 6.749456 7.894709 8.044357 7.084334 5.783788 48 H 7.780926 8.868496 8.852815 7.736630 6.467084 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140964 5.140126 5.716559 6.264143 6.259543 33 H 3.391196 4.303507 4.732766 4.444642 3.555367 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235023 8.256937 9.529090 9.938330 9.113067 37 H 8.325894 9.154317 10.513630 11.135348 10.472028 38 H 10.034663 10.647013 12.029416 12.830495 12.335101 39 H 8.102672 8.174858 9.471868 10.586614 10.537734 40 H 5.847123 6.099546 7.447749 8.446302 8.271502 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668931 6.124808 5.451845 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720938 0.000000 33 H 2.930134 4.152623 0.000000 34 H 4.416303 5.385349 5.244193 0.000000 35 H 2.803854 7.005386 4.399700 3.489749 0.000000 36 H 7.763247 9.346517 8.018283 5.252153 5.199633 37 H 9.097914 9.409864 9.050666 5.697526 6.828508 38 H 10.983880 10.346139 10.833154 7.058318 8.936544 39 H 9.378746 8.349643 9.753955 4.965070 8.038299 40 H 7.068452 7.169807 7.725691 2.692937 5.585119 41 H 3.358287 5.065734 5.002519 3.154102 4.414043 42 H 3.376724 6.948100 5.218372 6.904250 5.946840 43 H 2.129348 6.938535 3.783347 6.532513 4.530010 44 H 2.971428 5.153165 2.542291 3.533477 2.451455 45 H 4.131068 4.681266 3.705988 2.394663 3.255359 46 H 4.353230 7.438349 6.390436 2.554055 3.054014 47 H 4.500979 8.580172 6.691432 3.838814 2.508830 48 H 3.199623 7.596613 5.773579 3.653531 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264144 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176546 8.845179 10.139075 7.350628 5.424784 42 H 10.993527 12.213367 13.901192 11.568685 9.467832 43 H 9.609601 11.098055 13.062254 11.487149 9.183555 44 H 5.522791 6.718523 8.684808 7.984381 5.778414 45 H 4.826096 5.501536 7.205776 6.319697 4.273450 46 H 5.800386 6.802816 8.359026 6.286882 3.970172 47 H 5.429810 6.937256 8.818642 7.498685 5.131821 48 H 6.718283 8.072715 9.857305 7.990344 5.624791 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118547 1.767180 0.000000 46 H 3.372016 6.437115 6.187962 4.651480 4.331313 47 H 4.720723 6.816599 6.074779 4.767090 4.906077 48 H 3.316142 5.104180 4.705441 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972241556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573735447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000003 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2235 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3170 2639. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000111 0.000005398 0.000002044 2 9 0.000002824 0.000004139 0.000001922 3 9 -0.000002537 -0.000002212 -0.000001184 4 8 -0.000001022 -0.000001268 -0.000000628 5 7 0.000004659 -0.000001168 0.000000118 6 7 0.000004301 -0.000003519 -0.000000831 7 7 0.000007103 -0.000002814 -0.000000260 8 7 -0.000001435 0.000001241 0.000000194 9 7 -0.000003580 -0.000007217 -0.000003217 10 6 0.000005998 -0.000004605 -0.000000805 11 6 0.000006019 -0.000000971 0.000000578 12 6 0.000002980 0.000000600 0.000000610 13 6 0.000000252 0.000000763 0.000000318 14 6 -0.000001076 0.000003040 0.000001034 15 6 -0.000003828 0.000003269 0.000000734 16 6 -0.000000836 0.000003014 0.000001029 17 6 -0.000000333 0.000003805 0.000001391 18 6 -0.000001076 0.000001586 0.000000484 19 6 -0.000003150 -0.000005729 -0.000002590 20 6 -0.000001576 -0.000000301 -0.000000309 21 6 -0.000000890 -0.000000129 -0.000000133 22 6 -0.000001366 -0.000001907 -0.000000911 23 6 -0.000002624 -0.000003882 -0.000001844 24 6 -0.000003333 -0.000004087 -0.000001936 25 6 -0.000002790 -0.000002309 -0.000001233 26 6 0.000000221 0.000000850 0.000000329 27 6 -0.000001190 -0.000000744 -0.000000420 28 6 -0.000001222 -0.000000649 -0.000000343 29 6 0.000000024 0.000001078 0.000000376 30 6 0.000001355 0.000002713 0.000001198 31 6 0.000001393 0.000002550 0.000001222 32 1 0.000006326 -0.000006370 -0.000001603 33 1 0.000006574 0.000000880 0.000001199 34 1 -0.000001253 -0.000001127 -0.000000594 35 1 -0.000000093 0.000004568 0.000001718 36 1 0.000000063 0.000004572 0.000001751 37 1 0.000000078 0.000001396 0.000000545 38 1 -0.000000841 -0.000001751 -0.000000775 39 1 -0.000004290 -0.000005619 -0.000002693 40 1 -0.000003378 -0.000002430 -0.000001375 41 1 -0.000002163 -0.000002100 -0.000001094 42 1 -0.000000092 0.000001125 0.000000402 43 1 0.000002372 0.000004067 0.000001846 44 1 0.000003916 0.000002233 0.000001359 45 1 0.000002978 0.000000066 0.000000407 46 1 -0.000004810 0.000001721 0.000000011 47 1 -0.000004751 0.000004840 0.000001202 48 1 -0.000004012 0.000003395 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007217 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000024 Search for a local minimum. Step number 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= 7.00D-11 DEPred=-1.81D-11 R=-3.88D+00 Trust test=-3.88D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.01474481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 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-0.00940 D103 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.921810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102862 6.706418 2 9 0 -1.699271 11.030199 3.033324 3 9 0 2.320431 9.171558 -0.074990 4 8 0 1.177584 8.315596 4.491140 5 7 0 1.079841 11.286282 4.981158 6 7 0 2.365010 11.070272 5.328359 7 7 0 2.159986 13.023987 4.212444 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576367 4.014613 12.029192 10 6 0 2.968603 12.139594 4.846948 11 6 0 0.978612 12.447411 4.314614 12 6 0 0.046892 10.313638 5.240530 13 6 0 0.063549 9.133602 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261725 7.089070 3.486856 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170449 7.374831 8.072028 18 6 0 -0.877061 7.027925 7.795429 19 6 0 2.820371 4.524963 11.313527 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208793 6.272125 10.078869 22 6 0 0.686809 5.661124 10.934427 23 6 0 1.889665 5.153237 10.432871 24 6 0 2.180763 5.263846 9.070546 25 6 0 1.275260 5.874585 8.223256 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221019 9.172601 1.994429 28 6 0 1.316973 9.629085 0.693062 29 6 0 0.422668 10.534042 0.153057 30 6 0 -0.605851 11.000358 0.960019 31 6 0 -0.699047 10.542224 2.258828 32 1 0 4.029077 12.289089 4.964777 33 1 0 0.039476 12.822863 3.943776 34 1 0 0.993770 7.855463 5.327936 35 1 0 -2.085063 8.974376 4.124950 36 1 0 -2.727328 7.232070 8.981702 37 1 0 -1.126510 6.675021 10.482832 38 1 0 0.465377 5.580091 11.988530 39 1 0 3.109688 4.870411 8.684144 40 1 0 1.494093 5.955024 7.169076 41 1 0 1.937962 8.466334 2.381123 42 1 0 0.532954 10.865645 -0.868444 43 1 0 -1.330826 11.713262 0.596407 44 1 0 -0.907587 10.831378 5.208795 45 1 0 0.198781 9.920677 6.242960 46 1 0 -0.410927 6.452187 3.721428 47 1 0 -2.176950 6.517096 3.627396 48 1 0 -1.196985 7.386887 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784173 0.000000 5 N 5.382313 3.403395 5.619230 3.012416 0.000000 6 N 6.200860 4.667674 5.727415 3.114348 1.348655 7 N 7.487697 4.501043 5.766199 4.817856 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523117 9 N 9.328490 12.568868 13.216758 9.004157 10.429986 10 C 7.363562 5.129234 5.784016 4.237607 2.076915 11 C 6.297495 3.289567 5.639176 4.140368 1.342665 12 C 3.966731 2.904188 5.893054 2.415000 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753041 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242777 9.474711 4.991706 5.951245 18 C 2.538429 6.274701 8.761428 4.098535 5.466553 19 C 8.171747 11.458928 12.310122 7.975752 9.425698 20 C 3.975516 7.546835 9.489564 4.772257 6.241994 21 C 4.688368 8.631367 10.858386 6.109053 7.265605 22 C 6.059778 9.846206 11.670439 6.985916 8.199896 23 C 6.749154 10.108039 11.258224 6.768437 8.245680 24 C 6.283958 9.206169 9.946384 5.593792 7.362395 25 C 4.971845 7.897062 8.990178 4.460579 6.311565 26 C 5.203825 2.363852 3.615359 2.349413 2.870366 27 C 6.352176 3.613594 2.343332 2.640059 3.661711 28 C 7.502887 4.066654 1.343935 4.021204 4.603292 29 C 7.740385 3.611749 2.347312 4.930554 4.930344 30 C 6.833076 2.344152 3.602621 4.780941 4.369538 31 C 5.530507 1.355880 4.054957 3.669173 3.336037 32 H 8.282743 6.174892 6.167473 4.913654 3.115106 33 H 6.210113 2.658159 5.889420 4.680850 2.125935 34 H 4.140280 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348575 4.011810 36 H 2.442511 7.132032 10.548230 6.048761 6.850950 37 H 4.410667 8.648168 11.383397 6.625762 7.510003 38 H 6.753319 10.704443 12.722751 8.012558 9.057674 39 H 7.106751 9.643695 9.790058 5.760522 7.680872 40 H 4.914959 7.284190 7.969029 3.583827 5.777621 41 H 6.501526 4.497581 2.583818 2.247903 3.930478 42 H 8.764330 4.498188 2.587387 5.970213 5.890150 43 H 7.268921 2.557516 4.499190 5.745015 5.021918 44 H 3.696909 2.323568 6.410420 3.345464 2.051494 45 H 3.624480 3.890424 6.706644 2.569672 2.057496 46 H 4.224046 4.805363 5.409999 2.566732 5.213232 47 H 3.538556 4.577029 6.401583 3.903018 5.931652 48 H 4.648390 3.725026 4.678877 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805655 12.011516 7.606904 0.000000 10 C 1.318912 1.355953 6.150979 10.861368 0.000000 11 C 2.201429 1.318532 5.760397 11.720714 2.082834 12 C 2.440057 3.587216 3.289149 9.910643 3.467768 13 C 3.199076 4.419373 2.954252 9.961465 4.224324 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691601 6.888965 3.133194 10.287416 6.727059 16 C 4.971023 6.463245 1.301480 8.865702 6.188442 17 C 6.461764 8.097038 2.300805 7.744424 7.714529 18 C 5.739167 7.616706 1.376340 6.843816 7.043567 19 C 8.880916 11.094814 6.465149 1.159381 9.991057 20 C 6.218577 8.288063 2.455724 5.377842 7.513928 21 C 7.225927 9.252767 3.729503 4.819497 8.479152 22 C 7.968892 10.078049 4.867718 3.501293 9.177938 23 C 7.829004 10.035711 5.070850 2.586439 9.009762 24 C 6.910318 9.155401 4.228682 3.501697 8.107735 25 C 6.046747 8.245199 2.849258 4.820761 7.315545 26 C 3.623588 4.165872 4.410380 11.311539 4.260271 27 C 4.003119 4.542514 5.168121 11.526013 4.471461 28 C 4.966023 4.962065 6.510772 12.850487 5.126920 29 C 5.553736 5.069194 7.179011 13.910117 5.576038 30 C 5.283303 4.724744 6.658579 13.741112 5.402110 31 C 4.369130 4.260263 5.336462 12.503954 4.764621 32 H 2.094475 2.144663 6.881642 10.889346 1.077422 33 H 3.224400 2.146904 6.089140 12.468714 3.140440 34 H 3.495039 5.414612 1.963203 8.144248 4.741844 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349192 8.954215 3.340512 7.705569 8.580420 37 H 7.620863 9.509374 4.075697 5.620147 8.854078 38 H 8.837906 10.897284 5.825664 3.482905 10.014759 39 H 7.089014 9.347665 4.861877 3.484182 8.221009 40 H 5.505679 7.691250 2.492031 5.632210 6.768704 41 H 3.955890 4.916833 4.920316 10.751159 4.542616 42 H 6.465189 5.755094 8.247497 14.918044 6.342006 43 H 6.038544 5.194179 7.413557 14.630732 6.060854 44 H 3.283483 3.900033 3.763832 10.634470 4.106971 45 H 2.617368 4.195218 2.695274 8.931415 3.813706 46 H 5.622701 7.073843 2.924822 9.532010 6.710783 47 H 6.652375 7.841615 3.442817 10.485860 7.718582 48 H 5.881065 6.795665 4.132943 11.228257 6.762005 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438661 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866525 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054489 4.644413 4.772422 3.903910 4.683080 18 C 6.703016 4.263463 4.238715 3.656583 4.326142 19 C 10.730426 8.836415 8.881911 8.881638 9.192112 20 C 7.544256 5.242696 5.250234 4.912802 5.438271 21 C 8.530576 6.309416 6.508925 6.131034 6.725377 22 C 9.484765 7.380775 7.568031 7.321333 7.829567 23 C 9.563894 7.548905 7.585635 7.508456 7.869297 24 C 8.698716 6.687513 6.542270 6.558383 6.808800 25 C 7.652942 5.487325 5.288063 5.200208 5.508607 26 C 3.288787 2.527655 1.516856 2.516161 3.004353 27 C 4.020746 3.635617 2.525752 3.555135 3.568257 28 C 4.601422 4.770869 3.793463 4.696252 4.572380 29 C 4.613958 5.106091 4.334196 5.072474 5.081263 30 C 3.982184 4.384111 3.832061 4.406651 4.702473 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119496 6.636146 7.564195 33 H 1.077247 2.824506 3.701135 4.708877 5.897312 34 H 4.702450 2.635686 1.919557 2.480673 3.010680 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919310 5.584687 5.822190 4.936930 5.688740 37 H 8.706259 6.488308 6.815139 6.306693 7.009522 38 H 10.310794 8.253309 8.534863 8.253694 8.805587 39 H 9.002512 7.132175 6.871167 7.025580 7.144474 40 H 7.110890 4.981084 4.553577 4.566514 4.737017 41 H 4.528545 3.894212 2.722211 3.780572 3.654791 42 H 5.437342 6.153092 5.413544 6.115784 6.037553 43 H 4.438191 5.042314 4.676272 5.095198 5.453680 44 H 2.639861 1.086321 2.183123 2.664020 4.134654 45 H 3.272772 1.087361 2.157213 2.846155 4.212741 46 H 6.182669 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818012 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723102 10.259294 6.735350 27 C 4.828303 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467168 7.875497 11.878828 8.740176 29 C 6.522821 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047372 31 C 4.499867 6.781644 6.560178 11.427217 7.714892 32 H 7.058357 8.499357 7.730630 10.101943 8.036098 33 H 5.474572 7.183821 7.018304 11.441231 8.011362 34 H 2.471886 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103297 6.269616 9.803106 6.921682 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684001 8.601408 13.555838 9.809053 44 H 3.044832 4.662686 4.599768 9.536053 5.744249 45 H 2.631278 3.929386 3.454796 7.854751 4.314305 46 H 2.745179 4.782773 4.140802 8.473219 5.014659 47 H 2.699150 4.526645 4.395812 9.381813 5.560743 48 H 3.427842 5.713702 5.375103 10.150662 6.475183 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054215 9.000452 7.886268 6.675568 27 C 8.707197 9.619741 9.370682 8.140694 7.048272 28 C 10.084172 11.001245 10.734294 9.485973 8.414383 29 C 10.820555 11.834401 11.695286 10.506544 9.357647 30 C 10.279458 11.387151 11.408389 10.317627 9.086624 31 C 8.923403 10.050460 10.127072 9.085927 7.826821 32 H 8.961994 9.525618 9.241078 8.344318 7.703704 33 H 8.978484 10.028896 10.215416 9.381238 8.253465 34 H 5.150192 6.028440 5.845085 4.704526 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235250 5.267263 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287243 9.088102 8.706870 7.420462 6.425485 42 H 11.895137 12.900329 12.735462 11.527313 10.398111 43 H 10.990087 12.147999 12.254041 11.213263 9.952420 44 H 6.707662 7.877594 8.207124 7.446371 6.198516 45 H 5.309637 6.355457 6.568328 5.797376 4.631549 46 H 6.363201 7.338811 7.212729 6.061524 4.841828 47 H 6.749456 7.894714 8.044375 7.084362 5.783814 48 H 7.780930 8.868504 8.852830 7.736650 6.467102 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140945 5.140103 5.716527 6.264106 6.259510 33 H 3.391217 4.303535 4.732796 4.444670 3.555387 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529093 9.938333 9.113070 37 H 8.325907 9.154332 10.513644 11.135361 10.472039 38 H 10.034672 10.647027 12.029430 12.830506 12.335107 39 H 8.102660 8.174852 9.471864 10.586607 10.537722 40 H 5.847108 6.099536 7.447742 8.446294 8.271490 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175522 5.236265 4.262827 45 H 3.443816 4.433351 5.668928 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485408 5.324400 47 H 3.996065 4.611342 5.522888 5.913112 5.448200 48 H 2.664159 3.039034 3.795496 4.215039 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720913 0.000000 33 H 2.930150 4.152623 0.000000 34 H 4.416303 5.385351 5.244201 0.000000 35 H 2.803854 7.005380 4.399699 3.489750 0.000000 36 H 7.763251 9.346557 8.018283 5.252161 5.199632 37 H 9.097924 9.409930 9.050677 5.697543 6.828509 38 H 10.983885 10.346193 10.833153 7.058331 8.936544 39 H 9.378732 8.349596 9.753912 4.965056 8.038298 40 H 7.068436 7.169760 7.725651 2.692914 5.585119 41 H 3.358287 5.065717 5.002548 3.154103 4.414042 42 H 3.376724 6.948060 5.218399 6.904250 5.946839 43 H 2.129348 6.938501 3.783361 6.532513 4.530010 44 H 2.971431 5.153166 2.542285 3.533472 2.451455 45 H 4.131067 4.681271 3.705983 2.394657 3.255364 46 H 4.353230 7.438345 6.390448 2.554060 3.054014 47 H 4.500980 8.580167 6.691438 3.838819 2.508830 48 H 3.199624 7.596600 5.773593 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845196 10.139092 7.350625 5.424775 42 H 10.993529 12.213379 13.901203 11.568679 9.467825 43 H 9.609603 11.098064 13.062259 11.487135 9.183542 44 H 5.522798 6.718534 8.684806 7.984340 5.778374 45 H 4.826119 5.501563 7.205785 6.319648 4.273398 46 H 5.800380 6.802816 8.359033 6.286915 3.970207 47 H 5.429797 6.937246 8.818642 7.498721 5.131859 48 H 6.718276 8.072713 9.857310 7.990369 5.624816 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767179 0.000000 46 H 3.372015 6.437116 6.187963 4.651478 4.331315 47 H 4.720722 6.816600 6.074781 4.767089 4.906081 48 H 3.316141 5.104181 4.705443 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972910950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574404819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000005 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3024 764. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000058 0.000005421 0.000002084 2 9 0.000002761 0.000004138 0.000001963 3 9 -0.000002551 -0.000002206 -0.000001154 4 8 -0.000000959 -0.000001252 -0.000000587 5 7 0.000004231 -0.000001258 0.000000210 6 7 0.000004602 -0.000003629 -0.000000652 7 7 0.000007078 -0.000003151 -0.000000012 8 7 -0.000001366 0.000001103 0.000000338 9 7 -0.000003481 -0.000007289 -0.000003142 10 6 0.000005874 -0.000004194 -0.000001090 11 6 0.000006424 -0.000000701 0.000000259 12 6 0.000002996 0.000000483 0.000000616 13 6 0.000000252 0.000000777 0.000000346 14 6 -0.000001034 0.000003070 0.000000980 15 6 -0.000003858 0.000003259 0.000000718 16 6 -0.000000917 0.000003034 0.000001029 17 6 -0.000000207 0.000003817 0.000001416 18 6 -0.000001115 0.000001597 0.000000438 19 6 -0.000003388 -0.000005578 -0.000002789 20 6 -0.000001627 -0.000000267 -0.000000338 21 6 -0.000000860 -0.000000112 -0.000000149 22 6 -0.000001296 -0.000001915 -0.000000920 23 6 -0.000002546 -0.000003947 -0.000001715 24 6 -0.000003366 -0.000004115 -0.000001905 25 6 -0.000002819 -0.000002315 -0.000001243 26 6 0.000000122 0.000000897 0.000000378 27 6 -0.000001121 -0.000000777 -0.000000464 28 6 -0.000001249 -0.000000570 -0.000000491 29 6 -0.000000015 0.000001070 0.000000456 30 6 0.000001386 0.000002666 0.000001217 31 6 0.000001459 0.000002586 0.000001052 32 1 0.000006237 -0.000006422 -0.000001550 33 1 0.000006541 0.000000851 0.000001187 34 1 -0.000001287 -0.000001136 -0.000000596 35 1 -0.000000100 0.000004573 0.000001711 36 1 0.000000086 0.000004575 0.000001724 37 1 0.000000097 0.000001438 0.000000544 38 1 -0.000000831 -0.000001717 -0.000000794 39 1 -0.000004305 -0.000005649 -0.000002709 40 1 -0.000003397 -0.000002456 -0.000001373 41 1 -0.000002127 -0.000002117 -0.000001056 42 1 -0.000000087 0.000001109 0.000000430 43 1 0.000002379 0.000004047 0.000001853 44 1 0.000003881 0.000002269 0.000001368 45 1 0.000002989 0.000000030 0.000000430 46 1 -0.000004793 0.000001712 0.000000020 47 1 -0.000004747 0.000004856 0.000001212 48 1 -0.000004004 0.000003393 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007289 RMS 0.000002683 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 0.000000057 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= -3.59D-11 DEPred=-5.92D-12 R= 6.07D+00 Trust test= 6.07D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.95259612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15074 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98932 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 -0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13299 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 0.00001 0.00001 -3.12076 D5 1.24162 -0.00000 0.00000 0.00002 0.00002 1.24165 D6 -0.85336 0.00000 0.00000 0.00002 0.00002 -0.85334 D7 -2.93646 -0.00000 0.00000 0.00002 0.00002 -2.93644 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07614 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 -0.00000 0.00000 -0.00000 -0.00000 -3.07208 D13 0.08193 -0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34927 -0.00000 0.00000 -0.00004 -0.00004 -1.34931 D15 2.79536 -0.00000 0.00000 -0.00004 -0.00004 2.79532 D16 0.74828 -0.00000 0.00000 -0.00004 -0.00004 0.74823 D17 1.70619 -0.00000 0.00000 -0.00004 -0.00004 1.70615 D18 -0.43236 -0.00000 0.00000 -0.00004 -0.00004 -0.43240 D19 -2.47945 -0.00000 0.00000 -0.00004 -0.00004 -2.47949 D20 -0.00284 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D21 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D26 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D27 -3.13873 -0.00000 0.00000 -0.00001 -0.00001 -3.13874 D28 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D29 -3.13852 -0.00000 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D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.340794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902423 8.102919 6.706439 2 9 0 -1.699299 11.030171 3.033288 3 9 0 2.320466 9.171567 -0.074966 4 8 0 1.177591 8.315636 4.491164 5 7 0 1.079806 11.286309 4.981168 6 7 0 2.364960 11.070327 5.328442 7 7 0 2.159970 13.024000 4.212448 8 7 0 -0.480229 7.326212 6.511737 9 7 0 3.576356 4.014533 12.029147 10 6 0 2.968565 12.139639 4.847026 11 6 0 0.978597 12.447413 4.314576 12 6 0 0.046856 10.313663 5.240523 13 6 0 0.063543 9.133618 4.239019 14 6 0 -1.257821 8.318813 4.395545 15 6 0 -1.261691 7.089056 3.486868 16 6 0 -1.427500 7.895026 5.824003 17 6 0 -2.170424 7.374888 8.072049 18 6 0 -0.877050 7.027943 7.795434 19 6 0 2.820364 4.524900 11.313491 20 6 0 0.069211 6.385527 8.712601 21 6 0 -0.208743 6.272192 10.078879 22 6 0 0.686854 5.661171 10.934427 23 6 0 1.889663 5.153197 10.432847 24 6 0 2.180720 5.263741 9.070507 25 6 0 1.275221 5.874501 8.223227 26 6 0 0.192237 9.629930 2.811445 27 6 0 1.221034 9.172613 1.994443 28 6 0 1.316993 9.629084 0.693071 29 6 0 0.422676 10.534018 0.153048 30 6 0 -0.605859 11.000325 0.959995 31 6 0 -0.699059 10.542204 2.258808 32 1 0 4.029031 12.289151 4.964905 33 1 0 0.039476 12.822840 3.943677 34 1 0 0.993771 7.855493 5.327953 35 1 0 -2.085065 8.974355 4.124936 36 1 0 -2.727293 7.232148 8.981732 37 1 0 -1.126423 6.675158 10.482860 38 1 0 0.465456 5.580190 11.988542 39 1 0 3.109609 4.870238 8.684088 40 1 0 1.494021 5.954890 7.169036 41 1 0 1.937987 8.466364 2.381153 42 1 0 0.532966 10.865611 -0.868456 43 1 0 -1.330844 11.713212 0.596367 44 1 0 -0.907627 10.831396 5.208762 45 1 0 0.198725 9.920710 6.242959 46 1 0 -0.410883 6.452189 3.721454 47 1 0 -2.176907 6.517069 3.627404 48 1 0 -1.196945 7.386864 2.441885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848541 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647495 4.215519 4.784174 0.000000 5 N 5.382256 3.403419 5.619240 3.012402 0.000000 6 N 6.200783 4.667713 5.727485 3.114354 1.348655 7 N 7.487647 4.501081 5.766187 4.817826 2.185693 8 N 2.551119 5.225423 7.391473 2.794645 4.523131 9 N 9.328489 12.568898 13.216725 9.004152 10.430030 10 C 7.363492 5.129280 5.784071 4.237596 2.076915 11 C 6.297456 3.289590 5.639136 4.140333 1.342665 12 C 3.966679 2.904191 5.893055 2.414997 1.442322 13 C 3.993427 2.856276 4.868840 1.404911 2.493522 14 C 2.844566 3.066286 5.789369 2.437290 3.822759 15 C 3.753074 3.991193 5.464005 2.909159 5.033137 16 C 1.731274 4.206079 7.104551 2.956328 4.300902 17 C 1.711941 6.242769 9.474703 4.991688 5.951198 18 C 2.538428 6.274708 8.761417 4.098525 5.466540 19 C 8.171746 11.458955 12.310092 7.975746 9.425737 20 C 3.975516 7.546849 9.489546 4.772249 6.242000 21 C 4.688370 8.631365 10.858353 6.109021 7.265562 22 C 6.059779 9.846212 11.670403 6.985889 8.199872 23 C 6.749152 10.108063 11.258197 6.768431 8.245710 24 C 6.283955 9.206209 9.946372 5.593811 7.362475 25 C 4.971841 7.897099 8.990172 4.460602 6.311641 26 C 5.203812 2.363853 3.615359 2.349414 2.870377 27 C 6.352169 3.613595 2.343332 2.640059 3.661718 28 C 7.502882 4.066654 1.343935 4.021204 4.603305 29 C 7.740379 3.611749 2.347312 4.930554 4.930365 30 C 6.833066 2.344152 3.602620 4.780941 4.369563 31 C 5.530492 1.355880 4.054957 3.669173 3.336059 32 H 8.282664 6.174944 6.167562 4.913651 3.115106 33 H 6.210095 2.658159 5.889329 4.680805 2.125935 34 H 4.140262 4.753598 5.716966 0.972490 3.449371 35 H 2.844580 2.359426 6.089891 3.348576 4.011817 36 H 2.442513 7.132021 10.548222 6.048741 6.850893 37 H 4.410672 8.648146 11.383355 6.625712 7.509912 38 H 6.753323 10.704439 12.722707 8.012520 9.057622 39 H 7.106746 9.643749 9.790056 5.760561 7.680995 40 H 4.914950 7.284242 7.969039 3.583887 5.777748 41 H 6.501520 4.497581 2.583819 2.247903 3.930476 42 H 8.764326 4.498188 2.587387 5.970213 5.890171 43 H 7.268910 2.557516 4.499190 5.745016 5.021947 44 H 3.696869 2.323562 6.410413 3.345464 2.051495 45 H 3.624403 3.890422 6.706651 2.569675 2.057494 46 H 4.224076 4.805362 5.409999 2.566737 5.213228 47 H 3.538608 4.577027 6.401583 3.903022 5.931652 48 H 4.648420 3.725024 4.678876 3.271174 5.180465 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849091 6.687463 0.000000 9 N 9.805670 12.011554 7.606900 0.000000 10 C 1.318912 1.355953 6.150977 10.861382 0.000000 11 C 2.201430 1.318531 5.760415 11.720769 2.082834 12 C 2.440057 3.587216 3.289174 9.910693 3.467768 13 C 3.199094 4.419365 2.954260 9.961475 4.224332 14 C 4.643885 5.818385 2.463366 10.008396 5.715320 15 C 5.691617 6.888961 3.133171 10.287368 6.727070 16 C 4.971003 6.463237 1.301480 8.865699 6.188426 17 C 6.461684 8.096993 2.300805 7.744423 7.714456 18 C 5.739124 7.616691 1.376340 6.843814 7.043528 19 C 8.880924 11.094847 6.465145 1.159381 9.991065 20 C 6.218548 8.288062 2.455723 5.377840 7.513902 21 C 7.225835 9.252714 3.729499 4.819497 8.479063 22 C 7.968819 10.078012 4.867714 3.501293 9.177865 23 C 7.829002 10.035734 5.070847 2.586439 9.009761 24 C 6.910386 9.155479 4.228681 3.501696 8.107803 25 C 6.046811 8.245270 2.849258 4.820760 7.315607 26 C 3.623637 4.165873 4.410383 11.311542 4.260308 27 C 4.003178 4.542502 5.168117 11.525998 4.471502 28 C 4.966093 4.962064 6.510767 12.850468 5.126979 29 C 5.553810 5.069214 7.179010 13.910109 5.576109 30 C 5.283370 4.724778 6.658583 13.741119 5.402180 31 C 4.369185 4.260289 5.336468 12.503967 4.764675 32 H 2.094474 2.144663 6.881633 10.889341 1.077422 33 H 3.224400 2.146904 6.089166 12.468786 3.140440 34 H 3.495042 5.414595 1.963201 8.144245 4.741836 35 H 5.064016 5.867505 3.314920 10.914582 6.006631 36 H 7.349094 8.954158 3.340512 7.705568 8.580329 37 H 7.620714 9.509271 4.075691 5.620148 8.853931 38 H 8.837796 10.897216 5.825659 3.482906 10.014648 39 H 7.089143 9.347791 4.861877 3.484180 8.221139 40 H 5.505816 7.691373 2.492032 5.632210 6.768835 41 H 3.955938 4.916804 4.920309 10.751133 4.542639 42 H 6.465266 5.755117 8.247494 14.918032 6.342084 43 H 6.038609 5.194226 7.413562 14.630746 6.060928 44 H 3.283479 3.900039 3.763872 10.634538 4.106971 45 H 2.617353 4.195219 2.695300 8.931479 3.813697 46 H 5.622714 7.073829 2.924791 9.531947 6.710787 47 H 6.652386 7.841615 3.442790 10.485800 7.718591 48 H 5.881095 6.795666 4.132923 11.228207 6.762029 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438643 1.547836 0.000000 14 C 4.696111 2.528951 1.560260 0.000000 15 C 5.866513 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892055 2.503897 1.499627 2.477758 17 C 7.054463 4.644380 4.772406 3.903911 4.683096 18 C 6.703018 4.263464 4.238711 3.656580 4.326134 19 C 10.730476 8.836462 8.881920 8.881630 9.192067 20 C 7.544273 5.242716 5.250235 4.912797 5.438248 21 C 8.530552 6.309398 6.508906 6.131028 6.725368 22 C 9.484757 7.380774 7.568018 7.321325 7.829548 23 C 9.563935 7.548945 7.585642 7.508448 7.869257 24 C 8.698800 6.687591 6.542298 6.558377 6.808744 25 C 7.653020 5.487401 5.288093 5.200204 5.508554 26 C 3.288765 2.527656 1.516856 2.516161 3.004353 27 C 4.020709 3.635618 2.525752 3.555136 3.568258 28 C 4.601389 4.770871 3.793463 4.696253 4.572379 29 C 4.613940 5.106094 4.334196 5.072473 5.081260 30 C 3.982183 4.384114 3.832061 4.406650 4.702470 31 C 3.266578 3.082083 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119511 6.636155 7.564213 33 H 1.077247 2.824506 3.701103 4.708867 5.897286 34 H 4.702435 2.635696 1.919558 2.480668 3.010669 35 H 4.635097 2.753791 2.157522 1.089632 2.153934 36 H 7.919277 5.584647 5.822172 4.936932 5.688761 37 H 8.706191 6.488251 6.815100 6.306684 7.009530 38 H 10.310762 8.253287 8.534840 8.253686 8.805576 39 H 9.002634 7.132284 6.871212 7.025575 7.144404 40 H 7.111009 4.981199 4.553633 4.566510 4.736944 41 H 4.528499 3.894212 2.722211 3.780573 3.654794 42 H 5.437325 6.153095 5.413544 6.115784 6.037550 43 H 4.438203 5.042318 4.676273 5.095196 5.453676 44 H 2.639871 1.086321 2.183123 2.664026 4.134657 45 H 3.272779 1.087361 2.157212 2.846144 4.212733 46 H 6.182649 4.174694 2.771825 2.157773 1.088349 47 H 6.752658 4.686298 3.498573 2.163571 1.088366 48 H 5.817998 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715994 6.598283 5.684436 0.000000 20 C 3.586464 2.530831 1.466050 4.218460 0.000000 21 C 4.714119 3.015210 2.496380 3.708475 1.398863 22 C 5.964649 4.392502 3.763926 2.446765 2.417165 23 C 6.305762 5.195535 4.257384 1.427058 2.791403 24 C 5.521114 4.938250 3.753422 2.446632 2.417638 25 C 4.140471 3.761182 2.479054 3.709261 1.398247 26 C 3.835224 6.192038 5.723098 10.259296 6.735348 27 C 4.828302 7.188261 6.530931 10.535832 7.363979 28 C 6.071710 8.467160 7.875488 11.878810 8.740164 29 C 6.522819 8.911501 8.508109 12.900151 9.518448 30 C 5.828941 8.134677 7.910537 12.683257 9.047374 31 C 4.499866 6.781635 6.560178 11.427229 7.714897 32 H 7.058337 8.499268 7.730577 10.101931 8.036054 33 H 5.474578 7.183822 7.018325 11.441298 8.011399 34 H 2.471878 4.215824 3.205195 7.089144 3.804136 35 H 2.117587 4.259728 4.326705 9.774263 5.691187 36 H 3.478522 1.076104 2.207351 6.598696 2.934217 37 H 4.825315 2.718743 2.721929 4.570632 2.155746 38 H 6.851517 5.050516 4.634702 2.667381 3.396670 39 H 6.157498 5.875934 4.619398 2.667712 3.397195 40 H 3.756131 4.032366 2.676900 4.580455 2.144323 41 H 4.848314 7.103285 6.269604 9.803081 6.921665 42 H 7.580028 9.971264 9.580127 13.922523 10.586920 43 H 6.474262 8.683995 8.601409 13.555851 9.809058 44 H 3.044842 4.662673 4.599789 9.536117 5.744288 45 H 2.631260 3.929332 3.454790 7.854811 4.314328 46 H 2.745177 4.782785 4.140787 8.473160 5.014627 47 H 2.699152 4.526672 4.395804 9.381758 5.560717 48 H 3.427843 5.713716 5.375095 10.150616 6.475160 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015658 9.054199 9.000453 7.886287 6.675589 27 C 8.707170 9.619714 9.370668 8.140698 7.048279 28 C 10.084145 11.001217 10.734279 9.485973 8.414386 29 C 10.820535 11.834381 11.695279 10.506552 9.357656 30 C 10.279445 11.387141 11.408394 10.317646 9.086643 31 C 8.923391 10.050453 10.127082 9.085953 7.826847 32 H 8.961878 9.525516 9.241056 8.344376 7.703757 33 H 8.978491 10.028918 10.215475 9.381327 8.253547 34 H 5.150163 6.028416 5.845081 4.704545 3.519397 35 H 6.802331 8.064112 8.377915 7.511608 6.139757 36 H 2.910041 4.235256 5.267262 5.288771 4.294025 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287209 9.088066 8.706847 7.420457 6.425484 42 H 11.895116 12.900308 12.735453 11.527317 10.398117 43 H 10.990078 12.147995 12.254052 11.213287 9.952442 44 H 6.707669 7.877617 8.207182 7.446459 6.198600 45 H 5.309614 6.355457 6.568380 5.797474 4.631644 46 H 6.363184 7.338782 7.212676 6.061451 4.841760 47 H 6.749456 7.894699 8.044326 7.084286 5.783742 48 H 7.780919 8.868483 8.852790 7.736595 6.467053 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140995 5.140165 5.716613 6.264204 6.259599 33 H 3.391159 4.303457 4.732712 4.444594 3.555331 34 H 3.181806 3.591482 4.973150 5.854937 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235015 8.256930 9.529084 9.938325 9.113062 37 H 8.325871 9.154291 10.513606 11.135327 10.472011 38 H 10.034647 10.646991 12.029394 12.830478 12.335089 39 H 8.102694 8.174869 9.471875 10.586626 10.537754 40 H 5.847149 6.099563 7.447762 8.446318 8.271523 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898335 4.196975 5.175514 5.236256 4.262819 45 H 3.443817 4.433356 5.668934 6.124811 5.451846 46 H 3.360045 3.611984 4.716918 5.485405 5.324397 47 H 3.996065 4.611343 5.522887 5.913109 5.448197 48 H 2.664159 3.039034 3.795495 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720980 0.000000 33 H 2.930105 4.152623 0.000000 34 H 4.416304 5.385344 5.244181 0.000000 35 H 2.803854 7.005397 4.399701 3.489747 0.000000 36 H 7.763240 9.346448 8.018282 5.252140 5.199635 37 H 9.097895 9.409753 9.050648 5.697497 6.828506 38 H 10.983869 10.346048 10.833157 7.058298 8.936544 39 H 9.378772 8.349726 9.754029 4.965094 8.038301 40 H 7.068478 7.169890 7.725760 2.692977 5.585121 41 H 3.358287 5.065762 5.002470 3.154099 4.414044 42 H 3.376724 6.948168 5.218324 6.904248 5.946840 43 H 2.129348 6.938593 3.783323 6.532513 4.530009 44 H 2.971423 5.153164 2.542300 3.533486 2.451457 45 H 4.131068 4.681258 3.705997 2.394673 3.255350 46 H 4.353228 7.438355 6.390414 2.554046 3.054014 47 H 4.500978 8.580180 6.691422 3.838807 2.508830 48 H 3.199621 7.596635 5.773556 3.653524 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264157 0.000000 38 H 4.686525 2.449513 0.000000 39 H 6.303700 4.943408 4.291269 0.000000 40 H 4.768306 4.285666 4.942265 2.466166 0.000000 41 H 8.176538 8.845150 10.139047 7.350633 5.424798 42 H 10.993523 12.213347 13.901174 11.568694 9.467845 43 H 9.609596 11.098040 13.062246 11.487172 9.183578 44 H 5.522778 6.718504 8.684811 7.984452 5.778485 45 H 4.826057 5.501490 7.205761 6.319781 4.273540 46 H 5.800398 6.802817 8.359013 6.286825 3.970112 47 H 5.429833 6.937274 8.818641 7.498623 5.131755 48 H 6.718296 8.072718 9.857297 7.990301 5.624749 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656851 6.245723 4.714965 0.000000 45 H 4.478136 7.181697 6.118548 1.767180 0.000000 46 H 3.372017 6.437113 6.187960 4.651483 4.331310 47 H 4.720725 6.816597 6.074776 4.767094 4.906070 48 H 3.316143 5.104178 4.705438 4.427653 4.776655 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971698577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573192487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000013 0.000025 -0.000028 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1268 224. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 5 cycles NFock= 5 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 0.000000086 0.000005423 0.000002036 2 9 0.000002848 0.000004155 0.000001865 3 9 -0.000002470 -0.000002242 -0.000001227 4 8 -0.000001103 -0.000001281 -0.000000683 5 7 0.000004730 -0.000001181 -0.000000085 6 7 0.000004297 -0.000003469 -0.000000678 7 7 0.000007165 -0.000002868 -0.000000263 8 7 -0.000001482 0.000001280 0.000000259 9 7 -0.000003630 -0.000007197 -0.000003223 10 6 0.000005999 -0.000004597 -0.000000927 11 6 0.000005945 -0.000000870 0.000000836 12 6 0.000002978 0.000000516 0.000000588 13 6 0.000000273 0.000000743 0.000000269 14 6 -0.000001119 0.000003011 0.000001018 15 6 -0.000003809 0.000003282 0.000000733 16 6 -0.000000726 0.000002983 0.000000991 17 6 -0.000000293 0.000003721 0.000001351 18 6 -0.000001042 0.000001608 0.000000540 19 6 -0.000002899 -0.000005854 -0.000002435 20 6 -0.000001591 -0.000000291 -0.000000347 21 6 -0.000000896 -0.000000115 -0.000000197 22 6 -0.000001484 -0.000001869 -0.000000880 23 6 -0.000002719 -0.000003849 -0.000001866 24 6 -0.000003271 -0.000004079 -0.000002052 25 6 -0.000002892 -0.000002249 -0.000001239 26 6 0.000000165 0.000000903 0.000000351 27 6 -0.000001201 -0.000000728 -0.000000408 28 6 -0.000001284 -0.000000617 -0.000000263 29 6 0.000000023 0.000001089 0.000000356 30 6 0.000001373 0.000002701 0.000001202 31 6 0.000001419 0.000002509 0.000001263 32 1 0.000006330 -0.000006381 -0.000001617 33 1 0.000006541 0.000000860 0.000001197 34 1 -0.000001232 -0.000001145 -0.000000542 35 1 -0.000000097 0.000004563 0.000001731 36 1 0.000000051 0.000004591 0.000001734 37 1 0.000000081 0.000001370 0.000000549 38 1 -0.000000840 -0.000001762 -0.000000758 39 1 -0.000004267 -0.000005623 -0.000002693 40 1 -0.000003362 -0.000002426 -0.000001361 41 1 -0.000002156 -0.000002117 -0.000001114 42 1 -0.000000103 0.000001128 0.000000404 43 1 0.000002374 0.000004069 0.000001838 44 1 0.000003915 0.000002215 0.000001343 45 1 0.000002975 0.000000136 0.000000423 46 1 -0.000004811 0.000001718 0.000000015 47 1 -0.000004759 0.000004826 0.000001195 48 1 -0.000004026 0.000003409 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007197 RMS 0.000002680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000051 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= 1.82D-12 DEPred=-4.34D-11 R=-4.19D-02 Trust test=-4.19D-02 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-6.12037604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50239 0.49761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 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2.60856 0.00000 0.00000 -0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 -0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 -0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 0.00000 -0.00000 2.23758 A6 1.78470 0.00000 0.00000 -0.00000 0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 0.00000 -0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 -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 0.000145 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.021725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102892 6.706429 2 9 0 -1.699285 11.030184 3.033306 3 9 0 2.320451 9.171565 -0.074977 4 8 0 1.177588 8.315615 4.491152 5 7 0 1.079822 11.286296 4.981162 6 7 0 2.364985 11.070300 5.328398 7 7 0 2.159974 13.023996 4.212447 8 7 0 -0.480229 7.326215 6.511738 9 7 0 3.576361 4.014571 12.029170 10 6 0 2.968582 12.139618 4.846985 11 6 0 0.978601 12.447413 4.314597 12 6 0 0.046874 10.313650 5.240526 13 6 0 0.063547 9.133609 4.239017 14 6 0 -1.257824 8.318814 4.395545 15 6 0 -1.261707 7.089062 3.486862 16 6 0 -1.427502 7.895021 5.824002 17 6 0 -2.170436 7.374861 8.072039 18 6 0 -0.877055 7.027934 7.795432 19 6 0 2.820367 4.524930 11.313509 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208766 6.272163 10.078874 22 6 0 0.686834 5.661151 10.934428 23 6 0 1.889664 5.153216 10.432859 24 6 0 2.180739 5.263788 9.070526 25 6 0 1.275238 5.874538 8.223241 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221028 9.172608 1.994437 28 6 0 1.316985 9.629086 0.693067 29 6 0 0.422673 10.534031 0.153053 30 6 0 -0.605854 11.000341 0.960007 31 6 0 -0.699052 10.542214 2.258818 32 1 0 4.029052 12.289123 4.964837 33 1 0 0.039472 12.822853 3.943731 34 1 0 0.993771 7.855477 5.327944 35 1 0 -2.085064 8.974364 4.124942 36 1 0 -2.727309 7.232111 8.981717 37 1 0 -1.126462 6.675098 10.482847 38 1 0 0.465421 5.580148 11.988537 39 1 0 3.109644 4.870315 8.684114 40 1 0 1.494053 5.954949 7.169054 41 1 0 1.937976 8.466349 2.381138 42 1 0 0.532962 10.865629 -0.868450 43 1 0 -1.330834 11.713237 0.596387 44 1 0 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6.242772 9.474707 4.991696 5.951220 18 C 2.538429 6.274704 8.761423 4.098530 5.466546 19 C 8.171746 11.458942 12.310107 7.975749 9.425719 20 C 3.975516 7.546842 9.489555 4.772253 6.241997 21 C 4.688369 8.631364 10.858368 6.109036 7.265580 22 C 6.059779 9.846208 11.670420 6.985902 8.199882 23 C 6.749153 10.108051 11.258211 6.768434 8.245696 24 C 6.283957 9.206190 9.946379 5.593802 7.362439 25 C 4.971843 7.897082 8.990176 4.460592 6.311607 26 C 5.203818 2.363852 3.615359 2.349414 2.870371 27 C 6.352173 3.613595 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740382 3.611749 2.347312 4.930554 4.930354 30 C 6.833071 2.344152 3.602620 4.780941 4.369549 31 C 5.530499 1.355880 4.054957 3.669173 3.336047 32 H 8.282703 6.174915 6.167513 4.913653 3.115106 33 H 6.210100 2.658159 5.889379 4.680830 2.125935 34 H 4.140271 4.753597 5.716968 0.972490 3.449374 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132026 10.548226 6.048750 6.850920 37 H 4.410670 8.648154 11.383374 6.625735 7.509952 38 H 6.753321 10.704439 12.722727 8.012537 9.057644 39 H 7.106748 9.643724 9.790059 5.760544 7.680940 40 H 4.914954 7.284218 7.969036 3.583861 5.777692 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890159 43 H 7.268915 2.557516 4.499190 5.745015 5.021931 44 H 3.696886 2.323566 6.410417 3.345464 2.051494 45 H 3.624440 3.890424 6.706647 2.569673 2.057495 46 H 4.224061 4.805363 5.410001 2.566734 5.213230 47 H 3.538584 4.577028 6.401584 3.903020 5.931652 48 H 4.648406 3.725025 4.678878 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849094 6.687460 0.000000 9 N 9.805666 12.011538 7.606902 0.000000 10 C 1.318912 1.355953 6.150979 10.861379 0.000000 11 C 2.201430 1.318531 5.760407 11.720743 2.082834 12 C 2.440057 3.587216 3.289161 9.910668 3.467768 13 C 3.199085 4.419370 2.954256 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691609 6.888964 3.133182 10.287391 6.727065 16 C 4.971014 6.463241 1.301480 8.865701 6.188434 17 C 6.461724 8.097013 2.300805 7.744424 7.714492 18 C 5.739147 7.616698 1.376340 6.843815 7.043548 19 C 8.880923 11.094833 6.465147 1.159381 9.991065 20 C 6.218564 8.288063 2.455723 5.377841 7.513917 21 C 7.225880 9.252738 3.729501 4.819497 8.479106 22 C 7.968855 10.078028 4.867716 3.501293 9.177901 23 C 7.829006 10.035725 5.070848 2.586439 9.009765 24 C 6.910358 9.155446 4.228682 3.501696 8.107776 25 C 6.046785 8.245240 2.849258 4.820761 7.315583 26 C 3.623610 4.165873 4.410382 11.311541 4.260288 27 C 4.003146 4.542509 5.168119 11.526005 4.471480 28 C 4.966054 4.962065 6.510770 12.850477 5.126946 29 C 5.553769 5.069204 7.179011 13.910113 5.576070 30 C 5.283334 4.724759 6.658581 13.741116 5.402142 31 C 4.369155 4.260275 5.336465 12.503961 4.764645 32 H 2.094474 2.144663 6.881640 10.889349 1.077422 33 H 3.224400 2.146904 6.089152 12.468750 3.140440 34 H 3.495042 5.414606 1.963202 8.144246 4.741842 35 H 5.064009 5.867498 3.314919 10.914581 6.006622 36 H 7.349143 8.954184 3.340512 7.705568 8.580373 37 H 7.620784 9.509316 4.075694 5.620148 8.854000 38 H 8.837849 10.897246 5.825661 3.482906 10.014701 39 H 7.089088 9.347738 4.861877 3.484181 8.221084 40 H 5.505757 7.691321 2.492032 5.632210 6.768780 41 H 3.955912 4.916820 4.920313 10.751146 4.542626 42 H 6.465224 5.755105 8.247496 14.918038 6.342041 43 H 6.038573 5.194201 7.413560 14.630739 6.060887 44 H 3.283481 3.900035 3.763851 10.634503 4.106971 45 H 2.617361 4.195218 2.695287 8.931447 3.813702 46 H 5.622708 7.073838 2.924806 9.531978 6.710786 47 H 6.652380 7.841616 3.442803 10.485830 7.718586 48 H 5.881079 6.795666 4.132933 11.228231 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438653 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503898 1.499627 2.477758 17 C 7.054473 4.644395 4.772414 3.903911 4.683089 18 C 6.703016 4.263462 4.238713 3.656581 4.326138 19 C 10.730452 8.836439 8.881915 8.881634 9.192089 20 C 7.544264 5.242705 5.250234 4.912799 5.438259 21 C 8.530560 6.309404 6.508914 6.131031 6.725373 22 C 9.484758 7.380772 7.568023 7.321329 7.829558 23 C 9.563915 7.548925 7.585638 7.508452 7.869277 24 C 8.698762 6.687554 6.542285 6.558380 6.808771 25 C 7.652985 5.487365 5.288079 5.200206 5.508579 26 C 3.288777 2.527655 1.516856 2.516161 3.004354 27 C 4.020730 3.635617 2.525752 3.555136 3.568258 28 C 4.601408 4.770869 3.793463 4.696253 4.572380 29 C 4.613950 5.106092 4.334196 5.072474 5.081263 30 C 3.982184 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119503 6.636151 7.564204 33 H 1.077247 2.824506 3.701121 4.708872 5.897301 34 H 4.702444 2.635691 1.919558 2.480671 3.010674 35 H 4.635092 2.753792 2.157522 1.089632 2.153933 36 H 7.919290 5.584665 5.822180 4.936931 5.688751 37 H 8.706217 6.488274 6.815117 6.306688 7.009527 38 H 10.310773 8.253294 8.534850 8.253690 8.805582 39 H 9.002580 7.132233 6.871192 7.025578 7.144437 40 H 7.110957 4.981146 4.553608 4.566513 4.736979 41 H 4.528524 3.894212 2.722211 3.780573 3.654793 42 H 5.437335 6.153093 5.413544 6.115784 6.037552 43 H 4.438197 5.042316 4.676273 5.095197 5.453679 44 H 2.639865 1.086321 2.183122 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846150 4.212737 46 H 6.182661 4.174694 2.771825 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818007 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828303 7.188266 6.530936 10.535839 7.363984 28 C 6.071711 8.467164 7.875493 11.878819 8.740170 29 C 6.522820 8.911504 8.508112 12.900155 9.518451 30 C 5.828942 8.134680 7.910537 12.683254 9.047373 31 C 4.499866 6.781639 6.560178 11.427223 7.714894 32 H 7.058348 8.499313 7.730605 10.101942 8.036079 33 H 5.474573 7.183817 7.018312 11.441264 8.011379 34 H 2.471882 4.215833 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875936 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848316 7.103291 6.269610 9.803094 6.921673 42 H 7.580029 9.971267 9.580130 13.922528 10.586924 43 H 6.474262 8.683997 8.601408 13.555844 9.809055 44 H 3.044835 4.662677 4.599777 9.536084 5.744267 45 H 2.631269 3.929357 3.454792 7.854781 4.314316 46 H 2.745178 4.782780 4.140795 8.473188 5.014643 47 H 2.699151 4.526660 4.395809 9.381785 5.560730 48 H 3.427843 5.713710 5.375099 10.150639 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015666 9.054206 9.000452 7.886279 6.675580 27 C 8.707182 9.619726 9.370675 8.140697 7.048277 28 C 10.084157 11.001230 10.734287 9.485974 8.414386 29 C 10.820544 11.834390 11.695283 10.506549 9.357653 30 C 10.279450 11.387144 11.408391 10.317638 9.086635 31 C 8.923396 10.050455 10.127076 9.085941 7.826835 32 H 8.961935 9.525568 9.241072 8.344355 7.703738 33 H 8.978482 10.028903 10.215445 9.381285 8.253509 34 H 5.150176 6.028427 5.845083 4.704536 3.519387 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088083 8.706859 7.420461 6.425486 42 H 11.895125 12.900317 12.735457 11.527317 10.398115 43 H 10.990081 12.147996 12.254046 11.213276 9.952432 44 H 6.707661 7.877602 8.207152 7.446416 6.198559 45 H 5.309622 6.355454 6.568354 5.797427 4.631599 46 H 6.363193 7.338797 7.212702 6.061486 4.841792 47 H 6.749457 7.894708 8.044350 7.084323 5.783776 48 H 7.780925 8.868494 8.852810 7.736622 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140968 5.140131 5.716565 6.264150 6.259550 33 H 3.391191 4.303500 4.732759 4.444636 3.555362 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949466 4.038497 36 H 7.235021 8.256936 9.529088 9.938329 9.113066 37 H 8.325887 9.154309 10.513623 11.135342 10.472022 38 H 10.034658 10.647007 12.029410 12.830490 12.335096 39 H 8.102679 8.174863 9.471872 10.586619 10.537740 40 H 5.847131 6.099552 7.447754 8.446308 8.271509 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196978 5.175518 5.236261 4.262823 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360046 3.611985 4.716920 5.485408 5.324399 47 H 3.996065 4.611343 5.522889 5.913112 5.448199 48 H 2.664160 3.039035 3.795497 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720944 0.000000 33 H 2.930130 4.152623 0.000000 34 H 4.416303 5.385350 5.244193 0.000000 35 H 2.803854 7.005388 4.399699 3.489749 0.000000 36 H 7.763245 9.346502 8.018277 5.252150 5.199634 37 H 9.097907 9.409837 9.050654 5.697518 6.828506 38 H 10.983875 10.346119 10.833149 7.058312 8.936543 39 H 9.378754 8.349673 9.753976 4.965077 8.038300 40 H 7.068460 7.169836 7.725712 2.692949 5.585120 41 H 3.358287 5.065737 5.002513 3.154101 4.414043 42 H 3.376724 6.948108 5.218366 6.904249 5.946840 43 H 2.129348 6.938542 3.783344 6.532513 4.530009 44 H 2.971428 5.153165 2.542292 3.533478 2.451455 45 H 4.131068 4.681265 3.705989 2.394665 3.255358 46 H 4.353230 7.438351 6.390433 2.554053 3.054014 47 H 4.500979 8.580173 6.691431 3.838813 2.508830 48 H 3.199623 7.596617 5.773577 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303703 4.943408 4.291269 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845171 10.139068 7.350631 5.424790 42 H 10.993526 12.213361 13.901187 11.568689 9.467838 43 H 9.609599 11.098049 13.062250 11.487156 9.183562 44 H 5.522785 6.718513 8.684804 7.984399 5.778433 45 H 4.826086 5.501521 7.205769 6.319718 4.273474 46 H 5.800390 6.802818 8.359024 6.286867 3.970157 47 H 5.429817 6.937263 8.818644 7.498669 5.131804 48 H 6.718287 8.072716 9.857304 7.990333 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714970 0.000000 45 H 4.478132 7.181694 6.118548 1.767180 0.000000 46 H 3.372017 6.437115 6.187962 4.651480 4.331313 47 H 4.720724 6.816599 6.074779 4.767090 4.906076 48 H 3.316143 5.104181 4.705441 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972502448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573996337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000010 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2098 334. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005404 0.000002028 2 9 0.000002826 0.000004132 0.000001912 3 9 -0.000002520 -0.000002215 -0.000001190 4 8 -0.000001048 -0.000001262 -0.000000591 5 7 0.000004881 -0.000001224 0.000000172 6 7 0.000004009 -0.000003364 -0.000000882 7 7 0.000007239 -0.000002578 -0.000000390 8 7 -0.000001464 0.000001252 0.000000089 9 7 -0.000003550 -0.000007250 -0.000003193 10 6 0.000006073 -0.000004830 -0.000000672 11 6 0.000005773 -0.000001280 0.000000654 12 6 0.000003084 0.000000716 0.000000602 13 6 0.000000253 0.000000841 0.000000309 14 6 -0.000001093 0.000003027 0.000001062 15 6 -0.000003835 0.000003256 0.000000723 16 6 -0.000000844 0.000003009 0.000001027 17 6 -0.000000356 0.000003831 0.000001412 18 6 -0.000001100 0.000001583 0.000000515 19 6 -0.000003291 -0.000005624 -0.000002724 20 6 -0.000001564 -0.000000298 -0.000000345 21 6 -0.000000874 -0.000000136 -0.000000033 22 6 -0.000001240 -0.000001949 -0.000000941 23 6 -0.000002600 -0.000003908 -0.000001794 24 6 -0.000003369 -0.000004113 -0.000001829 25 6 -0.000002722 -0.000002354 -0.000001241 26 6 0.000000216 0.000000836 0.000000319 27 6 -0.000001232 -0.000000717 -0.000000382 28 6 -0.000001233 -0.000000639 -0.000000348 29 6 0.000000037 0.000001069 0.000000362 30 6 0.000001327 0.000002715 0.000001216 31 6 0.000001452 0.000002488 0.000001253 32 1 0.000006360 -0.000006329 -0.000001596 33 1 0.000006569 0.000000918 0.000001152 34 1 -0.000001235 -0.000001115 -0.000000623 35 1 -0.000000081 0.000004548 0.000001722 36 1 0.000000059 0.000004573 0.000001768 37 1 0.000000066 0.000001430 0.000000542 38 1 -0.000000844 -0.000001721 -0.000000803 39 1 -0.000004323 -0.000005628 -0.000002706 40 1 -0.000003397 -0.000002439 -0.000001390 41 1 -0.000002155 -0.000002092 -0.000001098 42 1 -0.000000094 0.000001125 0.000000399 43 1 0.000002361 0.000004069 0.000001836 44 1 0.000003935 0.000002209 0.000001370 45 1 0.000002961 0.000000079 0.000000350 46 1 -0.000004815 0.000001724 0.000000008 47 1 -0.000004746 0.000004842 0.000001201 48 1 -0.000004013 0.000003390 0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007250 RMS 0.000002683 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 0.000000055 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= 9.55D-12 DEPred=-3.02D-11 R=-3.16D-01 Trust test=-3.16D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.91575627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000032 0.000004 NO Predicted change in Energy=-1.250287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902423 8.102920 6.706440 2 9 0 -1.699301 11.030170 3.033285 3 9 0 2.320468 9.171566 -0.074963 4 8 0 1.177590 8.315638 4.491165 5 7 0 1.079804 11.286310 4.981169 6 7 0 2.364957 11.070328 5.328448 7 7 0 2.159972 13.023999 4.212450 8 7 0 -0.480229 7.326213 6.511736 9 7 0 3.576358 4.014530 12.029144 10 6 0 2.968564 12.139639 4.847032 11 6 0 0.978598 12.447412 4.314575 12 6 0 0.046853 10.313665 5.240522 13 6 0 0.063542 9.133619 4.239019 14 6 0 -1.257822 8.318813 4.395545 15 6 0 -1.261690 7.089057 3.486868 16 6 0 -1.427501 7.895026 5.824003 17 6 0 -2.170423 7.374889 8.072050 18 6 0 -0.877049 7.027944 7.795435 19 6 0 2.820365 4.524899 11.313489 20 6 0 0.069211 6.385527 8.712600 21 6 0 -0.208741 6.272194 10.078879 22 6 0 0.686857 5.661172 10.934427 23 6 0 1.889664 5.153196 10.432845 24 6 0 2.180719 5.263738 9.070505 25 6 0 1.275220 5.874498 8.223226 26 6 0 0.192237 9.629930 2.811445 27 6 0 1.221035 9.172614 1.994445 28 6 0 1.316994 9.629083 0.693072 29 6 0 0.422676 10.534016 0.153047 30 6 0 -0.605859 11.000322 0.959993 31 6 0 -0.699060 10.542203 2.258807 32 1 0 4.029030 12.289151 4.964915 33 1 0 0.039478 12.822839 3.943672 34 1 0 0.993771 7.855495 5.327955 35 1 0 -2.085067 8.974355 4.124936 36 1 0 -2.727292 7.232149 8.981733 37 1 0 -1.126419 6.675162 10.482861 38 1 0 0.465460 5.580193 11.988541 39 1 0 3.109607 4.870233 8.684084 40 1 0 1.494018 5.954887 7.169034 41 1 0 1.937987 8.466365 2.381155 42 1 0 0.532967 10.865608 -0.868457 43 1 0 -1.330845 11.713208 0.596364 44 1 0 -0.907629 10.831399 5.208758 45 1 0 0.198719 9.920714 6.242959 46 1 0 -0.410882 6.452191 3.721453 47 1 0 -2.176906 6.517068 3.627405 48 1 0 -1.196946 7.386865 2.441885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848542 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647494 4.215519 4.784173 0.000000 5 N 5.382255 3.403422 5.619240 3.012400 0.000000 6 N 6.200779 4.667717 5.727489 3.114354 1.348655 7 N 7.487646 4.501085 5.766187 4.817823 2.185693 8 N 2.551119 5.225424 7.391471 2.794644 4.523131 9 N 9.328489 12.568900 13.216720 9.004151 10.430030 10 C 7.363490 5.129285 5.784075 4.237595 2.076915 11 C 6.297456 3.289593 5.639134 4.140331 1.342664 12 C 3.966678 2.904191 5.893055 2.414997 1.442321 13 C 3.993426 2.856276 4.868839 1.404910 2.493522 14 C 2.844566 3.066286 5.789369 2.437290 3.822759 15 C 3.753074 3.991192 5.464005 2.909159 5.033137 16 C 1.731274 4.206080 7.104550 2.956327 4.300902 17 C 1.711941 6.242771 9.474702 4.991687 5.951197 18 C 2.538428 6.274709 8.761415 4.098524 5.466539 19 C 8.171746 11.458957 12.310087 7.975745 9.425737 20 C 3.975516 7.546851 9.489544 4.772247 6.241999 21 C 4.688371 8.631367 10.858350 6.109020 7.265560 22 C 6.059780 9.846214 11.670399 6.985888 8.199870 23 C 6.749153 10.108065 11.258193 6.768430 8.245710 24 C 6.283955 9.206211 9.946368 5.593811 7.362477 25 C 4.971841 7.897101 8.990169 4.460602 6.311642 26 C 5.203812 2.363852 3.615359 2.349413 2.870378 27 C 6.352169 3.613594 2.343332 2.640058 3.661718 28 C 7.502882 4.066654 1.343935 4.021204 4.603306 29 C 7.740379 3.611749 2.347312 4.930554 4.930367 30 C 6.833067 2.344152 3.602620 4.780941 4.369566 31 C 5.530493 1.355880 4.054957 3.669173 3.336061 32 H 8.282661 6.174949 6.167567 4.913649 3.115106 33 H 6.210097 2.658161 5.889324 4.680802 2.125935 34 H 4.140261 4.753598 5.716965 0.972490 3.449370 35 H 2.844579 2.359426 6.089892 3.348576 4.011817 36 H 2.442513 7.132023 10.548221 6.048740 6.850892 37 H 4.410673 8.648148 11.383352 6.625710 7.509908 38 H 6.753324 10.704441 12.722703 8.012518 9.057619 39 H 7.106746 9.643751 9.790052 5.760562 7.680998 40 H 4.914950 7.284244 7.969037 3.583888 5.777751 41 H 6.501519 4.497581 2.583818 2.247902 3.930475 42 H 8.764326 4.498188 2.587387 5.970213 5.890174 43 H 7.268911 2.557516 4.499190 5.745015 5.021950 44 H 3.696870 2.323561 6.410411 3.345464 2.051495 45 H 3.624399 3.890421 6.706652 2.569676 2.057493 46 H 4.224077 4.805360 5.409996 2.566737 5.213227 47 H 3.538609 4.577026 6.401583 3.903022 5.931653 48 H 4.648420 3.725021 4.678877 3.271176 5.180466 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849088 6.687462 0.000000 9 N 9.805666 12.011552 7.606900 0.000000 10 C 1.318912 1.355953 6.150974 10.861378 0.000000 11 C 2.201429 1.318532 5.760415 11.720769 2.082834 12 C 2.440057 3.587216 3.289175 9.910696 3.467767 13 C 3.199095 4.419364 2.954260 9.961475 4.224333 14 C 4.643885 5.818386 2.463366 10.008395 5.715320 15 C 5.691618 6.888961 3.133170 10.287366 6.727071 16 C 4.971001 6.463237 1.301480 8.865699 6.188424 17 C 6.461679 8.096993 2.300805 7.744424 7.714452 18 C 5.739120 7.616689 1.376340 6.843814 7.043525 19 C 8.880920 11.094845 6.465145 1.159381 9.991060 20 C 6.218544 8.288060 2.455723 5.377840 7.513898 21 C 7.225829 9.252711 3.729499 4.819497 8.479056 22 C 7.968813 10.078009 4.867714 3.501292 9.177858 23 C 7.828999 10.035733 5.070847 2.586439 9.009756 24 C 6.910385 9.155479 4.228681 3.501695 8.107801 25 C 6.046810 8.245270 2.849258 4.820760 7.315605 26 C 3.623640 4.165874 4.410383 11.311541 4.260311 27 C 4.003181 4.542502 5.168116 11.525995 4.471504 28 C 4.966097 4.962064 6.510766 12.850465 5.126983 29 C 5.553815 5.069217 7.179009 13.910107 5.576116 30 C 5.283376 4.724783 6.658583 13.741118 5.402187 31 C 4.369189 4.260293 5.336468 12.503967 4.764680 32 H 2.094475 2.144664 6.881630 10.889334 1.077422 33 H 3.224400 2.146905 6.089167 12.468788 3.140440 34 H 3.495040 5.414592 1.963200 8.144244 4.741833 35 H 5.064016 5.867506 3.314920 10.914582 6.006632 36 H 7.349089 8.954158 3.340512 7.705569 8.580325 37 H 7.620706 9.509267 4.075691 5.620148 8.853923 38 H 8.837789 10.897212 5.825659 3.482906 10.014640 39 H 7.089145 9.347793 4.861877 3.484180 8.221139 40 H 5.505818 7.691375 2.492033 5.632210 6.768836 41 H 3.955940 4.916802 4.920307 10.751129 4.542640 42 H 6.465272 5.755121 8.247493 14.918030 6.342090 43 H 6.038615 5.194233 7.413562 14.630746 6.060935 44 H 3.283478 3.900039 3.763875 10.634542 4.106970 45 H 2.617351 4.195219 2.695301 8.931483 3.813696 46 H 5.622714 7.073827 2.924791 9.531946 6.710786 47 H 6.652386 7.841616 3.442789 10.485798 7.718591 48 H 5.881097 6.795666 4.132923 11.228206 6.762031 11 12 13 14 15 11 C 0.000000 12 C 2.505674 0.000000 13 C 3.438642 1.547836 0.000000 14 C 4.696111 2.528951 1.560260 0.000000 15 C 5.866513 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892055 2.503896 1.499626 2.477758 17 C 7.054463 4.644381 4.772406 3.903911 4.683096 18 C 6.703018 4.263465 4.238711 3.656580 4.326134 19 C 10.730476 8.836465 8.881920 8.881629 9.192066 20 C 7.544273 5.242718 5.250235 4.912797 5.438247 21 C 8.530551 6.309399 6.508906 6.131028 6.725368 22 C 9.484756 7.380776 7.568018 7.321325 7.829548 23 C 9.563935 7.548948 7.585642 7.508448 7.869256 24 C 8.698801 6.687595 6.542299 6.558376 6.808743 25 C 7.653021 5.487405 5.288094 5.200204 5.508553 26 C 3.288765 2.527656 1.516856 2.516161 3.004353 27 C 4.020707 3.635618 2.525752 3.555136 3.568257 28 C 4.601388 4.770871 3.793463 4.696253 4.572378 29 C 4.613941 5.106094 4.334196 5.072473 5.081259 30 C 3.982185 4.384115 3.832061 4.406650 4.702468 31 C 3.266580 3.082084 2.546941 3.133899 3.707952 32 H 3.122998 4.453789 5.119511 6.636156 7.564213 33 H 1.077247 2.824505 3.701102 4.708867 5.897285 34 H 4.702432 2.635696 1.919559 2.480669 3.010670 35 H 4.635098 2.753791 2.157522 1.089632 2.153933 36 H 7.919277 5.584647 5.822171 4.936932 5.688761 37 H 8.706189 6.488250 6.815099 6.306684 7.009531 38 H 10.310760 8.253288 8.534839 8.253686 8.805576 39 H 9.002636 7.132288 6.871213 7.025575 7.144402 40 H 7.111012 4.981204 4.553635 4.566510 4.736942 41 H 4.528496 3.894211 2.722211 3.780573 3.654794 42 H 5.437327 6.153095 5.413544 6.115784 6.037548 43 H 4.438207 5.042318 4.676273 5.095196 5.453675 44 H 2.639870 1.086321 2.183122 2.664027 4.134658 45 H 3.272779 1.087361 2.157212 2.846144 4.212733 46 H 6.182647 4.174694 2.771824 2.157773 1.088349 47 H 6.752658 4.686299 3.498573 2.163571 1.088366 48 H 5.817998 4.236220 2.805293 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715994 6.598283 5.684436 0.000000 20 C 3.586464 2.530831 1.466050 4.218460 0.000000 21 C 4.714120 3.015211 2.496380 3.708475 1.398863 22 C 5.964649 4.392503 3.763926 2.446765 2.417165 23 C 6.305762 5.195535 4.257384 1.427058 2.791403 24 C 5.521114 4.938250 3.753422 2.446631 2.417638 25 C 4.140471 3.761182 2.479054 3.709261 1.398248 26 C 3.835224 6.192038 5.723098 10.259295 6.735348 27 C 4.828301 7.188260 6.530930 10.535829 7.363977 28 C 6.071710 8.467159 7.875487 11.878807 8.740163 29 C 6.522819 8.911501 8.508109 12.900149 9.518448 30 C 5.828941 8.134678 7.910537 12.683256 9.047374 31 C 4.499866 6.781636 6.560178 11.427229 7.714897 32 H 7.058335 8.499264 7.730573 10.101924 8.036049 33 H 5.474579 7.183825 7.018327 11.441300 8.011401 34 H 2.471878 4.215823 3.205194 7.089142 3.804135 35 H 2.117587 4.259728 4.326705 9.774262 5.691187 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825316 2.718744 2.721929 4.570632 2.155746 38 H 6.851517 5.050517 4.634702 2.667380 3.396670 39 H 6.157498 5.875934 4.619398 2.667712 3.397195 40 H 3.756131 4.032366 2.676900 4.580455 2.144324 41 H 4.848313 7.103284 6.269602 9.803078 6.921662 42 H 7.580028 9.971264 9.580127 13.922521 10.586919 43 H 6.474262 8.683996 8.601409 13.555851 9.809058 44 H 3.044844 4.662676 4.599793 9.536121 5.744293 45 H 2.631259 3.929330 3.454790 7.854815 4.314330 46 H 2.745178 4.782786 4.140788 8.473158 5.014627 47 H 2.699152 4.526672 4.395804 9.381755 5.560715 48 H 3.427843 5.713716 5.375095 10.150615 6.475160 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015657 9.054198 9.000452 7.886287 6.675589 27 C 8.707168 9.619711 9.370666 8.140696 7.048277 28 C 10.084143 11.001215 10.734276 9.485971 8.414384 29 C 10.820534 11.834380 11.695278 10.506550 9.357655 30 C 10.279445 11.387140 11.408394 10.317646 9.086643 31 C 8.923391 10.050453 10.127082 9.085953 7.826847 32 H 8.961870 9.525508 9.241050 8.344373 7.703754 33 H 8.978493 10.028920 10.215478 9.381330 8.253550 34 H 5.150161 6.028414 5.845079 4.704544 3.519397 35 H 6.802331 8.064112 8.377915 7.511608 6.139757 36 H 2.910042 4.235257 5.267263 5.288771 4.294026 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287206 9.088063 8.706844 7.420454 6.425482 42 H 11.895115 12.900306 12.735451 11.527316 10.398116 43 H 10.990079 12.147996 12.254052 11.213287 9.952443 44 H 6.707672 7.877621 8.207187 7.446464 6.198605 45 H 5.309614 6.355458 6.568384 5.797479 4.631649 46 H 6.363185 7.338782 7.212675 6.061450 4.841758 47 H 6.749455 7.894698 8.044324 7.084283 5.783739 48 H 7.780920 8.868483 8.852789 7.736594 6.467052 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140999 5.140168 5.716619 6.264212 6.259607 33 H 3.391157 4.303453 4.732708 4.444591 3.555330 34 H 3.181806 3.591481 4.973150 5.854937 5.614966 35 H 2.709455 3.938097 4.876513 4.949467 4.038498 36 H 7.235015 8.256929 9.529084 9.938326 9.113063 37 H 8.325870 9.154289 10.513604 11.135327 10.472011 38 H 10.034646 10.646988 12.029391 12.830476 12.335089 39 H 8.102694 8.174868 9.471873 10.586625 10.537754 40 H 5.847149 6.099563 7.447760 8.446317 8.271523 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898334 4.196974 5.175513 5.236255 4.262817 45 H 3.443818 4.433357 5.668935 6.124812 5.451846 46 H 3.360043 3.611982 4.716916 5.485402 5.324394 47 H 3.996064 4.611343 5.522887 5.913109 5.448196 48 H 2.664159 3.039035 3.795495 4.215034 3.949995 31 32 33 34 35 31 C 0.000000 32 H 5.720986 0.000000 33 H 2.930104 4.152623 0.000000 34 H 4.416304 5.385341 5.244179 0.000000 35 H 2.803854 7.005399 4.399702 3.489748 0.000000 36 H 7.763241 9.346442 8.018285 5.252139 5.199635 37 H 9.097895 9.409743 9.050649 5.697495 6.828506 38 H 10.983869 10.346037 10.833158 7.058295 8.936544 39 H 9.378772 8.349725 9.754032 4.965094 8.038301 40 H 7.068479 7.169891 7.725764 2.692979 5.585120 41 H 3.358286 5.065764 5.002465 3.154098 4.414045 42 H 3.376724 6.948177 5.218321 6.904248 5.946841 43 H 2.129348 6.938602 3.783324 6.532513 4.530010 44 H 2.971422 5.153164 2.542300 3.533487 2.451457 45 H 4.131068 4.681257 3.705996 2.394674 3.255348 46 H 4.353226 7.438354 6.390412 2.554047 3.054014 47 H 4.500977 8.580181 6.691422 3.838807 2.508830 48 H 3.199619 7.596638 5.773554 3.653526 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264159 0.000000 38 H 4.686526 2.449513 0.000000 39 H 6.303700 4.943408 4.291269 0.000000 40 H 4.768306 4.285666 4.942265 2.466166 0.000000 41 H 8.176536 8.845147 10.139043 7.350631 5.424797 42 H 10.993523 12.213346 13.901172 11.568692 9.467844 43 H 9.609597 11.098041 13.062247 11.487172 9.183578 44 H 5.522781 6.718506 8.684814 7.984458 5.778491 45 H 4.826055 5.501488 7.205761 6.319788 4.273547 46 H 5.800399 6.802818 8.359013 6.286822 3.970109 47 H 5.429833 6.937275 8.818641 7.498618 5.131751 48 H 6.718296 8.072718 9.857297 7.990299 5.624748 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656850 6.245722 4.714964 0.000000 45 H 4.478137 7.181698 6.118548 1.767180 0.000000 46 H 3.372015 6.437110 6.187957 4.651483 4.331311 47 H 4.720725 6.816596 6.074775 4.767095 4.906069 48 H 3.316145 5.104177 4.705435 4.427652 4.776655 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389275 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971696739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573190666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000009 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000030 0.000005435 0.000002084 2 9 0.000002776 0.000004173 0.000001921 3 9 -0.000002534 -0.000002220 -0.000001179 4 8 -0.000001011 -0.000001281 -0.000000669 5 7 0.000004476 -0.000001130 -0.000000037 6 7 0.000004738 -0.000003673 -0.000000592 7 7 0.000006944 -0.000003194 -0.000000009 8 7 -0.000001383 0.000001166 0.000000453 9 7 -0.000003602 -0.000007200 -0.000003210 10 6 0.000005836 -0.000004308 -0.000001140 11 6 0.000006368 -0.000000425 0.000000492 12 6 0.000002861 0.000000330 0.000000605 13 6 0.000000286 0.000000606 0.000000339 14 6 -0.000001081 0.000003050 0.000000975 15 6 -0.000003824 0.000003303 0.000000753 16 6 -0.000000754 0.000002965 0.000001068 17 6 -0.000000228 0.000003721 0.000001331 18 6 -0.000001029 0.000001630 0.000000429 19 6 -0.000002977 -0.000005831 -0.000002476 20 6 -0.000001623 -0.000000279 -0.000000311 21 6 -0.000000927 -0.000000090 -0.000000292 22 6 -0.000001531 -0.000001847 -0.000000892 23 6 -0.000002619 -0.000003897 -0.000001825 24 6 -0.000003288 -0.000004058 -0.000002082 25 6 -0.000002924 -0.000002228 -0.000001248 26 6 0.000000197 0.000000892 0.000000406 27 6 -0.000001053 -0.000000805 -0.000000535 28 6 -0.000001271 -0.000000607 -0.000000331 29 6 -0.000000003 0.000001086 0.000000411 30 6 0.000001430 0.000002693 0.000001134 31 6 0.000001306 0.000002695 0.000001117 32 1 0.000006235 -0.000006424 -0.000001605 33 1 0.000006559 0.000000821 0.000001238 34 1 -0.000001292 -0.000001129 -0.000000546 35 1 -0.000000131 0.000004606 0.000001708 36 1 0.000000075 0.000004589 0.000001707 37 1 0.000000103 0.000001358 0.000000543 38 1 -0.000000847 -0.000001772 -0.000000727 39 1 -0.000004248 -0.000005620 -0.000002696 40 1 -0.000003361 -0.000002425 -0.000001339 41 1 -0.000002155 -0.000002120 -0.000001088 42 1 -0.000000101 0.000001119 0.000000430 43 1 0.000002392 0.000004048 0.000001868 44 1 0.000003821 0.000002269 0.000001330 45 1 0.000002995 0.000000057 0.000000521 46 1 -0.000004789 0.000001710 0.000000027 47 1 -0.000004763 0.000004835 0.000001204 48 1 -0.000004018 0.000003410 0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007200 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000072 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= -1.18D-11 DEPred=-1.25D-11 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-9.61175742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30112 0.69888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 0.00000 -0.00000 2.49166 R13 2.45944 0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 -0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 0.00000 -0.00000 2.64230 R35 2.60988 0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 -0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 -0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60856 0.00000 -0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 -0.00000 0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 0.00000 0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 -0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 -0.00000 0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 -0.00000 0.00000 -0.00000 1.91831 A34 1.92630 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 0.00000 -0.00000 1.98582 A40 2.15074 -0.00000 -0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 -0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 -0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 -0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 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0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.235417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902430 8.102900 6.706432 2 9 0 -1.699290 11.030180 3.033299 3 9 0 2.320457 9.171565 -0.074972 4 8 0 1.177588 8.315622 4.491156 5 7 0 1.079816 11.286300 4.981164 6 7 0 2.364976 11.070309 5.328414 7 7 0 2.159974 13.023997 4.212448 8 7 0 -0.480229 7.326215 6.511738 9 7 0 3.576360 4.014559 12.029161 10 6 0 2.968576 12.139624 4.847000 11 6 0 0.978600 12.447413 4.314591 12 6 0 0.046867 10.313655 5.240525 13 6 0 0.063545 9.133612 4.239017 14 6 0 -1.257823 8.318814 4.395545 15 6 0 -1.261702 7.089061 3.486863 16 6 0 -1.427502 7.895023 5.824002 17 6 0 -2.170432 7.374869 8.072042 18 6 0 -0.877053 7.027937 7.795433 19 6 0 2.820366 4.524921 11.313502 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208758 6.272172 10.078876 22 6 0 0.686842 5.661158 10.934427 23 6 0 1.889664 5.153210 10.432854 24 6 0 2.180733 5.263773 9.070519 25 6 0 1.275233 5.874526 8.223236 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221030 9.172609 1.994439 28 6 0 1.316988 9.629085 0.693069 29 6 0 0.422675 10.534026 0.153051 30 6 0 -0.605855 11.000335 0.960002 31 6 0 -0.699054 10.542210 2.258815 32 1 0 4.029045 12.289131 4.964861 33 1 0 0.039474 12.822849 3.943713 34 1 0 0.993771 7.855483 5.327948 35 1 0 -2.085065 8.974362 4.124941 36 1 0 -2.727304 7.232123 8.981722 37 1 0 -1.126449 6.675118 10.482852 38 1 0 0.465433 5.580162 11.988539 39 1 0 3.109632 4.870290 8.684105 40 1 0 1.494042 5.954930 7.169048 41 1 0 1.937979 8.466354 2.381144 42 1 0 0.532964 10.865622 -0.868452 43 1 0 -1.330837 11.713227 0.596380 44 1 0 -0.907614 10.831390 5.208772 45 1 0 0.198742 9.920700 6.242959 46 1 0 -0.410898 6.452189 3.721444 47 1 0 -2.176921 6.517078 3.627401 48 1 0 -1.196959 7.386872 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848548 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647499 4.215519 4.784173 0.000000 5 N 5.382274 3.403411 5.619236 3.012407 0.000000 6 N 6.200808 4.667700 5.727459 3.114352 1.348655 7 N 7.487662 4.501068 5.766192 4.817837 2.185693 8 N 2.551119 5.225419 7.391475 2.794644 4.523127 9 N 9.328489 12.568889 13.216734 9.004153 10.430015 10 C 7.363515 5.129264 5.784051 4.237600 2.076915 11 C 6.297467 3.289583 5.639151 4.140346 1.342665 12 C 3.966696 2.904190 5.893054 2.414998 1.442322 13 C 3.993434 2.856276 4.868839 1.404910 2.493523 14 C 2.844565 3.066286 5.789369 2.437290 3.822759 15 C 3.753063 3.991193 5.464006 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956328 4.300905 17 C 1.711941 6.242772 9.474706 4.991693 5.951213 18 C 2.538429 6.274706 8.761420 4.098528 5.466544 19 C 8.171746 11.458946 12.310100 7.975747 9.425724 20 C 3.975516 7.546845 9.489551 4.772251 6.241998 21 C 4.688370 8.631366 10.858362 6.109031 7.265574 22 C 6.059779 9.846210 11.670413 6.985897 8.199878 23 C 6.749153 10.108055 11.258205 6.768433 8.245700 24 C 6.283956 9.206197 9.946375 5.593805 7.362451 25 C 4.971842 7.897088 8.990173 4.460595 6.311618 26 C 5.203816 2.363852 3.615359 2.349413 2.870373 27 C 6.352171 3.613594 2.343332 2.640058 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603300 29 C 7.740381 3.611749 2.347312 4.930554 4.930358 30 C 6.833070 2.344152 3.602620 4.780941 4.369555 31 C 5.530497 1.355880 4.054957 3.669173 3.336051 32 H 8.282690 6.174926 6.167529 4.913652 3.115106 33 H 6.210099 2.658160 5.889362 4.680822 2.125935 34 H 4.140268 4.753597 5.716967 0.972490 3.449372 35 H 2.844579 2.359426 6.089892 3.348575 4.011814 36 H 2.442512 7.132025 10.548224 6.048747 6.850911 37 H 4.410671 8.648153 11.383367 6.625727 7.509938 38 H 6.753322 10.704440 12.722719 8.012531 9.057636 39 H 7.106747 9.643733 9.790056 5.760549 7.680958 40 H 4.914953 7.284226 7.969036 3.583869 5.777710 41 H 6.501522 4.497581 2.583818 2.247903 3.930476 42 H 8.764328 4.498188 2.587387 5.970213 5.890164 43 H 7.268914 2.557516 4.499190 5.745015 5.021937 44 H 3.696882 2.323564 6.410414 3.345464 2.051494 45 H 3.624427 3.890423 6.706648 2.569675 2.057494 46 H 4.224066 4.805362 5.409998 2.566735 5.213229 47 H 3.538591 4.577027 6.401584 3.903020 5.931652 48 H 4.648410 3.725023 4.678878 3.271174 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687461 0.000000 9 N 9.805666 12.011542 7.606901 0.000000 10 C 1.318912 1.355953 6.150977 10.861378 0.000000 11 C 2.201429 1.318532 5.760409 11.720750 2.082834 12 C 2.440057 3.587216 3.289166 9.910677 3.467767 13 C 3.199088 4.419368 2.954257 9.961472 4.224329 14 C 4.643882 5.818385 2.463367 10.008399 5.715318 15 C 5.691611 6.888963 3.133179 10.287384 6.727066 16 C 4.971010 6.463239 1.301480 8.865700 6.188431 17 C 6.461710 8.097007 2.300805 7.744424 7.714480 18 C 5.739138 7.616695 1.376340 6.843815 7.043541 19 C 8.880922 11.094836 6.465146 1.159381 9.991063 20 C 6.218558 8.288062 2.455723 5.377841 7.513910 21 C 7.225864 9.252729 3.729501 4.819497 8.479090 22 C 7.968842 10.078022 4.867715 3.501292 9.177887 23 C 7.829004 10.035727 5.070848 2.586439 9.009762 24 C 6.910366 9.155456 4.228681 3.501696 8.107783 25 C 6.046792 8.245249 2.849258 4.820761 7.315589 26 C 3.623619 4.165873 4.410382 11.311540 4.260295 27 C 4.003156 4.542507 5.168118 11.526002 4.471487 28 C 4.966067 4.962065 6.510768 12.850473 5.126957 29 C 5.553784 5.069208 7.179010 13.910111 5.576084 30 C 5.283347 4.724767 6.658582 13.741116 5.402156 31 C 4.369166 4.260281 5.336466 12.503962 4.764656 32 H 2.094475 2.144663 6.881636 10.889344 1.077422 33 H 3.224400 2.146905 6.089157 12.468762 3.140440 34 H 3.495041 5.414601 1.963201 8.144245 4.741839 35 H 5.064011 5.867500 3.314919 10.914581 6.006625 36 H 7.349126 8.954176 3.340512 7.705569 8.580359 37 H 7.620760 9.509301 4.075693 5.620148 8.853976 38 H 8.837830 10.897235 5.825661 3.482905 10.014682 39 H 7.089105 9.347754 4.861877 3.484181 8.221101 40 H 5.505776 7.691337 2.492032 5.632210 6.768796 41 H 3.955920 4.916815 4.920311 10.751140 4.542630 42 H 6.465239 5.755110 8.247495 14.918035 6.342056 43 H 6.038586 5.194211 7.413560 14.630741 6.060903 44 H 3.283480 3.900036 3.763859 10.634516 4.106971 45 H 2.617358 4.195218 2.695292 8.931458 3.813700 46 H 5.622709 7.073834 2.924802 9.531969 6.710786 47 H 6.652382 7.841616 3.442799 10.485820 7.718588 48 H 5.881085 6.795667 4.132930 11.228224 6.762021 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503897 1.499627 2.477758 17 C 7.054470 4.644391 4.772411 3.903911 4.683091 18 C 6.703016 4.263463 4.238712 3.656581 4.326137 19 C 10.730459 8.836447 8.881916 8.881632 9.192082 20 C 7.544267 5.242710 5.250235 4.912799 5.438256 21 C 8.530557 6.309403 6.508912 6.131030 6.725372 22 C 9.484757 7.380774 7.568022 7.321328 7.829555 23 C 9.563921 7.548932 7.585640 7.508451 7.869270 24 C 8.698774 6.687567 6.542290 6.558379 6.808763 25 C 7.652996 5.487378 5.288084 5.200205 5.508571 26 C 3.288774 2.527655 1.516856 2.516161 3.004353 27 C 4.020723 3.635617 2.525752 3.555136 3.568258 28 C 4.601402 4.770870 3.793463 4.696253 4.572380 29 C 4.613948 5.106093 4.334196 5.072474 5.081261 30 C 3.982185 4.384113 3.832061 4.406651 4.702471 31 C 3.266579 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119506 6.636152 7.564206 33 H 1.077247 2.824506 3.701115 4.708870 5.897296 34 H 4.702440 2.635693 1.919558 2.480670 3.010673 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919286 5.584660 5.822177 4.936931 5.688754 37 H 8.706209 6.488267 6.815112 6.306687 7.009529 38 H 10.310769 8.253293 8.534846 8.253689 8.805581 39 H 9.002597 7.132250 6.871198 7.025577 7.144426 40 H 7.110974 4.981164 4.553616 4.566512 4.736968 41 H 4.528516 3.894211 2.722211 3.780573 3.654794 42 H 5.437333 6.153093 5.413544 6.115784 6.037551 43 H 4.438200 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183122 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846148 4.212736 46 H 6.182657 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236220 2.805293 2.165414 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715995 6.598283 5.684437 0.000000 20 C 3.586464 2.530831 1.466050 4.218460 0.000000 21 C 4.714120 3.015209 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446765 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192041 5.723099 10.259295 6.735349 27 C 4.828302 7.188264 6.530934 10.535835 7.363982 28 C 6.071711 8.467162 7.875491 11.878815 8.740168 29 C 6.522820 8.911504 8.508111 12.900153 9.518450 30 C 5.828942 8.134680 7.910537 12.683254 9.047373 31 C 4.499866 6.781638 6.560178 11.427225 7.714895 32 H 7.058344 8.499298 7.730595 10.101936 8.036069 33 H 5.474575 7.183820 7.018316 11.441275 8.011386 34 H 2.471881 4.215830 3.205198 7.089144 3.804138 35 H 2.117586 4.259727 4.326705 9.774262 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825316 2.718741 2.721929 4.570632 2.155747 38 H 6.851517 5.050515 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032369 2.676901 4.580455 2.144324 41 H 4.848315 7.103289 6.269608 9.803088 6.921670 42 H 7.580029 9.971266 9.580129 13.922526 10.586922 43 H 6.474262 8.683997 8.601408 13.555846 9.809056 44 H 3.044839 4.662677 4.599782 9.536096 5.744276 45 H 2.631266 3.929349 3.454792 7.854792 4.314321 46 H 2.745178 4.782782 4.140793 8.473180 5.014638 47 H 2.699151 4.526663 4.395807 9.381776 5.560725 48 H 3.427843 5.713712 5.375098 10.150632 6.475168 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015664 9.054204 9.000452 7.886281 6.675582 27 C 8.707178 9.619721 9.370672 8.140697 7.048277 28 C 10.084152 11.001225 10.734283 9.485973 8.414385 29 C 10.820541 11.834386 11.695281 10.506549 9.357654 30 C 10.279448 11.387143 11.408392 10.317640 9.086637 31 C 8.923394 10.050454 10.127078 9.085945 7.826839 32 H 8.961915 9.525549 9.241065 8.344360 7.703743 33 H 8.978486 10.028908 10.215455 9.381299 8.253521 34 H 5.150171 6.028423 5.845081 4.704539 3.519390 35 H 6.802331 8.064112 8.377914 7.511608 6.139756 36 H 2.910039 4.235255 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136548 1.079655 41 H 8.287219 9.088076 8.706854 7.420458 6.425484 42 H 11.895122 12.900314 12.735455 11.527316 10.398115 43 H 10.990081 12.147996 12.254048 11.213279 9.952436 44 H 6.707665 7.877609 8.207163 7.446431 6.198574 45 H 5.309620 6.355456 6.568364 5.797444 4.631615 46 H 6.363191 7.338793 7.212694 6.061475 4.841782 47 H 6.749457 7.894705 8.044342 7.084310 5.783765 48 H 7.780924 8.868491 8.852804 7.736614 6.467069 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140978 5.140142 5.716582 6.264169 6.259568 33 H 3.391181 4.303486 4.732743 4.444623 3.555353 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038498 36 H 7.235019 8.256934 9.529087 9.938328 9.113065 37 H 8.325882 9.154303 10.513617 11.135337 10.472019 38 H 10.034654 10.647001 12.029404 12.830486 12.335094 39 H 8.102683 8.174864 9.471872 10.586620 10.537744 40 H 5.847137 6.099555 7.447756 8.446311 8.271513 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175516 5.236259 4.262821 45 H 3.443817 4.433354 5.668932 6.124810 5.451845 46 H 3.360044 3.611983 4.716918 5.485405 5.324397 47 H 3.996065 4.611343 5.522888 5.913111 5.448198 48 H 2.664159 3.039035 3.795497 4.215037 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720957 0.000000 33 H 2.930123 4.152623 0.000000 34 H 4.416303 5.385346 5.244188 0.000000 35 H 2.803854 7.005391 4.399700 3.489749 0.000000 36 H 7.763244 9.346484 8.018280 5.252147 5.199634 37 H 9.097904 9.409808 9.050652 5.697511 6.828506 38 H 10.983874 10.346093 10.833152 7.058307 8.936543 39 H 9.378759 8.349689 9.753993 4.965082 8.038300 40 H 7.068465 7.169853 7.725728 2.692958 5.585120 41 H 3.358286 5.065745 5.002498 3.154100 4.414044 42 H 3.376724 6.948130 5.218352 6.904249 5.946841 43 H 2.129348 6.938561 3.783339 6.532513 4.530010 44 H 2.971426 5.153165 2.542294 3.533481 2.451456 45 H 4.131068 4.681263 3.705991 2.394668 3.255355 46 H 4.353228 7.438352 6.390426 2.554052 3.054014 47 H 4.500979 8.580176 6.691428 3.838811 2.508830 48 H 3.199622 7.596624 5.773570 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264152 0.000000 38 H 4.686522 2.449512 0.000000 39 H 6.303702 4.943408 4.291269 0.000000 40 H 4.768309 4.285667 4.942264 2.466166 0.000000 41 H 8.176542 8.845164 10.139060 7.350630 5.424791 42 H 10.993525 12.213356 13.901182 11.568689 9.467839 43 H 9.609599 11.098047 13.062250 11.487161 9.183567 44 H 5.522784 6.718512 8.684808 7.984417 5.778451 45 H 4.826077 5.501511 7.205767 6.319740 4.273497 46 H 5.800393 6.802818 8.359021 6.286854 3.970143 47 H 5.429821 6.937266 8.818643 7.498654 5.131787 48 H 6.718289 8.072717 9.857302 7.990323 5.624771 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714967 0.000000 45 H 4.478134 7.181696 6.118548 1.767179 0.000000 46 H 3.372016 6.437113 6.187960 4.651481 4.331312 47 H 4.720725 6.816599 6.074778 4.767092 4.906074 48 H 3.316144 5.104179 4.705438 4.427652 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972331785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573825687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000007 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2834 1533. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2397 2156. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000056 0.000005415 0.000002058 2 9 0.000002794 0.000004147 0.000001934 3 9 -0.000002530 -0.000002219 -0.000001180 4 8 -0.000001003 -0.000001280 -0.000000617 5 7 0.000004472 -0.000001251 0.000000148 6 7 0.000004432 -0.000003556 -0.000000744 7 7 0.000007157 -0.000002987 -0.000000120 8 7 -0.000001419 0.000001185 0.000000305 9 7 -0.000003586 -0.000007215 -0.000003224 10 6 0.000005938 -0.000004377 -0.000000988 11 6 0.000006186 -0.000000825 0.000000480 12 6 0.000002963 0.000000523 0.000000601 13 6 0.000000264 0.000000791 0.000000336 14 6 -0.000001064 0.000003046 0.000001003 15 6 -0.000003834 0.000003267 0.000000730 16 6 -0.000000832 0.000003004 0.000001036 17 6 -0.000000234 0.000003778 0.000001392 18 6 -0.000001085 0.000001592 0.000000476 19 6 -0.000003020 -0.000005815 -0.000002473 20 6 -0.000001610 -0.000000277 -0.000000345 21 6 -0.000000887 -0.000000112 -0.000000191 22 6 -0.000001464 -0.000001860 -0.000000881 23 6 -0.000002671 -0.000003862 -0.000001833 24 6 -0.000003327 -0.000004071 -0.000002070 25 6 -0.000002860 -0.000002277 -0.000001246 26 6 0.000000157 0.000000886 0.000000361 27 6 -0.000001150 -0.000000763 -0.000000450 28 6 -0.000001271 -0.000000587 -0.000000405 29 6 0.000000016 0.000001067 0.000000413 30 6 0.000001387 0.000002683 0.000001203 31 6 0.000001431 0.000002565 0.000001140 32 1 0.000006264 -0.000006399 -0.000001589 33 1 0.000006550 0.000000871 0.000001196 34 1 -0.000001266 -0.000001127 -0.000000589 35 1 -0.000000104 0.000004575 0.000001714 36 1 0.000000074 0.000004576 0.000001729 37 1 0.000000090 0.000001399 0.000000545 38 1 -0.000000833 -0.000001752 -0.000000760 39 1 -0.000004262 -0.000005638 -0.000002696 40 1 -0.000003377 -0.000002438 -0.000001357 41 1 -0.000002142 -0.000002117 -0.000001078 42 1 -0.000000094 0.000001117 0.000000424 43 1 0.000002374 0.000004061 0.000001851 44 1 0.000003905 0.000002242 0.000001359 45 1 0.000002984 0.000000056 0.000000427 46 1 -0.000004805 0.000001719 0.000000016 47 1 -0.000004754 0.000004843 0.000001206 48 1 -0.000004011 0.000003396 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007215 RMS 0.000002681 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 0.000000018 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -3.64D-12 DEPred=-3.24D-11 R= 1.12D-01 Trust test= 1.12D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.02365024D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 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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=-1.003625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102892 6.706429 2 9 0 -1.699286 11.030184 3.033304 3 9 0 2.320451 9.171564 -0.074976 4 8 0 1.177587 8.315616 4.491152 5 7 0 1.079822 11.286296 4.981163 6 7 0 2.364984 11.070301 5.328401 7 7 0 2.159976 13.023996 4.212447 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576361 4.014570 12.029169 10 6 0 2.968582 12.139618 4.846988 11 6 0 0.978602 12.447413 4.314596 12 6 0 0.046873 10.313651 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261707 7.089062 3.486862 16 6 0 -1.427502 7.895022 5.824002 17 6 0 -2.170436 7.374861 8.072039 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820367 4.524929 11.313508 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208765 6.272163 10.078874 22 6 0 0.686835 5.661151 10.934428 23 6 0 1.889664 5.153216 10.432858 24 6 0 2.180739 5.263788 9.070525 25 6 0 1.275238 5.874538 8.223240 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221028 9.172608 1.994437 28 6 0 1.316985 9.629085 0.693067 29 6 0 0.422673 10.534030 0.153052 30 6 0 -0.605854 11.000340 0.960006 31 6 0 -0.699053 10.542213 2.258818 32 1 0 4.029052 12.289122 4.964842 33 1 0 0.039474 12.822852 3.943727 34 1 0 0.993771 7.855479 5.327945 35 1 0 -2.085065 8.974364 4.124943 36 1 0 -2.727309 7.232111 8.981717 37 1 0 -1.126462 6.675098 10.482848 38 1 0 0.465421 5.580148 11.988537 39 1 0 3.109644 4.870315 8.684113 40 1 0 1.494053 5.954949 7.169054 41 1 0 1.937976 8.466350 2.381139 42 1 0 0.532962 10.865628 -0.868450 43 1 0 -1.330835 11.713235 0.596386 44 1 0 -0.907608 10.831387 5.208777 45 1 0 0.198751 9.920695 6.242959 46 1 0 -0.410904 6.452188 3.721441 47 1 0 -2.176927 6.517081 3.627400 48 1 0 -1.196965 7.386876 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647502 4.215518 4.784173 0.000000 5 N 5.382283 3.403408 5.619235 3.012409 0.000000 6 N 6.200820 4.667694 5.727449 3.114351 1.348655 7 N 7.487670 4.501063 5.766193 4.817842 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523125 9 N 9.328489 12.568885 13.216740 9.004155 10.430009 10 C 7.363525 5.129257 5.784043 4.237602 2.076915 11 C 6.297473 3.289579 5.639157 4.140351 1.342665 12 C 3.966704 2.904190 5.893054 2.414999 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753058 3.991194 5.464006 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300906 17 C 1.711941 6.242773 9.474707 4.991696 5.951220 18 C 2.538429 6.274705 8.761422 4.098529 5.466546 19 C 8.171746 11.458943 12.310106 7.975749 9.425719 20 C 3.975516 7.546843 9.489554 4.772252 6.241997 21 C 4.688369 8.631366 10.858368 6.109035 7.265580 22 C 6.059779 9.846209 11.670419 6.985901 8.199882 23 C 6.749153 10.108052 11.258210 6.768434 8.245696 24 C 6.283957 9.206191 9.946378 5.593802 7.362439 25 C 4.971843 7.897083 8.990175 4.460592 6.311607 26 C 5.203818 2.363852 3.615359 2.349413 2.870372 27 C 6.352173 3.613594 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603299 29 C 7.740382 3.611749 2.347312 4.930554 4.930355 30 C 6.833071 2.344152 3.602620 4.780941 4.369551 31 C 5.530499 1.355880 4.054957 3.669173 3.336048 32 H 8.282702 6.174918 6.167516 4.913653 3.115106 33 H 6.210102 2.658160 5.889375 4.680828 2.125935 34 H 4.140271 4.753597 5.716968 0.972490 3.449373 35 H 2.844579 2.359426 6.089891 3.348575 4.011813 36 H 2.442512 7.132027 10.548226 6.048750 6.850920 37 H 4.410670 8.648155 11.383374 6.625734 7.509951 38 H 6.753322 10.704440 12.722726 8.012537 9.057644 39 H 7.106748 9.643725 9.790057 5.760544 7.680940 40 H 4.914954 7.284219 7.969035 3.583861 5.777692 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890161 43 H 7.268915 2.557516 4.499190 5.745015 5.021933 44 H 3.696888 2.323565 6.410416 3.345464 2.051494 45 H 3.624439 3.890423 6.706647 2.569674 2.057495 46 H 4.224062 4.805362 5.409999 2.566734 5.213230 47 H 3.538583 4.577028 6.401584 3.903019 5.931652 48 H 4.648406 3.725024 4.678878 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687459 0.000000 9 N 9.805665 12.011537 7.606902 0.000000 10 C 1.318912 1.355953 6.150978 10.861377 0.000000 11 C 2.201429 1.318532 5.760406 11.720743 2.082834 12 C 2.440057 3.587216 3.289162 9.910670 3.467768 13 C 3.199085 4.419369 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691609 6.888964 3.133182 10.287391 6.727065 16 C 4.971013 6.463241 1.301480 8.865701 6.188433 17 C 6.461722 8.097014 2.300805 7.744424 7.714491 18 C 5.739145 7.616698 1.376340 6.843815 7.043547 19 C 8.880921 11.094832 6.465147 1.159381 9.991062 20 C 6.218562 8.288062 2.455723 5.377841 7.513915 21 C 7.225878 9.252737 3.729501 4.819497 8.479104 22 C 7.968853 10.078028 4.867716 3.501292 9.177899 23 C 7.829004 10.035724 5.070848 2.586439 9.009763 24 C 6.910357 9.155445 4.228682 3.501696 8.107774 25 C 6.046784 8.245239 2.849258 4.820761 7.315581 26 C 3.623612 4.165873 4.410382 11.311541 4.260289 27 C 4.003148 4.542508 5.168119 11.526005 4.471481 28 C 4.966057 4.962065 6.510769 12.850477 5.126949 29 C 5.553773 5.069205 7.179010 13.910113 5.576074 30 C 5.283337 4.724762 6.658581 13.741116 5.402146 31 C 4.369158 4.260277 5.336465 12.503961 4.764648 32 H 2.094475 2.144663 6.881638 10.889346 1.077422 33 H 3.224400 2.146904 6.089153 12.468752 3.140440 34 H 3.495040 5.414604 1.963202 8.144246 4.741840 35 H 5.064010 5.867498 3.314919 10.914581 6.006623 36 H 7.349141 8.954185 3.340512 7.705569 8.580372 37 H 7.620782 9.509316 4.075694 5.620148 8.853997 38 H 8.837846 10.897245 5.825661 3.482906 10.014698 39 H 7.089087 9.347736 4.861877 3.484181 8.221083 40 H 5.505756 7.691320 2.492032 5.632210 6.768778 41 H 3.955913 4.916819 4.920312 10.751145 4.542627 42 H 6.465228 5.755106 8.247495 14.918038 6.342045 43 H 6.038577 5.194204 7.413560 14.630739 6.060892 44 H 3.283481 3.900036 3.763853 10.634506 4.106971 45 H 2.617360 4.195219 2.695288 8.931449 3.813702 46 H 5.622707 7.073836 2.924806 9.531978 6.710785 47 H 6.652381 7.841616 3.442803 10.485828 7.718586 48 H 5.881080 6.795666 4.132933 11.228231 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892057 2.503898 1.499627 2.477758 17 C 7.054474 4.644396 4.772414 3.903911 4.683089 18 C 6.703016 4.263463 4.238713 3.656581 4.326138 19 C 10.730452 8.836440 8.881915 8.881634 9.192089 20 C 7.544264 5.242706 5.250234 4.912799 5.438259 21 C 8.530560 6.309405 6.508915 6.131031 6.725373 22 C 9.484759 7.380774 7.568024 7.321329 7.829558 23 C 9.563915 7.548926 7.585639 7.508452 7.869276 24 C 8.698762 6.687555 6.542286 6.558380 6.808771 25 C 7.652985 5.487366 5.288079 5.200206 5.508579 26 C 3.288777 2.527655 1.516856 2.516161 3.004353 27 C 4.020728 3.635617 2.525752 3.555136 3.568258 28 C 4.601407 4.770870 3.793463 4.696253 4.572380 29 C 4.613950 5.106093 4.334196 5.072474 5.081262 30 C 3.982185 4.384113 3.832061 4.406651 4.702471 31 C 3.266579 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701119 4.708872 5.897300 34 H 4.702442 2.635691 1.919558 2.480671 3.010675 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919291 5.584665 5.822180 4.936931 5.688751 37 H 8.706218 6.488275 6.815117 6.306688 7.009527 38 H 10.310774 8.253295 8.534850 8.253690 8.805582 39 H 9.002579 7.132234 6.871192 7.025578 7.144437 40 H 7.110957 4.981148 4.553609 4.566513 4.736978 41 H 4.528522 3.894212 2.722211 3.780573 3.654793 42 H 5.437335 6.153093 5.413544 6.115784 6.037551 43 H 4.438198 5.042316 4.676273 5.095197 5.453678 44 H 2.639865 1.086321 2.183122 2.664023 4.134655 45 H 3.272775 1.087361 2.157213 2.846150 4.212737 46 H 6.182659 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818006 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427058 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828302 7.188266 6.530936 10.535838 7.363984 28 C 6.071711 8.467163 7.875492 11.878818 8.740170 29 C 6.522820 8.911505 8.508112 12.900155 9.518451 30 C 5.828942 8.134681 7.910537 12.683254 9.047373 31 C 4.499867 6.781639 6.560178 11.427223 7.714895 32 H 7.058347 8.499311 7.730603 10.101939 8.036076 33 H 5.474574 7.183820 7.018313 11.441266 8.011380 34 H 2.471882 4.215833 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803093 6.921673 42 H 7.580029 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683998 8.601408 13.555845 9.809055 44 H 3.044837 4.662679 4.599779 9.536086 5.744270 45 H 2.631269 3.929357 3.454792 7.854783 4.314317 46 H 2.745179 4.782780 4.140795 8.473188 5.014643 47 H 2.699151 4.526659 4.395808 9.381784 5.560729 48 H 3.427843 5.713709 5.375100 10.150639 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015666 9.054206 9.000452 7.886279 6.675580 27 C 8.707182 9.619726 9.370674 8.140697 7.048276 28 C 10.084157 11.001229 10.734286 9.485973 8.414385 29 C 10.820544 11.834390 11.695282 10.506549 9.357653 30 C 10.279450 11.387145 11.408392 10.317638 9.086635 31 C 8.923396 10.050455 10.127077 9.085941 7.826835 32 H 8.961932 9.525564 9.241069 8.344353 7.703736 33 H 8.978485 10.028905 10.215447 9.381286 8.253509 34 H 5.150176 6.028427 5.845082 4.704536 3.519387 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910038 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287224 9.088082 8.706858 7.420460 6.425485 42 H 11.895125 12.900317 12.735457 11.527316 10.398115 43 H 10.990082 12.147996 12.254047 11.213276 9.952432 44 H 6.707664 7.877605 8.207154 7.446418 6.198561 45 H 5.309623 6.355455 6.568356 5.797429 4.631600 46 H 6.363194 7.338797 7.212702 6.061486 4.841792 47 H 6.749457 7.894707 8.044349 7.084321 5.783775 48 H 7.780925 8.868494 8.852810 7.736622 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140970 5.140133 5.716569 6.264155 6.259555 33 H 3.391189 4.303497 4.732755 4.444633 3.555361 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038498 36 H 7.235021 8.256935 9.529088 9.938329 9.113066 37 H 8.325887 9.154309 10.513623 11.135342 10.472023 38 H 10.034658 10.647006 12.029409 12.830490 12.335097 39 H 8.102679 8.174862 9.471871 10.586618 10.537740 40 H 5.847131 6.099552 7.447753 8.446308 8.271509 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668931 6.124809 5.451845 46 H 3.360044 3.611983 4.716918 5.485406 5.324398 47 H 3.996065 4.611343 5.522888 5.913111 5.448199 48 H 2.664159 3.039035 3.795497 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720947 0.000000 33 H 2.930129 4.152623 0.000000 34 H 4.416303 5.385348 5.244191 0.000000 35 H 2.803854 7.005389 4.399700 3.489749 0.000000 36 H 7.763245 9.346500 8.018280 5.252150 5.199633 37 H 9.097908 9.409834 9.050656 5.697517 6.828507 38 H 10.983876 10.346115 10.833151 7.058312 8.936543 39 H 9.378754 8.349671 9.753977 4.965077 8.038300 40 H 7.068460 7.169834 7.725712 2.692950 5.585120 41 H 3.358287 5.065739 5.002509 3.154101 4.414044 42 H 3.376724 6.948114 5.218363 6.904249 5.946840 43 H 2.129348 6.938547 3.783344 6.532513 4.530010 44 H 2.971427 5.153165 2.542292 3.533479 2.451455 45 H 4.131068 4.681265 3.705989 2.394666 3.255357 46 H 4.353229 7.438350 6.390431 2.554054 3.054014 47 H 4.500979 8.580174 6.691430 3.838813 2.508830 48 H 3.199622 7.596618 5.773575 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264149 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303703 4.943408 4.291269 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845171 10.139067 7.350630 5.424789 42 H 10.993526 12.213361 13.901186 11.568688 9.467837 43 H 9.609599 11.098050 13.062251 11.487156 9.183562 44 H 5.522787 6.718516 8.684807 7.984401 5.778435 45 H 4.826086 5.501521 7.205770 6.319721 4.273476 46 H 5.800390 6.802818 8.359024 6.286867 3.970157 47 H 5.429816 6.937262 8.818643 7.498668 5.131802 48 H 6.718286 8.072716 9.857304 7.990334 5.624781 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245727 4.714969 0.000000 45 H 4.478133 7.181695 6.118548 1.767179 0.000000 46 H 3.372016 6.437113 6.187961 4.651480 4.331313 47 H 4.720724 6.816599 6.074778 4.767091 4.906076 48 H 3.316144 5.104180 4.705439 4.427652 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972194901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573688802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000068 0.000005411 0.000002069 2 9 0.000002778 0.000004145 0.000001954 3 9 -0.000002562 -0.000002202 -0.000001154 4 8 -0.000000989 -0.000001242 -0.000000607 5 7 0.000004515 -0.000001152 0.000000157 6 7 0.000004500 -0.000003602 -0.000000753 7 7 0.000007014 -0.000003004 -0.000000130 8 7 -0.000001391 0.000001169 0.000000298 9 7 -0.000003591 -0.000007207 -0.000003234 10 6 0.000005920 -0.000004457 -0.000000916 11 6 0.000006191 -0.000000775 0.000000389 12 6 0.000003007 0.000000532 0.000000613 13 6 0.000000265 0.000000717 0.000000337 14 6 -0.000001069 0.000003061 0.000000998 15 6 -0.000003846 0.000003268 0.000000727 16 6 -0.000000871 0.000003018 0.000001031 17 6 -0.000000274 0.000003808 0.000001409 18 6 -0.000001065 0.000001589 0.000000429 19 6 -0.000003014 -0.000005827 -0.000002451 20 6 -0.000001603 -0.000000292 -0.000000296 21 6 -0.000000898 -0.000000100 -0.000000217 22 6 -0.000001499 -0.000001844 -0.000000867 23 6 -0.000002647 -0.000003869 -0.000001868 24 6 -0.000003319 -0.000004076 -0.000002093 25 6 -0.000002861 -0.000002279 -0.000001238 26 6 0.000000200 0.000000851 0.000000364 27 6 -0.000001137 -0.000000770 -0.000000462 28 6 -0.000001205 -0.000000636 -0.000000412 29 6 0.000000001 0.000001078 0.000000419 30 6 0.000001363 0.000002706 0.000001182 31 6 0.000001394 0.000002594 0.000001129 32 1 0.000006302 -0.000006398 -0.000001573 33 1 0.000006557 0.000000863 0.000001200 34 1 -0.000001276 -0.000001133 -0.000000594 35 1 -0.000000099 0.000004575 0.000001710 36 1 0.000000073 0.000004573 0.000001732 37 1 0.000000108 0.000001401 0.000000546 38 1 -0.000000825 -0.000001753 -0.000000743 39 1 -0.000004269 -0.000005645 -0.000002684 40 1 -0.000003380 -0.000002444 -0.000001356 41 1 -0.000002155 -0.000002103 -0.000001075 42 1 -0.000000088 0.000001120 0.000000410 43 1 0.000002380 0.000004055 0.000001855 44 1 0.000003865 0.000002264 0.000001361 45 1 0.000002982 0.000000045 0.000000425 46 1 -0.000004795 0.000001712 0.000000018 47 1 -0.000004749 0.000004851 0.000001209 48 1 -0.000004008 0.000003397 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007207 RMS 0.000002681 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 0.000000019 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= -1.23D-11 DEPred=-1.00D-12 R= 1.22D+01 Trust test= 1.22D+01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.74520527D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 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-0.00940 0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.151644D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902431 8.102898 6.706431 2 9 0 -1.699288 11.030181 3.033301 3 9 0 2.320455 9.171565 -0.074974 4 8 0 1.177588 8.315619 4.491154 5 7 0 1.079818 11.286299 4.981163 6 7 0 2.364979 11.070306 5.328407 7 7 0 2.159973 13.023997 4.212448 8 7 0 -0.480229 7.326214 6.511738 9 7 0 3.576360 4.014563 12.029165 10 6 0 2.968578 12.139623 4.846994 11 6 0 0.978600 12.447413 4.314593 12 6 0 0.046870 10.313652 5.240525 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257823 8.318814 4.395545 15 6 0 -1.261704 7.089061 3.486863 16 6 0 -1.427502 7.895022 5.824002 17 6 0 -2.170433 7.374867 8.072041 18 6 0 -0.877054 7.027936 7.795432 19 6 0 2.820366 4.524924 11.313505 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208761 6.272170 10.078875 22 6 0 0.686839 5.661156 10.934428 23 6 0 1.889664 5.153212 10.432856 24 6 0 2.180735 5.263777 9.070521 25 6 0 1.275234 5.874529 8.223238 26 6 0 0.192238 9.629928 2.811446 27 6 0 1.221030 9.172609 1.994438 28 6 0 1.316987 9.629086 0.693068 29 6 0 0.422674 10.534028 0.153052 30 6 0 -0.605855 11.000337 0.960004 31 6 0 -0.699054 10.542211 2.258816 32 1 0 4.029047 12.289129 4.964852 33 1 0 0.039472 12.822850 3.943720 34 1 0 0.993771 7.855481 5.327946 35 1 0 -2.085065 8.974362 4.124941 36 1 0 -2.727306 7.232119 8.981721 37 1 0 -1.126453 6.675112 10.482850 38 1 0 0.465429 5.580158 11.988539 39 1 0 3.109636 4.870297 8.684108 40 1 0 1.494045 5.954935 7.169050 41 1 0 1.937978 8.466353 2.381142 42 1 0 0.532963 10.865625 -0.868451 43 1 0 -1.330836 11.713231 0.596383 44 1 0 -0.907612 10.831388 5.208775 45 1 0 0.198746 9.920697 6.242959 46 1 0 -0.410900 6.452188 3.721443 47 1 0 -2.176923 6.517079 3.627401 48 1 0 -1.196961 7.386873 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848549 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647500 4.215519 4.784173 0.000000 5 N 5.382277 3.403409 5.619235 3.012408 0.000000 6 N 6.200813 4.667697 5.727454 3.114352 1.348655 7 N 7.487664 4.501065 5.766192 4.817840 2.185693 8 N 2.551119 5.225418 7.391476 2.794644 4.523126 9 N 9.328489 12.568887 13.216737 9.004154 10.430014 10 C 7.363518 5.129261 5.784047 4.237601 2.076915 11 C 6.297468 3.289581 5.639153 4.140349 1.342665 12 C 3.966698 2.904190 5.893054 2.414998 1.442322 13 C 3.993435 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753062 3.991194 5.464007 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300905 17 C 1.711941 6.242772 9.474706 4.991694 5.951215 18 C 2.538429 6.274705 8.761421 4.098528 5.466544 19 C 8.171747 11.458945 12.310103 7.975748 9.425723 20 C 3.975516 7.546844 9.489553 4.772252 6.241997 21 C 4.688370 8.631365 10.858365 6.109032 7.265576 22 C 6.059779 9.846209 11.670416 6.985899 8.199879 23 C 6.749153 10.108054 11.258207 6.768433 8.245699 24 C 6.283956 9.206194 9.946377 5.593804 7.362447 25 C 4.971843 7.897086 8.990175 4.460594 6.311615 26 C 5.203817 2.363853 3.615359 2.349413 2.870372 27 C 6.352172 3.613595 2.343332 2.640059 3.661714 28 C 7.502884 4.066654 1.343935 4.021204 4.603299 29 C 7.740381 3.611749 2.347312 4.930554 4.930356 30 C 6.833070 2.344152 3.602620 4.780941 4.369552 31 C 5.530498 1.355880 4.054957 3.669173 3.336049 32 H 8.282694 6.174922 6.167522 4.913653 3.115106 33 H 6.210099 2.658160 5.889369 4.680825 2.125935 34 H 4.140269 4.753597 5.716967 0.972490 3.449373 35 H 2.844579 2.359426 6.089891 3.348575 4.011814 36 H 2.442512 7.132025 10.548225 6.048748 6.850914 37 H 4.410670 8.648153 11.383370 6.625729 7.509942 38 H 6.753322 10.704439 12.722722 8.012533 9.057639 39 H 7.106748 9.643730 9.790058 5.760548 7.680952 40 H 4.914953 7.284224 7.969037 3.583867 5.777704 41 H 6.501522 4.497581 2.583818 2.247903 3.930476 42 H 8.764328 4.498188 2.587387 5.970213 5.890162 43 H 7.268914 2.557516 4.499190 5.745015 5.021935 44 H 3.696882 2.323565 6.410415 3.345464 2.051494 45 H 3.624432 3.890423 6.706648 2.569674 2.057494 46 H 4.224065 4.805362 5.410000 2.566734 5.213229 47 H 3.538589 4.577028 6.401585 3.903020 5.931652 48 H 4.648409 3.725024 4.678878 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687461 0.000000 9 N 9.805667 12.011541 7.606901 0.000000 10 C 1.318912 1.355953 6.150978 10.861380 0.000000 11 C 2.201430 1.318532 5.760408 11.720748 2.082834 12 C 2.440057 3.587216 3.289164 9.910674 3.467768 13 C 3.199087 4.419369 2.954257 9.961472 4.224329 14 C 4.643882 5.818385 2.463368 10.008399 5.715317 15 C 5.691610 6.888963 3.133180 10.287387 6.727066 16 C 4.971011 6.463240 1.301480 8.865700 6.188432 17 C 6.461715 8.097009 2.300805 7.744424 7.714484 18 C 5.739141 7.616696 1.376340 6.843815 7.043544 19 C 8.880923 11.094836 6.465147 1.159381 9.991065 20 C 6.218560 8.288062 2.455723 5.377841 7.513913 21 C 7.225870 9.252732 3.729501 4.819497 8.479096 22 C 7.968847 10.078024 4.867715 3.501293 9.177892 23 C 7.829005 10.035727 5.070848 2.586439 9.009764 24 C 6.910364 9.155453 4.228681 3.501696 8.107782 25 C 6.046791 8.245246 2.849258 4.820761 7.315588 26 C 3.623616 4.165873 4.410382 11.311541 4.260292 27 C 4.003152 4.542507 5.168119 11.526004 4.471484 28 C 4.966062 4.962064 6.510769 12.850475 5.126953 29 C 5.553778 5.069206 7.179010 13.910112 5.576078 30 C 5.283341 4.724764 6.658582 13.741116 5.402150 31 C 4.369161 4.260278 5.336466 12.503962 4.764652 32 H 2.094474 2.144663 6.881638 10.889347 1.077422 33 H 3.224400 2.146904 6.089155 12.468758 3.140440 34 H 3.495041 5.414603 1.963201 8.144246 4.741840 35 H 5.064010 5.867499 3.314919 10.914582 6.006624 36 H 7.349132 8.954178 3.340512 7.705569 8.580363 37 H 7.620768 9.509305 4.075693 5.620148 8.853984 38 H 8.837837 10.897238 5.825661 3.482906 10.014688 39 H 7.089100 9.347750 4.861877 3.484181 8.221097 40 H 5.505770 7.691332 2.492032 5.632210 6.768792 41 H 3.955917 4.916817 4.920312 10.751143 4.542628 42 H 6.465232 5.755108 8.247495 14.918037 6.342050 43 H 6.038581 5.194207 7.413560 14.630741 6.060896 44 H 3.283481 3.900036 3.763856 10.634511 4.106971 45 H 2.617359 4.195218 2.695290 8.931454 3.813701 46 H 5.622709 7.073836 2.924803 9.531972 6.710786 47 H 6.652381 7.841616 3.442800 10.485823 7.718587 48 H 5.881082 6.795666 4.132931 11.228227 6.762020 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438651 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503897 1.499627 2.477758 17 C 7.054470 4.644392 4.772412 3.903911 4.683091 18 C 6.703016 4.263463 4.238712 3.656581 4.326138 19 C 10.730457 8.836444 8.881916 8.881633 9.192085 20 C 7.544266 5.242708 5.250234 4.912799 5.438257 21 C 8.530557 6.309403 6.508912 6.131030 6.725372 22 C 9.484757 7.380773 7.568022 7.321328 7.829557 23 C 9.563919 7.548929 7.585639 7.508451 7.869273 24 C 8.698770 6.687562 6.542288 6.558379 6.808766 25 C 7.652993 5.487373 5.288082 5.200206 5.508574 26 C 3.288775 2.527655 1.516856 2.516161 3.004354 27 C 4.020725 3.635617 2.525752 3.555136 3.568259 28 C 4.601404 4.770870 3.793463 4.696253 4.572380 29 C 4.613948 5.106093 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406651 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119505 6.636152 7.564205 33 H 1.077247 2.824506 3.701117 4.708871 5.897298 34 H 4.702442 2.635692 1.919558 2.480671 3.010674 35 H 4.635093 2.753792 2.157522 1.089632 2.153933 36 H 7.919287 5.584661 5.822178 4.936931 5.688754 37 H 8.706211 6.488269 6.815113 6.306687 7.009528 38 H 10.310770 8.253293 8.534847 8.253689 8.805582 39 H 9.002592 7.132245 6.871196 7.025578 7.144430 40 H 7.110969 4.981159 4.553614 4.566512 4.736971 41 H 4.528519 3.894212 2.722211 3.780573 3.654794 42 H 5.437333 6.153093 5.413544 6.115784 6.037552 43 H 4.438199 5.042316 4.676273 5.095197 5.453678 44 H 2.639866 1.086321 2.183122 2.664023 4.134655 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182658 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818005 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015209 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192042 5.723100 10.259295 6.735349 27 C 4.828302 7.188265 6.530935 10.535837 7.363983 28 C 6.071711 8.467163 7.875492 11.878817 8.740169 29 C 6.522820 8.911504 8.508111 12.900154 9.518451 30 C 5.828942 8.134680 7.910537 12.683255 9.047373 31 C 4.499866 6.781638 6.560178 11.427224 7.714895 32 H 7.058345 8.499303 7.730599 10.101940 8.036073 33 H 5.474574 7.183818 7.018314 11.441272 8.011383 34 H 2.471881 4.215831 3.205199 7.089145 3.804139 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825316 2.718741 2.721929 4.570633 2.155747 38 H 6.851517 5.050515 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032369 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803091 6.921671 42 H 7.580029 9.971266 9.580130 13.922527 10.586923 43 H 6.474262 8.683997 8.601408 13.555846 9.809056 44 H 3.044837 4.662676 4.599780 9.536092 5.744272 45 H 2.631267 3.929352 3.454791 7.854788 4.314319 46 H 2.745178 4.782781 4.140794 8.473183 5.014640 47 H 2.699151 4.526662 4.395808 9.381779 5.560727 48 H 3.427843 5.713711 5.375099 10.150635 6.475169 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015664 9.054204 9.000452 7.886281 6.675582 27 C 8.707179 9.619723 9.370673 8.140697 7.048277 28 C 10.084154 11.001227 10.734285 9.485974 8.414385 29 C 10.820542 11.834388 11.695282 10.506550 9.357654 30 C 10.279449 11.387143 11.408392 10.317640 9.086636 31 C 8.923395 10.050454 10.127078 9.085944 7.826838 32 H 8.961922 9.525556 9.241068 8.344360 7.703742 33 H 8.978484 10.028905 10.215452 9.381294 8.253517 34 H 5.150173 6.028424 5.845082 4.704538 3.519389 35 H 6.802330 8.064111 8.377914 7.511608 6.139756 36 H 2.910038 4.235254 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136547 1.079655 41 H 8.287221 9.088079 8.706856 7.420460 6.425485 42 H 11.895123 12.900315 12.735456 11.527317 10.398116 43 H 10.990081 12.147996 12.254047 11.213278 9.952435 44 H 6.707663 7.877606 8.207159 7.446426 6.198568 45 H 5.309620 6.355454 6.568360 5.797438 4.631609 46 H 6.363192 7.338795 7.212697 6.061479 4.841786 47 H 6.749457 7.894706 8.044345 7.084314 5.783768 48 H 7.780924 8.868492 8.852806 7.736617 6.467072 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140974 5.140138 5.716575 6.264162 6.259561 33 H 3.391185 4.303491 4.732749 4.444627 3.555356 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038497 36 H 7.235020 8.256934 9.529087 9.938328 9.113065 37 H 8.325883 9.154305 10.513619 11.135338 10.472019 38 H 10.034655 10.647003 12.029406 12.830487 12.335095 39 H 8.102682 8.174864 9.471872 10.586620 10.537743 40 H 5.847135 6.099555 7.447756 8.446310 8.271512 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196977 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360045 3.611984 4.716919 5.485406 5.324398 47 H 3.996065 4.611343 5.522889 5.913112 5.448199 48 H 2.664160 3.039035 3.795497 4.215038 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720951 0.000000 33 H 2.930125 4.152623 0.000000 34 H 4.416303 5.385348 5.244190 0.000000 35 H 2.803854 7.005390 4.399700 3.489749 0.000000 36 H 7.763244 9.346490 8.018278 5.252148 5.199634 37 H 9.097904 9.409818 9.050652 5.697513 6.828506 38 H 10.983874 10.346102 10.833150 7.058309 8.936543 39 H 9.378758 8.349685 9.753988 4.965081 8.038300 40 H 7.068464 7.169849 7.725723 2.692956 5.585120 41 H 3.358287 5.065742 5.002504 3.154101 4.414044 42 H 3.376724 6.948121 5.218357 6.904249 5.946840 43 H 2.129348 6.938554 3.783340 6.532513 4.530010 44 H 2.971426 5.153165 2.542293 3.533480 2.451456 45 H 4.131068 4.681264 3.705990 2.394667 3.255356 46 H 4.353229 7.438351 6.390429 2.554052 3.054014 47 H 4.500979 8.580175 6.691429 3.838812 2.508830 48 H 3.199623 7.596621 5.773572 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264150 0.000000 38 H 4.686522 2.449512 0.000000 39 H 6.303702 4.943408 4.291270 0.000000 40 H 4.768310 4.285667 4.942264 2.466166 0.000000 41 H 8.176543 8.845166 10.139063 7.350631 5.424791 42 H 10.993525 12.213358 13.901184 11.568690 9.467839 43 H 9.609598 11.098047 13.062250 11.487159 9.183566 44 H 5.522784 6.718511 8.684806 7.984411 5.778445 45 H 4.826080 5.501514 7.205767 6.319733 4.273489 46 H 5.800392 6.802818 8.359022 6.286859 3.970147 47 H 5.429820 6.937265 8.818643 7.498659 5.131793 48 H 6.718289 8.072717 9.857303 7.990327 5.624774 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245727 4.714968 0.000000 45 H 4.478133 7.181695 6.118548 1.767180 0.000000 46 H 3.372017 6.437114 6.187961 4.651480 4.331312 47 H 4.720725 6.816599 6.074778 4.767091 4.906075 48 H 3.316144 5.104180 4.705439 4.427652 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972304096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573797989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1363 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000067 0.000005396 0.000002051 2 9 0.000002808 0.000004146 0.000001935 3 9 -0.000002542 -0.000002219 -0.000001180 4 8 -0.000001025 -0.000001273 -0.000000624 5 7 0.000004463 -0.000001232 0.000000142 6 7 0.000004426 -0.000003559 -0.000000764 7 7 0.000007113 -0.000002942 -0.000000123 8 7 -0.000001425 0.000001211 0.000000316 9 7 -0.000003626 -0.000007181 -0.000003256 10 6 0.000005942 -0.000004435 -0.000000996 11 6 0.000006204 -0.000000819 0.000000520 12 6 0.000002973 0.000000535 0.000000603 13 6 0.000000256 0.000000779 0.000000321 14 6 -0.000001054 0.000003049 0.000001004 15 6 -0.000003828 0.000003265 0.000000730 16 6 -0.000000841 0.000003025 0.000001015 17 6 -0.000000237 0.000003766 0.000001392 18 6 -0.000001061 0.000001580 0.000000479 19 6 -0.000002826 -0.000005949 -0.000002292 20 6 -0.000001604 -0.000000288 -0.000000317 21 6 -0.000000889 -0.000000116 -0.000000267 22 6 -0.000001619 -0.000001810 -0.000000824 23 6 -0.000002739 -0.000003812 -0.000001911 24 6 -0.000003282 -0.000004040 -0.000002226 25 6 -0.000002920 -0.000002237 -0.000001224 26 6 0.000000163 0.000000876 0.000000359 27 6 -0.000001173 -0.000000758 -0.000000437 28 6 -0.000001243 -0.000000604 -0.000000408 29 6 0.000000009 0.000001071 0.000000417 30 6 0.000001378 0.000002696 0.000001209 31 6 0.000001435 0.000002553 0.000001148 32 1 0.000006291 -0.000006401 -0.000001596 33 1 0.000006550 0.000000869 0.000001213 34 1 -0.000001258 -0.000001133 -0.000000582 35 1 -0.000000096 0.000004570 0.000001718 36 1 0.000000067 0.000004568 0.000001724 37 1 0.000000097 0.000001371 0.000000549 38 1 -0.000000819 -0.000001783 -0.000000744 39 1 -0.000004235 -0.000005634 -0.000002670 40 1 -0.000003361 -0.000002430 -0.000001346 41 1 -0.000002150 -0.000002119 -0.000001080 42 1 -0.000000090 0.000001120 0.000000416 43 1 0.000002380 0.000004066 0.000001849 44 1 0.000003915 0.000002241 0.000001364 45 1 0.000002983 0.000000065 0.000000418 46 1 -0.000004808 0.000001718 0.000000013 47 1 -0.000004757 0.000004841 0.000001206 48 1 -0.000004011 0.000003399 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007181 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000052 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 Trust test= 0.00D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.60683367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 -0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 -0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 -0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13299 -0.00000 0.00000 -0.00001 -0.00001 3.13297 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24164 0.00000 0.00000 -0.00002 -0.00002 1.24162 D6 -0.85335 -0.00000 0.00000 -0.00002 -0.00002 -0.85337 D7 -2.93645 0.00000 0.00000 -0.00002 -0.00002 -2.93646 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D9 3.07614 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D11 -3.13736 0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 0.00000 0.00000 0.00000 0.00000 -3.07208 D13 0.08193 0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34930 0.00000 0.00000 0.00003 0.00003 -1.34927 D15 2.79534 0.00000 0.00000 0.00003 0.00003 2.79537 D16 0.74825 0.00000 0.00000 0.00003 0.00003 0.74828 D17 1.70617 0.00000 0.00000 0.00003 0.00003 1.70620 D18 -0.43238 0.00000 0.00000 0.00003 0.00003 -0.43235 D19 -2.47947 0.00000 0.00000 0.00003 0.00003 -2.47944 D20 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00284 D21 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D22 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D23 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00591 0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D26 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D27 -3.13874 0.00000 0.00000 0.00001 0.00001 -3.13873 D28 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D29 -3.13852 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00448 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12347 0.00000 0.00000 -0.00000 -0.00000 -3.12347 D88 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D89 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D90 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D91 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D92 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D93 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D94 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D95 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D96 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D97 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D98 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.241338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902452 8.102847 6.706412 2 9 0 -1.699264 11.030206 3.033332 3 9 0 2.320422 9.171557 -0.074997 4 8 0 1.177582 8.315586 4.491134 5 7 0 1.079849 11.286276 4.981155 6 7 0 2.365023 11.070260 5.328339 7 7 0 2.159991 13.023984 4.212443 8 7 0 -0.480229 7.326223 6.511742 9 7 0 3.576369 4.014632 12.029204 10 6 0 2.968613 12.139583 4.846930 11 6 0 0.978615 12.447410 4.314623 12 6 0 0.046901 10.313632 5.240532 13 6 0 0.063550 9.133598 4.239014 14 6 0 -1.257828 8.318819 4.395546 15 6 0 -1.261734 7.089073 3.486853 16 6 0 -1.427506 7.895017 5.824000 17 6 0 -2.170455 7.374817 8.072023 18 6 0 -0.877064 7.027920 7.795428 19 6 0 2.820372 4.524977 11.313536 20 6 0 0.069201 6.385526 8.712605 21 6 0 -0.208804 6.272110 10.078866 22 6 0 0.686799 5.661114 10.934427 23 6 0 1.889665 5.153247 10.432877 24 6 0 2.180773 5.263871 9.070555 25 6 0 1.275268 5.874604 8.223263 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221015 9.172598 1.994425 28 6 0 1.316969 9.629086 0.693059 29 6 0 0.422665 10.534048 0.153059 30 6 0 -0.605849 11.000366 0.960025 31 6 0 -0.699044 10.542228 2.258833 32 1 0 4.029088 12.289074 4.964747 33 1 0 0.039477 12.822869 3.943799 34 1 0 0.993770 7.855456 5.327932 35 1 0 -2.085063 8.974381 4.124953 36 1 0 -2.727336 7.232050 8.981694 37 1 0 -1.126531 6.674990 10.482826 38 1 0 0.465359 5.580070 11.988528 39 1 0 3.109707 4.870450 8.684158 40 1 0 1.494110 5.955054 7.169085 41 1 0 1.937956 8.466327 2.381115 42 1 0 0.532951 10.865653 -0.868442 43 1 0 -1.330822 11.713274 0.596416 44 1 0 -0.907577 10.831374 5.208803 45 1 0 0.198794 9.920669 6.242960 46 1 0 -0.410937 6.452187 3.721421 47 1 0 -2.176960 6.517102 3.627394 48 1 0 -1.196996 7.386893 2.441874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848567 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647515 4.215518 4.784173 0.000000 5 N 5.382328 3.403390 5.619228 3.012419 0.000000 6 N 6.200880 4.667665 5.727399 3.114347 1.348655 7 N 7.487710 4.501034 5.766201 4.817864 2.185693 8 N 2.551119 5.225407 7.391484 2.794644 4.523114 9 N 9.328491 12.568862 13.216768 9.004159 10.429976 10 C 7.363580 5.129223 5.784003 4.237610 2.076915 11 C 6.297505 3.289562 5.639186 4.140377 1.342665 12 C 3.966744 2.904187 5.893053 2.415000 1.442322 13 C 3.993453 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437288 3.822758 15 C 3.753033 3.991195 5.464005 2.909153 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300913 17 C 1.711941 6.242780 9.474713 4.991710 5.951256 18 C 2.538429 6.274700 8.761431 4.098538 5.466556 19 C 8.171748 11.458922 12.310131 7.975754 9.425689 20 C 3.975516 7.546831 9.489568 4.772260 6.241993 21 C 4.688367 8.631367 10.858394 6.109060 7.265614 22 C 6.059777 9.846205 11.670448 6.985923 8.199901 23 C 6.749154 10.108033 11.258232 6.768439 8.245673 24 C 6.283959 9.206160 9.946388 5.593788 7.362377 25 C 4.971846 7.897054 8.990181 4.460574 6.311548 26 C 5.203829 2.363852 3.615359 2.349413 2.870364 27 C 6.352178 3.613594 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603289 29 C 7.740386 3.611749 2.347312 4.930554 4.930340 30 C 6.833079 2.344152 3.602621 4.780941 4.369532 31 C 5.530511 1.355880 4.054957 3.669173 3.336031 32 H 8.282762 6.174880 6.167452 4.913655 3.115106 33 H 6.210119 2.658159 5.889441 4.680861 2.125936 34 H 4.140285 4.753594 5.716971 0.972490 3.449374 35 H 2.844578 2.359427 6.089890 3.348574 4.011809 36 H 2.442511 7.132035 10.548232 6.048766 6.850965 37 H 4.410666 8.648172 11.383407 6.625773 7.510023 38 H 6.753318 10.704444 12.722762 8.012567 9.057685 39 H 7.106752 9.643683 9.790060 5.760514 7.680844 40 H 4.914961 7.284178 7.969028 3.583814 5.777592 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498188 2.587387 5.970213 5.890145 43 H 7.268924 2.557516 4.499190 5.745015 5.021912 44 H 3.696920 2.323570 6.410422 3.345464 2.051493 45 H 3.624499 3.890426 6.706642 2.569672 2.057496 46 H 4.224039 4.805363 5.409999 2.566730 5.213232 47 H 3.538542 4.577030 6.401583 3.903017 5.931651 48 H 4.648382 3.725026 4.678877 3.271170 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849094 6.687453 0.000000 9 N 9.805653 12.011507 7.606905 0.000000 10 C 1.318912 1.355953 6.150979 10.861365 0.000000 11 C 2.201429 1.318532 5.760393 11.720701 2.082834 12 C 2.440058 3.587216 3.289142 9.910631 3.467768 13 C 3.199072 4.419375 2.954250 9.961464 4.224322 14 C 4.643875 5.818384 2.463371 10.008408 5.715312 15 C 5.691597 6.888966 3.133200 10.287428 6.727057 16 C 4.971028 6.463247 1.301479 8.865704 6.188446 17 C 6.461784 8.097050 2.300805 7.744424 7.714547 18 C 5.739178 7.616710 1.376340 6.843817 7.043576 19 C 8.880914 11.094807 6.465150 1.159381 9.991055 20 C 6.218583 8.288063 2.455724 5.377843 7.513934 21 C 7.225949 9.252779 3.729504 4.819498 8.479173 22 C 7.968909 10.078057 4.867719 3.501293 9.177955 23 C 7.829005 10.035706 5.070851 2.586440 9.009763 24 C 6.910303 9.155384 4.228682 3.501698 8.107720 25 C 6.046733 8.245183 2.849258 4.820762 7.315531 26 C 3.623577 4.165871 4.410380 11.311540 4.260262 27 C 4.003106 4.542517 5.168122 11.526018 4.471452 28 C 4.966007 4.962065 6.510773 12.850493 5.126906 29 C 5.553720 5.069190 7.179012 13.910120 5.576021 30 C 5.283288 4.724736 6.658579 13.741111 5.402094 31 C 4.369118 4.260257 5.336460 12.503952 4.764608 32 H 2.094475 2.144663 6.881644 10.889348 1.077422 33 H 3.224400 2.146904 6.089133 12.468697 3.140440 34 H 3.495038 5.414616 1.963204 8.144249 4.741846 35 H 5.064001 5.867489 3.314917 10.914582 6.006612 36 H 7.349216 8.954229 3.340512 7.705569 8.580442 37 H 7.620897 9.509398 4.075698 5.620147 8.854112 38 H 8.837931 10.897299 5.825665 3.482906 10.014785 39 H 7.088985 9.347637 4.861877 3.484183 8.220980 40 H 5.505648 7.691223 2.492030 5.632211 6.768675 41 H 3.955879 4.916839 4.920318 10.751167 4.542610 42 H 6.465172 5.755089 8.247497 14.918048 6.341989 43 H 6.038529 5.194168 7.413556 14.630730 6.060837 44 H 3.283484 3.900032 3.763823 10.634454 4.106971 45 H 2.617372 4.195218 2.695267 8.931400 3.813708 46 H 5.622698 7.073846 2.924830 9.532027 6.710782 47 H 6.652373 7.841616 3.442824 10.485875 7.718580 48 H 5.881058 6.795666 4.132949 11.228270 6.762000 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438665 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866528 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503900 1.499627 2.477757 17 C 7.054496 4.644421 4.772426 3.903910 4.683077 18 C 6.703016 4.263462 4.238716 3.656583 4.326145 19 C 10.730415 8.836405 8.881909 8.881641 9.192124 20 C 7.544251 5.242691 5.250233 4.912803 5.438277 21 C 8.530581 6.309419 6.508930 6.131036 6.725379 22 C 9.484766 7.380775 7.568034 7.321335 7.829572 23 C 9.563884 7.548895 7.585633 7.508458 7.869307 24 C 8.698697 6.687494 6.542264 6.558384 6.808814 25 C 7.652925 5.487307 5.288056 5.200210 5.508620 26 C 3.288792 2.527654 1.516856 2.516161 3.004353 27 C 4.020755 3.635617 2.525752 3.555135 3.568257 28 C 4.601430 4.770868 3.793463 4.696252 4.572380 29 C 4.613962 5.106091 4.334196 5.072474 5.081263 30 C 3.982184 4.384111 3.832060 4.406651 4.702473 31 C 3.266578 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453790 5.119493 6.636144 7.564191 33 H 1.077247 2.824507 3.701142 4.708879 5.897318 34 H 4.702453 2.635684 1.919556 2.480674 3.010683 35 H 4.635087 2.753794 2.157521 1.089632 2.153933 36 H 7.919319 5.584697 5.822194 4.936930 5.688735 37 H 8.706274 6.488321 6.815147 6.306694 7.009521 38 H 10.310801 8.253313 8.534869 8.253696 8.805590 39 H 9.002484 7.132150 6.871157 7.025582 7.144491 40 H 7.110864 4.981057 4.553565 4.566516 4.737035 41 H 4.528555 3.894212 2.722211 3.780572 3.654791 42 H 5.437346 6.153091 5.413544 6.115784 6.037553 43 H 4.438188 5.042314 4.676272 5.095198 5.453681 44 H 2.639859 1.086321 2.183122 2.664019 4.134653 45 H 3.272771 1.087361 2.157214 2.846157 4.212743 46 H 6.182674 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818016 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715999 6.598284 5.684439 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714122 3.015204 2.496379 3.708476 1.398864 22 C 5.964652 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446633 2.417639 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192052 5.723104 10.259295 6.735351 27 C 4.828304 7.188274 6.530943 10.535851 7.363993 28 C 6.071712 8.467170 7.875499 11.878833 8.740179 29 C 6.522821 8.911510 8.508116 12.900162 9.518456 30 C 5.828942 8.134686 7.910538 12.683250 9.047372 31 C 4.499867 6.781646 6.560178 11.427215 7.714891 32 H 7.058362 8.499378 7.730642 10.101946 8.036108 33 H 5.474570 7.183822 7.018299 11.441215 8.011353 34 H 2.471887 4.215848 3.205211 7.089148 3.804147 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718733 2.721930 4.570632 2.155747 38 H 6.851520 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032376 2.676903 4.580455 2.144324 41 H 4.848318 7.103300 6.269620 9.803113 6.921686 42 H 7.580030 9.971271 9.580134 13.922537 10.586929 43 H 6.474262 8.684002 8.601407 13.555836 9.809051 44 H 3.044830 4.662690 4.599763 9.536038 5.744240 45 H 2.631282 3.929399 3.454797 7.854737 4.314299 46 H 2.745179 4.782770 4.140806 8.473234 5.014668 47 H 2.699150 4.526637 4.395813 9.381827 5.560749 48 H 3.427842 5.713698 5.375106 10.150675 6.475188 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015682 9.054219 9.000452 7.886264 6.675564 27 C 8.707204 9.619748 9.370686 8.140694 7.048271 28 C 10.084178 11.001252 10.734299 9.485974 8.414383 29 C 10.820560 11.834405 11.695289 10.506543 9.357646 30 C 10.279461 11.387153 11.408388 10.317623 9.086620 31 C 8.923406 10.050461 10.127070 9.085921 7.826816 32 H 8.962021 9.525641 9.241083 8.344305 7.703693 33 H 8.978482 10.028890 10.215402 9.381217 8.253446 34 H 5.150199 6.028446 5.845086 4.704522 3.519369 35 H 6.802330 8.064111 8.377914 7.511606 6.139754 36 H 2.910030 4.235248 5.267263 5.288778 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136546 1.079655 41 H 8.287251 9.088111 8.706877 7.420464 6.425486 42 H 11.895142 12.900334 12.735465 11.527313 10.398110 43 H 10.990089 12.148000 12.254039 11.213257 9.952415 44 H 6.707659 7.877588 8.207110 7.446350 6.198496 45 H 5.309642 6.355456 6.568315 5.797353 4.631526 46 H 6.363206 7.338820 7.212743 6.061542 4.841845 47 H 6.749456 7.894718 8.044386 7.084380 5.783830 48 H 7.780933 8.868510 8.852841 7.736664 6.467114 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140934 5.140088 5.716506 6.264083 6.259490 33 H 3.391231 4.303553 4.732816 4.444687 3.555400 34 H 3.181807 3.591486 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235031 8.256944 9.529095 9.938335 9.113072 37 H 8.325915 9.154341 10.513653 11.135368 10.472045 38 H 10.034678 10.647036 12.029439 12.830512 12.335112 39 H 8.102653 8.174849 9.471863 10.586604 10.537716 40 H 5.847099 6.099531 7.447738 8.446289 8.271482 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175523 5.236267 4.262829 45 H 3.443815 4.433350 5.668927 6.124806 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324400 47 H 3.996065 4.611342 5.522888 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215039 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720898 0.000000 33 H 2.930161 4.152622 0.000000 34 H 4.416303 5.385353 5.244205 0.000000 35 H 2.803854 7.005376 4.399698 3.489751 0.000000 36 H 7.763254 9.346584 8.018285 5.252166 5.199631 37 H 9.097930 9.409970 9.050682 5.697553 6.828508 38 H 10.983889 10.346227 10.833152 7.058339 8.936543 39 H 9.378723 8.349567 9.753885 4.965048 8.038297 40 H 7.068427 7.169730 7.725626 2.692901 5.585118 41 H 3.358287 5.065707 5.002566 3.154105 4.414042 42 H 3.376724 6.948035 5.218416 6.904251 5.946839 43 H 2.129348 6.938479 3.783370 6.532513 4.530010 44 H 2.971433 5.153166 2.542282 3.533468 2.451454 45 H 4.131067 4.681274 3.705980 2.394654 3.255367 46 H 4.353230 7.438342 6.390455 2.554064 3.054014 47 H 4.500981 8.580163 6.691442 3.838822 2.508830 48 H 3.199625 7.596593 5.773601 3.653538 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264132 0.000000 38 H 4.686512 2.449511 0.000000 39 H 6.303709 4.943407 4.291270 0.000000 40 H 4.768320 4.285667 4.942264 2.466164 0.000000 41 H 8.176553 8.845207 10.139103 7.350624 5.424771 42 H 10.993531 12.213387 13.901210 11.568677 9.467822 43 H 9.609605 11.098069 13.062261 11.487128 9.183535 44 H 5.522804 6.718540 8.684804 7.984314 5.778348 45 H 4.826135 5.501580 7.205790 6.319618 4.273365 46 H 5.800376 6.802817 8.359040 6.286937 3.970230 47 H 5.429788 6.937239 8.818642 7.498745 5.131883 48 H 6.718271 8.072712 9.857314 7.990387 5.624832 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245734 4.714975 0.000000 45 H 4.478129 7.181691 6.118547 1.767179 0.000000 46 H 3.372014 6.437115 6.187963 4.651477 4.331316 47 H 4.720722 6.816601 6.074782 4.767088 4.906084 48 H 3.316141 5.104182 4.705443 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972385175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573879054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000010 -0.000022 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2062 290. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000147 0.000005384 0.000002059 2 9 0.000002779 0.000004124 0.000001985 3 9 -0.000002596 -0.000002183 -0.000001133 4 8 -0.000000940 -0.000001229 -0.000000541 5 7 0.000004465 -0.000001100 0.000000302 6 7 0.000004399 -0.000003616 -0.000000874 7 7 0.000006979 -0.000002905 -0.000000175 8 7 -0.000001348 0.000001139 0.000000168 9 7 -0.000003496 -0.000007273 -0.000003178 10 6 0.000005995 -0.000004510 -0.000000779 11 6 0.000006153 -0.000000996 0.000000238 12 6 0.000003042 0.000000662 0.000000608 13 6 0.000000267 0.000000825 0.000000341 14 6 -0.000001050 0.000003065 0.000001024 15 6 -0.000003849 0.000003249 0.000000726 16 6 -0.000001022 0.000003064 0.000001031 17 6 -0.000000344 0.000003906 0.000001461 18 6 -0.000001127 0.000001572 0.000000397 19 6 -0.000003525 -0.000005504 -0.000002874 20 6 -0.000001588 -0.000000295 -0.000000282 21 6 -0.000000865 -0.000000134 -0.000000036 22 6 -0.000001128 -0.000001987 -0.000000968 23 6 -0.000002522 -0.000003936 -0.000001767 24 6 -0.000003417 -0.000004129 -0.000001726 25 6 -0.000002676 -0.000002391 -0.000001230 26 6 0.000000222 0.000000829 0.000000301 27 6 -0.000001196 -0.000000754 -0.000000407 28 6 -0.000001140 -0.000000677 -0.000000476 29 6 -0.000000011 0.000001080 0.000000421 30 6 0.000001309 0.000002717 0.000001230 31 6 0.000001455 0.000002546 0.000001134 32 1 0.000006324 -0.000006382 -0.000001556 33 1 0.000006600 0.000000880 0.000001197 34 1 -0.000001274 -0.000001117 -0.000000644 35 1 -0.000000085 0.000004559 0.000001708 36 1 0.000000076 0.000004548 0.000001763 37 1 0.000000077 0.000001453 0.000000537 38 1 -0.000000841 -0.000001720 -0.000000808 39 1 -0.000004330 -0.000005626 -0.000002701 40 1 -0.000003408 -0.000002440 -0.000001404 41 1 -0.000002154 -0.000002086 -0.000001063 42 1 -0.000000073 0.000001120 0.000000395 43 1 0.000002374 0.000004060 0.000001849 44 1 0.000003912 0.000002245 0.000001384 45 1 0.000002982 0.000000000 0.000000384 46 1 -0.000004810 0.000001719 0.000000009 47 1 -0.000004745 0.000004861 0.000001214 48 1 -0.000003996 0.000003382 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007273 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000062 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= -2.27D-12 DEPred=-3.24D-11 R= 7.01D-02 Trust test= 7.01D-02 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.86145377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46412 0.53588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 -0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 -0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 -0.00000 0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 -0.00000 -0.00000 -0.00000 2.64317 R38 2.04120 -0.00000 -0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 -0.00000 0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 A3 1.91576 0.00000 0.00000 -0.00000 0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 -0.00000 0.00000 0.00000 2.23758 A6 1.78470 -0.00000 -0.00000 0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 -0.00000 0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 -0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 -0.00000 -0.00000 0.00000 -0.00000 1.92738 A13 2.13889 0.00000 -0.00000 0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 0.00000 2.21683 A15 1.97149 0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 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 0.000140 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.886261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902442 8.102873 6.706422 2 9 0 -1.699277 11.030193 3.033316 3 9 0 2.320437 9.171560 -0.074986 4 8 0 1.177585 8.315605 4.491145 5 7 0 1.079834 11.286288 4.981160 6 7 0 2.365000 11.070284 5.328378 7 7 0 2.159985 13.023989 4.212445 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576365 4.014596 12.029183 10 6 0 2.968596 12.139603 4.846966 11 6 0 0.978610 12.447411 4.314604 12 6 0 0.046885 10.313644 5.240528 13 6 0 0.063548 9.133606 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261718 7.089067 3.486859 16 6 0 -1.427504 7.895020 5.824002 17 6 0 -2.170444 7.374842 8.072033 18 6 0 -0.877059 7.027929 7.795430 19 6 0 2.820369 4.524949 11.313520 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208783 6.272138 10.078870 22 6 0 0.686818 5.661133 10.934427 23 6 0 1.889665 5.153229 10.432866 24 6 0 2.180755 5.263825 9.070538 25 6 0 1.275252 5.874568 8.223250 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221021 9.172603 1.994432 28 6 0 1.316977 9.629085 0.693063 29 6 0 0.422668 10.534036 0.153055 30 6 0 -0.605853 11.000350 0.960014 31 6 0 -0.699050 10.542220 2.258824 32 1 0 4.029068 12.289101 4.964806 33 1 0 0.039478 12.822858 3.943752 34 1 0 0.993771 7.855470 5.327940 35 1 0 -2.085064 8.974372 4.124947 36 1 0 -2.727321 7.232085 8.981708 37 1 0 -1.126493 6.675048 10.482838 38 1 0 0.465393 5.580110 11.988533 39 1 0 3.109673 4.870376 8.684133 40 1 0 1.494079 5.954998 7.169068 41 1 0 1.937967 8.466340 2.381129 42 1 0 0.532955 10.865637 -0.868447 43 1 0 -1.330831 11.713251 0.596398 44 1 0 -0.907595 10.831383 5.208787 45 1 0 0.198768 9.920685 6.242959 46 1 0 -0.410917 6.452188 3.721433 47 1 0 -2.176940 6.517090 3.627398 48 1 0 -1.196978 7.386883 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848558 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647508 4.215518 4.784174 0.000000 5 N 5.382302 3.403401 5.619233 3.012412 0.000000 6 N 6.200844 4.667683 5.727432 3.114349 1.348655 7 N 7.487688 4.501052 5.766196 4.817849 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523120 9 N 9.328490 12.568875 13.216752 9.004157 10.429995 10 C 7.363548 5.129245 5.784030 4.237604 2.076915 11 C 6.297488 3.289572 5.639167 4.140359 1.342665 12 C 3.966721 2.904188 5.893054 2.414999 1.442322 13 C 3.993444 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753047 3.991195 5.464004 2.909155 5.033136 16 C 1.731274 4.206079 7.104552 2.956330 4.300909 17 C 1.711941 6.242776 9.474709 4.991702 5.951236 18 C 2.538429 6.274703 8.761426 4.098533 5.466550 19 C 8.171747 11.458934 12.310117 7.975751 9.425707 20 C 3.975516 7.546838 9.489560 4.772256 6.241995 21 C 4.688368 8.631367 10.858379 6.109047 7.265596 22 C 6.059778 9.846208 11.670432 6.985911 8.199892 23 C 6.749153 10.108044 11.258219 6.768437 8.245686 24 C 6.283958 9.206177 9.946382 5.593796 7.362411 25 C 4.971844 7.897070 8.990177 4.460584 6.311581 26 C 5.203823 2.363852 3.615359 2.349413 2.870369 27 C 6.352175 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930350 30 C 6.833074 2.344152 3.602621 4.780941 4.369544 31 C 5.530504 1.355880 4.054957 3.669173 3.336042 32 H 8.282726 6.174904 6.167495 4.913653 3.115106 33 H 6.210112 2.658159 5.889398 4.680839 2.125935 34 H 4.140277 4.753595 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132031 10.548228 6.048757 6.850939 37 H 4.410668 8.648164 11.383388 6.625752 7.509985 38 H 6.753320 10.704443 12.722742 8.012551 9.057664 39 H 7.106750 9.643707 9.790058 5.760530 7.680897 40 H 4.914957 7.284201 7.969031 3.583840 5.777646 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268919 2.557516 4.499190 5.745015 5.021925 44 H 3.696902 2.323567 6.410419 3.345464 2.051494 45 H 3.624464 3.890424 6.706646 2.569673 2.057495 46 H 4.224052 4.805363 5.409998 2.566733 5.213230 47 H 3.538566 4.577029 6.401582 3.903019 5.931652 48 H 4.648396 3.725025 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687456 0.000000 9 N 9.805658 12.011524 7.606903 0.000000 10 C 1.318912 1.355953 6.150977 10.861370 0.000000 11 C 2.201429 1.318532 5.760401 11.720726 2.082834 12 C 2.440057 3.587216 3.289154 9.910654 3.467768 13 C 3.199080 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691605 6.888964 3.133189 10.287406 6.727061 16 C 4.971019 6.463243 1.301480 8.865702 6.188438 17 C 6.461747 8.097030 2.300805 7.744424 7.714514 18 C 5.739157 7.616703 1.376340 6.843816 7.043558 19 C 8.880917 11.094821 6.465149 1.159381 9.991058 20 C 6.218570 8.288062 2.455724 5.377842 7.513921 21 C 7.225908 9.252757 3.729502 4.819498 8.479133 22 C 7.968876 10.078041 4.867717 3.501293 9.177922 23 C 7.829003 10.035716 5.070849 2.586439 9.009761 24 C 6.910331 9.155416 4.228682 3.501697 8.107748 25 C 6.046759 8.245213 2.849258 4.820762 7.315556 26 C 3.623600 4.165872 4.410381 11.311541 4.260280 27 C 4.003134 4.542511 5.168120 11.526011 4.471471 28 C 4.966040 4.962065 6.510771 12.850484 5.126934 29 C 5.553754 5.069199 7.179011 13.910116 5.576056 30 C 5.283320 4.724752 6.658580 13.741114 5.402128 31 C 4.369144 4.260269 5.336463 12.503958 4.764634 32 H 2.094474 2.144663 6.881639 10.889343 1.077422 33 H 3.224400 2.146904 6.089145 12.468730 3.140440 34 H 3.495039 5.414607 1.963203 8.144248 4.741841 35 H 5.064007 5.867495 3.314918 10.914582 6.006619 36 H 7.349171 8.954204 3.340512 7.705569 8.580401 37 H 7.620831 9.509354 4.075696 5.620148 8.854047 38 H 8.837883 10.897271 5.825663 3.482906 10.014736 39 H 7.089040 9.347690 4.861877 3.484182 8.221034 40 H 5.505706 7.691274 2.492031 5.632210 6.768729 41 H 3.955902 4.916826 4.920314 10.751155 4.542621 42 H 6.465208 5.755100 8.247496 14.918042 6.342026 43 H 6.038560 5.194191 7.413558 14.630736 6.060872 44 H 3.283482 3.900034 3.763841 10.634485 4.106971 45 H 2.617364 4.195219 2.695279 8.931429 3.813704 46 H 5.622704 7.073839 2.924816 9.531998 6.710784 47 H 6.652377 7.841615 3.442811 10.485847 7.718584 48 H 5.881072 6.795665 4.132939 11.228247 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560259 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054485 4.644407 4.772419 3.903910 4.683083 18 C 6.703017 4.263464 4.238715 3.656582 4.326140 19 C 10.730437 8.836426 8.881913 8.881637 9.192103 20 C 7.544260 5.242701 5.250234 4.912801 5.438266 21 C 8.530572 6.309413 6.508922 6.131033 6.725375 22 C 9.484765 7.380776 7.568029 7.321331 7.829563 23 C 9.563903 7.548914 7.585637 7.508454 7.869289 24 C 8.698733 6.687529 6.542276 6.558381 6.808789 25 C 7.652958 5.487341 5.288069 5.200207 5.508596 26 C 3.288781 2.527655 1.516856 2.516161 3.004353 27 C 4.020737 3.635618 2.525752 3.555135 3.568257 28 C 4.601414 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072473 5.081262 30 C 3.982184 4.384112 3.832061 4.406650 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701127 4.708874 5.897306 34 H 4.702445 2.635688 1.919557 2.480672 3.010678 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919305 5.584679 5.822186 4.936930 5.688744 37 H 8.706247 6.488297 6.815131 6.306691 7.009524 38 H 10.310789 8.253305 8.534859 8.253693 8.805585 39 H 9.002536 7.132198 6.871177 7.025579 7.144460 40 H 7.110914 4.981108 4.553589 4.566514 4.737003 41 H 4.528533 3.894212 2.722211 3.780572 3.654791 42 H 5.437338 6.153092 5.413544 6.115784 6.037551 43 H 4.438194 5.042315 4.676272 5.095197 5.453679 44 H 2.639863 1.086321 2.183123 2.664022 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398863 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192047 5.723102 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535844 7.363988 28 C 6.071711 8.467166 7.875495 11.878825 8.740173 29 C 6.522820 8.911506 8.508113 12.900158 9.518453 30 C 5.828942 8.134683 7.910538 12.683253 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714894 32 H 7.058353 8.499338 7.730618 10.101939 8.036087 33 H 5.474574 7.183824 7.018309 11.441246 8.011371 34 H 2.471884 4.215840 3.205205 7.089147 3.804144 35 H 2.117586 4.259726 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718736 2.721929 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269614 9.803102 6.921678 42 H 7.580029 9.971268 9.580132 13.922532 10.586926 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044835 4.662685 4.599774 9.536067 5.744258 45 H 2.631274 3.929375 3.454795 7.854765 4.314310 46 H 2.745179 4.782775 4.140799 8.473207 5.014653 47 H 2.699150 4.526650 4.395810 9.381801 5.560737 48 H 3.427842 5.713705 5.375102 10.150653 6.475178 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015674 9.054212 9.000452 7.886272 6.675573 27 C 8.707192 9.619736 9.370679 8.140695 7.048273 28 C 10.084166 11.001239 10.734292 9.485973 8.414383 29 C 10.820551 11.834397 11.695285 10.506546 9.357649 30 C 10.279456 11.387149 11.408391 10.317631 9.086628 31 C 8.923401 10.050459 10.127074 9.085933 7.826827 32 H 8.961969 9.525596 9.241072 8.344327 7.703713 33 H 8.978488 10.028903 10.215430 9.381256 8.253482 34 H 5.150187 6.028436 5.845084 4.704530 3.519379 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287236 9.088095 8.706866 7.420461 6.425485 42 H 11.895133 12.900325 12.735461 11.527314 10.398112 43 H 10.990086 12.147999 12.254044 11.213268 9.952425 44 H 6.707664 7.877600 8.207137 7.446390 6.198534 45 H 5.309633 6.355458 6.568340 5.797397 4.631569 46 H 6.363198 7.338806 7.212718 6.061509 4.841814 47 H 6.749455 7.894710 8.044364 7.084346 5.783798 48 H 7.780928 8.868500 8.852822 7.736639 6.467092 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140957 5.140118 5.716548 6.264130 6.259532 33 H 3.391203 4.303516 4.732776 4.444651 3.555374 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235026 8.256939 9.529091 9.938331 9.113069 37 H 8.325900 9.154324 10.513637 11.135354 10.472033 38 H 10.034668 10.647020 12.029423 12.830501 12.335104 39 H 8.102667 8.174856 9.471867 10.586611 10.537729 40 H 5.847116 6.099542 7.447746 8.446298 8.271496 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451845 46 H 3.360044 3.611982 4.716918 5.485406 5.324398 47 H 3.996065 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720930 0.000000 33 H 2.930139 4.152623 0.000000 34 H 4.416303 5.385349 5.244195 0.000000 35 H 2.803854 7.005384 4.399699 3.489750 0.000000 36 H 7.763249 9.346534 8.018286 5.252157 5.199633 37 H 9.097919 9.409892 9.050674 5.697534 6.828508 38 H 10.983883 10.346162 10.833157 7.058324 8.936544 39 H 9.378740 8.349620 9.753936 4.965064 8.038298 40 H 7.068445 7.169784 7.725673 2.692927 5.585119 41 H 3.358287 5.065728 5.002529 3.154102 4.414042 42 H 3.376724 6.948087 5.218381 6.904250 5.946839 43 H 2.129348 6.938523 3.783352 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353229 7.438347 6.390439 2.554058 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199623 7.596609 5.773584 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264140 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176548 8.845187 10.139083 7.350627 5.424780 42 H 10.993528 12.213373 13.901197 11.568683 9.467829 43 H 9.609602 11.098060 13.062257 11.487143 9.183550 44 H 5.522796 6.718530 8.684809 7.984364 5.778397 45 H 4.826107 5.501549 7.205781 6.319676 4.273427 46 H 5.800384 6.802816 8.359029 6.286897 3.970188 47 H 5.429804 6.937250 8.818641 7.498701 5.131837 48 H 6.718280 8.072714 9.857308 7.990356 5.624802 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478132 7.181694 6.118547 1.767179 0.000000 46 H 3.372014 6.437114 6.187962 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767090 4.906079 48 H 3.316141 5.104180 4.705441 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972092534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573586423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000008 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2460. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2460. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2397 2136. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000026 0.000005422 0.000002089 2 9 0.000002719 0.000004175 0.000002000 3 9 -0.000002644 -0.000002174 -0.000001090 4 8 -0.000000969 -0.000001249 -0.000000629 5 7 0.000004529 -0.000001247 0.000000214 6 7 0.000004687 -0.000003597 -0.000000759 7 7 0.000007008 -0.000003053 -0.000000052 8 7 -0.000001366 0.000001143 0.000000445 9 7 -0.000003491 -0.000007266 -0.000003133 10 6 0.000005793 -0.000004493 -0.000000979 11 6 0.000006296 -0.000000513 0.000000308 12 6 0.000002936 0.000000472 0.000000614 13 6 0.000000292 0.000000611 0.000000443 14 6 -0.000001065 0.000003050 0.000000955 15 6 -0.000003834 0.000003271 0.000000743 16 6 -0.000000809 0.000002984 0.000001104 17 6 -0.000000261 0.000003785 0.000001405 18 6 -0.000001018 0.000001629 0.000000258 19 6 -0.000003391 -0.000005577 -0.000002812 20 6 -0.000001606 -0.000000296 -0.000000288 21 6 -0.000000914 -0.000000110 -0.000000208 22 6 -0.000001327 -0.000001940 -0.000000916 23 6 -0.000002472 -0.000003974 -0.000001742 24 6 -0.000003348 -0.000004076 -0.000001894 25 6 -0.000002833 -0.000002284 -0.000001223 26 6 0.000000243 0.000000795 0.000000447 27 6 -0.000000994 -0.000000826 -0.000000629 28 6 -0.000001212 -0.000000607 -0.000000470 29 6 0.000000015 0.000001037 0.000000495 30 6 0.000001453 0.000002705 0.000001040 31 6 0.000001261 0.000002750 0.000001042 32 1 0.000006271 -0.000006414 -0.000001591 33 1 0.000006502 0.000000865 0.000001212 34 1 -0.000001307 -0.000001125 -0.000000583 35 1 -0.000000126 0.000004616 0.000001690 36 1 0.000000069 0.000004566 0.000001722 37 1 0.000000090 0.000001384 0.000000540 38 1 -0.000000854 -0.000001760 -0.000000772 39 1 -0.000004294 -0.000005598 -0.000002690 40 1 -0.000003381 -0.000002420 -0.000001350 41 1 -0.000002170 -0.000002112 -0.000001053 42 1 -0.000000094 0.000001114 0.000000444 43 1 0.000002390 0.000004050 0.000001879 44 1 0.000003818 0.000002282 0.000001350 45 1 0.000002989 0.000000028 0.000000459 46 1 -0.000004789 0.000001712 0.000000026 47 1 -0.000004760 0.000004854 0.000001214 48 1 -0.000004006 0.000003413 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007266 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000060 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= -5.09D-11 DEPred=-2.89D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.35857906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54278 0.45722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 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0.00000 0.00094 D98 -3.13371 -0.00000 -0.00000 0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 -0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 -0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 -0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 -0.00000 -0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 -0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.348280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102862 6.706418 2 9 0 -1.699271 11.030199 3.033324 3 9 0 2.320430 9.171558 -0.074991 4 8 0 1.177584 8.315597 4.491140 5 7 0 1.079841 11.286283 4.981157 6 7 0 2.365010 11.070273 5.328360 7 7 0 2.159988 13.023987 4.212443 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576366 4.014612 12.029192 10 6 0 2.968603 12.139594 4.846949 11 6 0 0.978613 12.447410 4.314612 12 6 0 0.046892 10.313639 5.240530 13 6 0 0.063549 9.133602 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261725 7.089070 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170449 7.374832 8.072029 18 6 0 -0.877061 7.027925 7.795430 19 6 0 2.820370 4.524962 11.313527 20 6 0 0.069203 6.385526 8.712605 21 6 0 -0.208794 6.272123 10.078868 22 6 0 0.686809 5.661122 10.934427 23 6 0 1.889665 5.153236 10.432871 24 6 0 2.180764 5.263847 9.070546 25 6 0 1.275260 5.874586 8.223256 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221018 9.172601 1.994429 28 6 0 1.316973 9.629085 0.693061 29 6 0 0.422667 10.534041 0.153057 30 6 0 -0.605851 11.000357 0.960019 31 6 0 -0.699047 10.542224 2.258828 32 1 0 4.029077 12.289089 4.964778 33 1 0 0.039478 12.822863 3.943772 34 1 0 0.993770 7.855464 5.327936 35 1 0 -2.085063 8.974376 4.124950 36 1 0 -2.727327 7.232070 8.981702 37 1 0 -1.126512 6.675019 10.482832 38 1 0 0.465376 5.580089 11.988530 39 1 0 3.109689 4.870413 8.684145 40 1 0 1.494094 5.955026 7.169076 41 1 0 1.937961 8.466334 2.381123 42 1 0 0.532953 10.865644 -0.868445 43 1 0 -1.330826 11.713262 0.596407 44 1 0 -0.907587 10.831379 5.208795 45 1 0 0.198780 9.920678 6.242960 46 1 0 -0.410926 6.452187 3.721429 47 1 0 -2.176949 6.517096 3.627396 48 1 0 -1.196985 7.386887 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382314 3.403395 5.619231 3.012415 0.000000 6 N 6.200860 4.667674 5.727417 3.114347 1.348655 7 N 7.487697 4.501043 5.766198 4.817855 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523118 9 N 9.328490 12.568869 13.216758 9.004157 10.429987 10 C 7.363562 5.129234 5.784017 4.237606 2.076915 11 C 6.297496 3.289566 5.639175 4.140367 1.342665 12 C 3.966731 2.904188 5.893054 2.415000 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753041 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242778 9.474711 4.991706 5.951245 18 C 2.538429 6.274702 8.761428 4.098535 5.466553 19 C 8.171747 11.458928 12.310123 7.975752 9.425699 20 C 3.975516 7.546835 9.489564 4.772257 6.241995 21 C 4.688368 8.631368 10.858386 6.109053 7.265606 22 C 6.059777 9.846207 11.670439 6.985917 8.199897 23 C 6.749153 10.108039 11.258225 6.768438 8.245681 24 C 6.283958 9.206169 9.946384 5.593792 7.362395 25 C 4.971845 7.897062 8.990178 4.460579 6.311565 26 C 5.203826 2.363852 3.615359 2.349414 2.870366 27 C 6.352176 3.613595 2.343332 2.640059 3.661711 28 C 7.502887 4.066654 1.343935 4.021204 4.603293 29 C 7.740385 3.611749 2.347312 4.930554 4.930345 30 C 6.833076 2.344152 3.602620 4.780941 4.369538 31 C 5.530507 1.355880 4.054957 3.669173 3.336037 32 H 8.282742 6.174892 6.167475 4.913653 3.115106 33 H 6.210115 2.658158 5.889417 4.680849 2.125936 34 H 4.140280 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011810 36 H 2.442511 7.132033 10.548230 6.048761 6.850951 37 H 4.410667 8.648169 11.383397 6.625762 7.510005 38 H 6.753319 10.704444 12.722752 8.012559 9.057675 39 H 7.106751 9.643695 9.790058 5.760522 7.680871 40 H 4.914959 7.284190 7.969028 3.583827 5.777620 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890150 43 H 7.268921 2.557516 4.499190 5.745015 5.021919 44 H 3.696910 2.323568 6.410420 3.345464 2.051494 45 H 3.624480 3.890424 6.706644 2.569672 2.057496 46 H 4.224046 4.805363 5.409998 2.566732 5.213231 47 H 3.538556 4.577030 6.401582 3.903018 5.931651 48 H 4.648390 3.725027 4.678876 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805656 12.011516 7.606903 0.000000 10 C 1.318912 1.355953 6.150979 10.861368 0.000000 11 C 2.201430 1.318532 5.760398 11.720715 2.082834 12 C 2.440058 3.587216 3.289149 9.910644 3.467768 13 C 3.199076 4.419372 2.954252 9.961466 4.224324 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691601 6.888964 3.133194 10.287415 6.727059 16 C 4.971023 6.463245 1.301480 8.865702 6.188442 17 C 6.461764 8.097039 2.300805 7.744424 7.714529 18 C 5.739167 7.616706 1.376340 6.843816 7.043567 19 C 8.880916 11.094815 6.465149 1.159381 9.991057 20 C 6.218576 8.288063 2.455724 5.377842 7.513928 21 C 7.225928 9.252769 3.729503 4.819497 8.479153 22 C 7.968893 10.078050 4.867718 3.501293 9.177939 23 C 7.829004 10.035712 5.070850 2.586439 9.009763 24 C 6.910317 9.155401 4.228682 3.501697 8.107734 25 C 6.046746 8.245198 2.849258 4.820761 7.315544 26 C 3.623589 4.165871 4.410381 11.311540 4.260271 27 C 4.003121 4.542513 5.168121 11.526013 4.471462 28 C 4.966025 4.962064 6.510772 12.850487 5.126921 29 C 5.553738 5.069194 7.179011 13.910117 5.576039 30 C 5.283305 4.724744 6.658580 13.741113 5.402112 31 C 4.369131 4.260262 5.336462 12.503955 4.764622 32 H 2.094474 2.144663 6.881642 10.889346 1.077422 33 H 3.224400 2.146904 6.089140 12.468716 3.140440 34 H 3.495039 5.414611 1.963203 8.144248 4.741844 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349191 8.954216 3.340512 7.705569 8.580419 37 H 7.620864 9.509377 4.075697 5.620147 8.854080 38 H 8.837907 10.897287 5.825664 3.482906 10.014761 39 H 7.089013 9.347664 4.861877 3.484182 8.221008 40 H 5.505677 7.691248 2.492031 5.632210 6.768702 41 H 3.955892 4.916831 4.920316 10.751160 4.542616 42 H 6.465191 5.755094 8.247497 14.918044 6.342008 43 H 6.038545 5.194179 7.413557 14.630732 6.060855 44 H 3.283483 3.900033 3.763833 10.634471 4.106971 45 H 2.617368 4.195219 2.695274 8.931415 3.813706 46 H 5.622701 7.073842 2.924821 9.532009 6.710783 47 H 6.652375 7.841615 3.442817 10.485859 7.718581 48 H 5.881065 6.795665 4.132943 11.228256 6.762005 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438660 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054490 4.644413 4.772422 3.903910 4.683080 18 C 6.703017 4.263463 4.238715 3.656582 4.326142 19 C 10.730427 8.836416 8.881911 8.881638 9.192112 20 C 7.544257 5.242697 5.250234 4.912802 5.438270 21 C 8.530578 6.309417 6.508926 6.131034 6.725376 22 C 9.484767 7.380777 7.568032 7.321333 7.829567 23 C 9.563895 7.548905 7.585635 7.508456 7.869296 24 C 8.698716 6.687513 6.542270 6.558382 6.808800 25 C 7.652942 5.487325 5.288063 5.200208 5.508607 26 C 3.288785 2.527655 1.516856 2.516161 3.004353 27 C 4.020745 3.635617 2.525752 3.555135 3.568257 28 C 4.601421 4.770869 3.793463 4.696252 4.572379 29 C 4.613957 5.106091 4.334196 5.072474 5.081262 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119496 6.636146 7.564195 33 H 1.077247 2.824507 3.701134 4.708876 5.897311 34 H 4.702449 2.635686 1.919557 2.480673 3.010680 35 H 4.635089 2.753793 2.157521 1.089632 2.153933 36 H 7.919312 5.584687 5.822190 4.936930 5.688740 37 H 8.706262 6.488310 6.815139 6.306693 7.009522 38 H 10.310797 8.253310 8.534864 8.253694 8.805586 39 H 9.002511 7.132175 6.871167 7.025580 7.144474 40 H 7.110889 4.981083 4.553577 4.566514 4.737018 41 H 4.528543 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037552 43 H 4.438190 5.042314 4.676273 5.095198 5.453680 44 H 2.639862 1.086321 2.183123 2.664020 4.134654 45 H 3.272773 1.087361 2.157213 2.846155 4.212740 46 H 6.182668 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714121 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723103 10.259294 6.735350 27 C 4.828304 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467167 7.875497 11.878828 8.740176 29 C 6.522820 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047373 31 C 4.499867 6.781644 6.560178 11.427218 7.714893 32 H 7.058357 8.499356 7.730629 10.101943 8.036097 33 H 5.474572 7.183823 7.018305 11.441232 8.011363 34 H 2.471885 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667712 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103296 6.269616 9.803106 6.921682 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684001 8.601408 13.555838 9.809053 44 H 3.044832 4.662687 4.599769 9.536053 5.744250 45 H 2.631278 3.929386 3.454796 7.854752 4.314305 46 H 2.745179 4.782772 4.140802 8.473218 5.014659 47 H 2.699150 4.526644 4.395811 9.381812 5.560742 48 H 3.427843 5.713702 5.375103 10.150662 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054216 9.000452 7.886268 6.675568 27 C 8.707198 9.619741 9.370682 8.140694 7.048272 28 C 10.084172 11.001245 10.734295 9.485973 8.414383 29 C 10.820556 11.834401 11.695287 10.506544 9.357647 30 C 10.279459 11.387151 11.408390 10.317627 9.086624 31 C 8.923404 10.050461 10.127072 9.085927 7.826821 32 H 8.961994 9.525618 9.241077 8.344316 7.703703 33 H 8.978487 10.028899 10.215418 9.381238 8.253465 34 H 5.150193 6.028441 5.845085 4.704526 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287243 9.088102 8.706871 7.420462 6.425485 42 H 11.895137 12.900329 12.735463 11.527313 10.398111 43 H 10.990088 12.148000 12.254041 11.213263 9.952420 44 H 6.707663 7.877596 8.207125 7.446371 6.198516 45 H 5.309638 6.355458 6.568329 5.797376 4.631548 46 H 6.363200 7.338811 7.212728 6.061523 4.841828 47 H 6.749455 7.894713 8.044374 7.084361 5.783813 48 H 7.780930 8.868503 8.852830 7.736650 6.467102 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140946 5.140104 5.716529 6.264108 6.259512 33 H 3.391215 4.303532 4.732794 4.444667 3.555385 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529093 9.938333 9.113070 37 H 8.325908 9.154333 10.513645 11.135361 10.472040 38 H 10.034673 10.647028 12.029430 12.830507 12.335108 39 H 8.102660 8.174852 9.471864 10.586607 10.537722 40 H 5.847108 6.099536 7.447741 8.446293 8.271489 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196982 5.175522 5.236265 4.262827 45 H 3.443816 4.433351 5.668929 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324400 47 H 3.996065 4.611342 5.522887 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720915 0.000000 33 H 2.930148 4.152623 0.000000 34 H 4.416303 5.385351 5.244200 0.000000 35 H 2.803854 7.005380 4.399699 3.489750 0.000000 36 H 7.763251 9.346557 8.018285 5.252161 5.199632 37 H 9.097925 9.409931 9.050680 5.697543 6.828509 38 H 10.983886 10.346194 10.833157 7.058331 8.936544 39 H 9.378732 8.349594 9.753912 4.965056 8.038298 40 H 7.068436 7.169757 7.725650 2.692914 5.585118 41 H 3.358287 5.065718 5.002545 3.154103 4.414042 42 H 3.376724 6.948062 5.218396 6.904250 5.946839 43 H 2.129348 6.938502 3.783359 6.532513 4.530010 44 H 2.971431 5.153166 2.542286 3.533472 2.451455 45 H 4.131067 4.681271 3.705984 2.394657 3.255364 46 H 4.353230 7.438344 6.390446 2.554060 3.054014 47 H 4.500981 8.580166 6.691437 3.838818 2.508830 48 H 3.199625 7.596601 5.773591 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845196 10.139092 7.350625 5.424775 42 H 10.993529 12.213380 13.901204 11.568679 9.467825 43 H 9.609603 11.098065 13.062260 11.487135 9.183542 44 H 5.522799 6.718536 8.684808 7.984340 5.778373 45 H 4.826119 5.501565 7.205787 6.319648 4.273397 46 H 5.800380 6.802815 8.359032 6.286915 3.970207 47 H 5.429797 6.937244 8.818640 7.498721 5.131859 48 H 6.718276 8.072713 9.857310 7.990370 5.624816 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372014 6.437115 6.187963 4.651478 4.331314 47 H 4.720722 6.816599 6.074781 4.767089 4.906081 48 H 3.316140 5.104181 4.705443 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972671590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574165455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000002 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3136 2676. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000157 0.000005396 0.000002049 2 9 0.000002825 0.000004125 0.000001915 3 9 -0.000002520 -0.000002218 -0.000001195 4 8 -0.000001039 -0.000001247 -0.000000584 5 7 0.000004449 -0.000001199 0.000000163 6 7 0.000004306 -0.000003525 -0.000000756 7 7 0.000007084 -0.000002895 -0.000000184 8 7 -0.000001407 0.000001199 0.000000209 9 7 -0.000003544 -0.000007244 -0.000003189 10 6 0.000006016 -0.000004462 -0.000000930 11 6 0.000006196 -0.000000965 0.000000504 12 6 0.000003061 0.000000588 0.000000608 13 6 0.000000249 0.000000807 0.000000253 14 6 -0.000001068 0.000003057 0.000001021 15 6 -0.000003850 0.000003270 0.000000725 16 6 -0.000000927 0.000003044 0.000000970 17 6 -0.000000310 0.000003825 0.000001425 18 6 -0.000001098 0.000001573 0.000000496 19 6 -0.000003197 -0.000005699 -0.000002628 20 6 -0.000001612 -0.000000281 -0.000000324 21 6 -0.000000892 -0.000000119 -0.000000101 22 6 -0.000001347 -0.000001908 -0.000000903 23 6 -0.000002607 -0.000003908 -0.000001774 24 6 -0.000003336 -0.000004105 -0.000001948 25 6 -0.000002786 -0.000002313 -0.000001269 26 6 0.000000145 0.000000897 0.000000298 27 6 -0.000001248 -0.000000724 -0.000000358 28 6 -0.000001198 -0.000000641 -0.000000401 29 6 -0.000000017 0.000001100 0.000000395 30 6 0.000001319 0.000002697 0.000001279 31 6 0.000001507 0.000002475 0.000001176 32 1 0.000006304 -0.000006383 -0.000001576 33 1 0.000006577 0.000000865 0.000001198 34 1 -0.000001245 -0.000001143 -0.000000596 35 1 -0.000000069 0.000004545 0.000001725 36 1 0.000000076 0.000004565 0.000001746 37 1 0.000000087 0.000001426 0.000000538 38 1 -0.000000837 -0.000001730 -0.000000789 39 1 -0.000004297 -0.000005636 -0.000002705 40 1 -0.000003396 -0.000002438 -0.000001387 41 1 -0.000002144 -0.000002107 -0.000001081 42 1 -0.000000083 0.000001122 0.000000391 43 1 0.000002375 0.000004064 0.000001837 44 1 0.000003920 0.000002240 0.000001372 45 1 0.000002978 0.000000066 0.000000396 46 1 -0.000004803 0.000001710 0.000000012 47 1 -0.000004747 0.000004847 0.000001205 48 1 -0.000004007 0.000003390 0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007244 RMS 0.000002681 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 0.000000026 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= 9.55D-12 DEPred=-1.35D-11 R=-7.08D-01 Trust test=-7.08D-01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.08882095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00000 0.00000 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24162 -0.00000 0.00000 0.00001 0.00001 1.24163 D6 -0.85336 0.00000 0.00000 0.00001 0.00001 -0.85335 D7 -2.93646 0.00000 0.00000 0.00001 0.00001 -2.93645 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 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0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.256010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902438 8.102883 6.706426 2 9 0 -1.699282 11.030189 3.033310 3 9 0 2.320443 9.171561 -0.074982 4 8 0 1.177587 8.315612 4.491149 5 7 0 1.079828 11.286292 4.981162 6 7 0 2.364991 11.070293 5.328393 7 7 0 2.159983 13.023991 4.212446 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576363 4.014583 12.029175 10 6 0 2.968590 12.139610 4.846980 11 6 0 0.978608 12.447411 4.314598 12 6 0 0.046878 10.313648 5.240527 13 6 0 0.063547 9.133608 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261712 7.089065 3.486861 16 6 0 -1.427503 7.895021 5.824002 17 6 0 -2.170440 7.374852 8.072036 18 6 0 -0.877057 7.027932 7.795431 19 6 0 2.820368 4.524940 11.313513 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208775 6.272149 10.078872 22 6 0 0.686826 5.661140 10.934427 23 6 0 1.889664 5.153222 10.432862 24 6 0 2.180748 5.263808 9.070532 25 6 0 1.275246 5.874555 8.223245 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221024 9.172605 1.994434 28 6 0 1.316980 9.629084 0.693065 29 6 0 0.422669 10.534032 0.153053 30 6 0 -0.605855 11.000345 0.960010 31 6 0 -0.699052 10.542216 2.258821 32 1 0 4.029060 12.289111 4.964829 33 1 0 0.039479 12.822854 3.943735 34 1 0 0.993770 7.855475 5.327942 35 1 0 -2.085064 8.974368 4.124944 36 1 0 -2.727315 7.232099 8.981713 37 1 0 -1.126479 6.675070 10.482842 38 1 0 0.465406 5.580126 11.988534 39 1 0 3.109660 4.870349 8.684123 40 1 0 1.494067 5.954976 7.169061 41 1 0 1.937970 8.466345 2.381134 42 1 0 0.532957 10.865631 -0.868449 43 1 0 -1.330834 11.713243 0.596392 44 1 0 -0.907602 10.831386 5.208782 45 1 0 0.198759 9.920690 6.242959 46 1 0 -0.410910 6.452188 3.721438 47 1 0 -2.176933 6.517086 3.627399 48 1 0 -1.196970 7.386879 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647505 4.215518 4.784174 0.000000 5 N 5.382292 3.403405 5.619235 3.012410 0.000000 6 N 6.200831 4.667690 5.727445 3.114350 1.348655 7 N 7.487679 4.501059 5.766195 4.817843 2.185693 8 N 2.551119 5.225415 7.391478 2.794645 4.523123 9 N 9.328490 12.568880 13.216746 9.004155 10.430002 10 C 7.363536 5.129253 5.784040 4.237602 2.076915 11 C 6.297482 3.289576 5.639160 4.140353 1.342665 12 C 3.966712 2.904189 5.893055 2.414999 1.442322 13 C 3.993441 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753053 3.991194 5.464004 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956330 4.300908 17 C 1.711941 6.242774 9.474708 4.991699 5.951227 18 C 2.538429 6.274704 8.761424 4.098531 5.466548 19 C 8.171747 11.458938 12.310111 7.975750 9.425712 20 C 3.975516 7.546840 9.489557 4.772254 6.241996 21 C 4.688369 8.631367 10.858374 6.109041 7.265589 22 C 6.059778 9.846209 11.670425 6.985907 8.199887 23 C 6.749153 10.108048 11.258214 6.768435 8.245691 24 C 6.283957 9.206184 9.946379 5.593799 7.362424 25 C 4.971844 7.897076 8.990175 4.460587 6.311592 26 C 5.203820 2.363852 3.615359 2.349414 2.870371 27 C 6.352173 3.613594 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740382 3.611749 2.347312 4.930554 4.930353 30 C 6.833072 2.344152 3.602621 4.780941 4.369549 31 C 5.530501 1.355880 4.054957 3.669173 3.336046 32 H 8.282713 6.174913 6.167511 4.913652 3.115106 33 H 6.210109 2.658159 5.889382 4.680831 2.125935 34 H 4.140274 4.753596 5.716968 0.972490 3.449372 35 H 2.844579 2.359426 6.089890 3.348575 4.011813 36 H 2.442512 7.132029 10.548227 6.048753 6.850929 37 H 4.410669 8.648161 11.383382 6.625744 7.509970 38 H 6.753321 10.704442 12.722735 8.012544 9.057655 39 H 7.106749 9.643715 9.790057 5.760536 7.680916 40 H 4.914956 7.284209 7.969032 3.583849 5.777666 41 H 6.501523 4.497581 2.583818 2.247903 3.930478 42 H 8.764328 4.498188 2.587387 5.970213 5.890159 43 H 7.268917 2.557516 4.499190 5.745015 5.021930 44 H 3.696895 2.323565 6.410417 3.345464 2.051494 45 H 3.624451 3.890423 6.706647 2.569673 2.057495 46 H 4.224057 4.805363 5.409998 2.566734 5.213230 47 H 3.538575 4.577028 6.401582 3.903019 5.931652 48 H 4.648402 3.725025 4.678875 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849091 6.687458 0.000000 9 N 9.805659 12.011529 7.606902 0.000000 10 C 1.318912 1.355953 6.150977 10.861371 0.000000 11 C 2.201429 1.318531 5.760404 11.720734 2.082834 12 C 2.440057 3.587216 3.289159 9.910662 3.467768 13 C 3.199084 4.419369 2.954255 9.961469 4.224327 14 C 4.643880 5.818385 2.463368 10.008401 5.715316 15 C 5.691607 6.888963 3.133185 10.287397 6.727063 16 C 4.971015 6.463242 1.301480 8.865701 6.188436 17 C 6.461733 8.097022 2.300805 7.744424 7.714501 18 C 5.739150 7.616700 1.376340 6.843815 7.043551 19 C 8.880917 11.094825 6.465148 1.159381 9.991057 20 C 6.218564 8.288062 2.455724 5.377841 7.513916 21 C 7.225892 9.252748 3.729502 4.819497 8.479118 22 C 7.968864 10.078035 4.867716 3.501293 9.177910 23 C 7.829002 10.035719 5.070849 2.586439 9.009760 24 C 6.910341 9.155428 4.228682 3.501696 8.107757 25 C 6.046769 8.245224 2.849258 4.820761 7.315565 26 C 3.623608 4.165872 4.410381 11.311540 4.260286 27 C 4.003144 4.542509 5.168119 11.526007 4.471478 28 C 4.966052 4.962065 6.510770 12.850480 5.126945 29 C 5.553767 5.069203 7.179010 13.910114 5.576068 30 C 5.283331 4.724758 6.658581 13.741115 5.402140 31 C 4.369153 4.260274 5.336464 12.503959 4.764643 32 H 2.094474 2.144663 6.881638 10.889340 1.077422 33 H 3.224400 2.146904 6.089150 12.468742 3.140440 34 H 3.495039 5.414604 1.963202 8.144247 4.741840 35 H 5.064009 5.867497 3.314919 10.914581 6.006622 36 H 7.349154 8.954195 3.340512 7.705569 8.580385 37 H 7.620807 9.509337 4.075695 5.620148 8.854023 38 H 8.837864 10.897260 5.825662 3.482906 10.014717 39 H 7.089060 9.347709 4.861877 3.484181 8.221054 40 H 5.505727 7.691293 2.492031 5.632210 6.768750 41 H 3.955910 4.916821 4.920313 10.751149 4.542625 42 H 6.465222 5.755104 8.247495 14.918039 6.342039 43 H 6.038571 5.194199 7.413559 14.630737 6.060885 44 H 3.283481 3.900035 3.763848 10.634496 4.106971 45 H 2.617362 4.195219 2.695284 8.931439 3.813702 46 H 5.622706 7.073837 2.924810 9.531986 6.710784 47 H 6.652379 7.841615 3.442806 10.485837 7.718585 48 H 5.881077 6.795665 4.132935 11.228238 6.762015 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438653 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054480 4.644401 4.772416 3.903911 4.683086 18 C 6.703018 4.263464 4.238714 3.656582 4.326139 19 C 10.730445 8.836433 8.881914 8.881635 9.192095 20 C 7.544263 5.242704 5.250234 4.912800 5.438262 21 C 8.530568 6.309410 6.508919 6.131032 6.725373 22 C 9.484763 7.380776 7.568027 7.321330 7.829560 23 C 9.563909 7.548920 7.585638 7.508453 7.869282 24 C 8.698746 6.687542 6.542280 6.558380 6.808779 25 C 7.652970 5.487353 5.288074 5.200207 5.508587 26 C 3.288778 2.527655 1.516856 2.516161 3.004353 27 C 4.020731 3.635618 2.525752 3.555135 3.568257 28 C 4.601409 4.770870 3.793463 4.696252 4.572378 29 C 4.613951 5.106092 4.334196 5.072473 5.081261 30 C 3.982184 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119502 6.636150 7.564202 33 H 1.077247 2.824506 3.701122 4.708873 5.897302 34 H 4.702443 2.635690 1.919557 2.480671 3.010676 35 H 4.635092 2.753793 2.157521 1.089632 2.153933 36 H 7.919300 5.584672 5.822183 4.936931 5.688748 37 H 8.706236 6.488288 6.815125 6.306690 7.009525 38 H 10.310784 8.253302 8.534855 8.253691 8.805582 39 H 9.002555 7.132215 6.871184 7.025578 7.144448 40 H 7.110933 4.981126 4.553598 4.566513 4.736990 41 H 4.528525 3.894212 2.722211 3.780572 3.654791 42 H 5.437335 6.153093 5.413544 6.115784 6.037551 43 H 4.438196 5.042316 4.676273 5.095197 5.453679 44 H 2.639865 1.086321 2.183123 2.664023 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212737 46 H 6.182661 4.174695 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818006 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709261 1.398247 26 C 3.835225 6.192045 5.723101 10.259295 6.735349 27 C 4.828303 7.188267 6.530937 10.535841 7.363986 28 C 6.071711 8.467164 7.875494 11.878821 8.740171 29 C 6.522820 8.911505 8.508112 12.900156 9.518452 30 C 5.828942 8.134682 7.910537 12.683253 9.047373 31 C 4.499866 6.781641 6.560178 11.427222 7.714894 32 H 7.058349 8.499322 7.730608 10.101935 8.036079 33 H 5.474575 7.183824 7.018313 11.441257 8.011377 34 H 2.471883 4.215836 3.205203 7.089146 3.804142 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718738 2.721930 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580455 2.144324 41 H 4.848315 7.103292 6.269611 9.803097 6.921675 42 H 7.580028 9.971267 9.580131 13.922530 10.586924 43 H 6.474262 8.683998 8.601408 13.555843 9.809055 44 H 3.044837 4.662683 4.599777 9.536078 5.744265 45 H 2.631271 3.929366 3.454794 7.854774 4.314314 46 H 2.745178 4.782777 4.140796 8.473196 5.014647 47 H 2.699151 4.526655 4.395808 9.381792 5.560732 48 H 3.427843 5.713707 5.375100 10.150645 6.475174 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015671 9.054210 9.000452 7.886275 6.675576 27 C 8.707187 9.619731 9.370677 8.140695 7.048274 28 C 10.084162 11.001235 10.734289 9.485973 8.414384 29 C 10.820548 11.834394 11.695284 10.506547 9.357650 30 C 10.279453 11.387147 11.408391 10.317634 9.086631 31 C 8.923399 10.050458 10.127076 9.085937 7.826831 32 H 8.961949 9.525578 9.241067 8.344336 7.703720 33 H 8.978489 10.028906 10.215439 9.381271 8.253495 34 H 5.150182 6.028432 5.845083 4.704533 3.519382 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910035 4.235252 5.267263 5.288774 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287230 9.088089 8.706862 7.420460 6.425484 42 H 11.895129 12.900321 12.735459 11.527315 10.398113 43 H 10.990084 12.147998 12.254045 11.213271 9.952428 44 H 6.707666 7.877604 8.207147 7.446404 6.198548 45 H 5.309630 6.355458 6.568348 5.797413 4.631584 46 H 6.363194 7.338800 7.212708 6.061496 4.841802 47 H 6.749455 7.894708 8.044356 7.084333 5.783787 48 H 7.780926 8.868496 8.852815 7.736629 6.467083 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140966 5.140129 5.716563 6.264148 6.259548 33 H 3.391193 4.303503 4.732761 4.444638 3.555364 34 H 3.181807 3.591484 4.973152 5.854938 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235023 8.256937 9.529089 9.938330 9.113067 37 H 8.325895 9.154317 10.513631 11.135349 10.472029 38 H 10.034663 10.647014 12.029417 12.830496 12.335101 39 H 8.102672 8.174858 9.471868 10.586614 10.537734 40 H 5.847123 6.099545 7.447748 8.446302 8.271501 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360045 3.611983 4.716918 5.485406 5.324398 47 H 3.996064 4.611341 5.522887 5.913110 5.448198 48 H 2.664159 3.039033 3.795495 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720941 0.000000 33 H 2.930132 4.152623 0.000000 34 H 4.416303 5.385347 5.244192 0.000000 35 H 2.803854 7.005387 4.399700 3.489749 0.000000 36 H 7.763247 9.346515 8.018286 5.252153 5.199633 37 H 9.097914 9.409862 9.050669 5.697526 6.828508 38 H 10.983880 10.346137 10.833158 7.058319 8.936544 39 H 9.378746 8.349640 9.753954 4.965070 8.038299 40 H 7.068451 7.169805 7.725690 2.692937 5.585119 41 H 3.358287 5.065736 5.002515 3.154101 4.414042 42 H 3.376724 6.948106 5.218368 6.904249 5.946839 43 H 2.129348 6.938540 3.783345 6.532513 4.530009 44 H 2.971428 5.153165 2.542292 3.533477 2.451456 45 H 4.131067 4.681265 3.705989 2.394663 3.255359 46 H 4.353229 7.438349 6.390434 2.554055 3.054014 47 H 4.500979 8.580172 6.691431 3.838814 2.508830 48 H 3.199623 7.596614 5.773578 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264144 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303705 4.943408 4.291269 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845179 10.139075 7.350627 5.424783 42 H 10.993527 12.213368 13.901193 11.568684 9.467832 43 H 9.609600 11.098056 13.062255 11.487149 9.183555 44 H 5.522792 6.718525 8.684810 7.984382 5.778415 45 H 4.826096 5.501537 7.205777 6.319697 4.273450 46 H 5.800386 6.802815 8.359025 6.286881 3.970171 47 H 5.429810 6.937255 8.818641 7.498684 5.131820 48 H 6.718283 8.072714 9.857305 7.990344 5.624791 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478133 7.181694 6.118547 1.767180 0.000000 46 H 3.372015 6.437114 6.187962 4.651480 4.331313 47 H 4.720722 6.816598 6.074779 4.767091 4.906077 48 H 3.316141 5.104179 4.705440 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972180739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573674632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1364 31. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000033 0.000005418 0.000002059 2 9 0.000002767 0.000004170 0.000001944 3 9 -0.000002585 -0.000002197 -0.000001139 4 8 -0.000001027 -0.000001267 -0.000000645 5 7 0.000004815 -0.000001223 0.000000106 6 7 0.000004401 -0.000003480 -0.000000790 7 7 0.000007099 -0.000002823 -0.000000236 8 7 -0.000001414 0.000001205 0.000000332 9 7 -0.000003626 -0.000007188 -0.000003244 10 6 0.000005912 -0.000004731 -0.000000829 11 6 0.000005985 -0.000000787 0.000000572 12 6 0.000002966 0.000000547 0.000000603 13 6 0.000000287 0.000000664 0.000000393 14 6 -0.000001089 0.000003029 0.000001012 15 6 -0.000003821 0.000003274 0.000000742 16 6 -0.000000779 0.000002985 0.000001084 17 6 -0.000000288 0.000003769 0.000001368 18 6 -0.000001022 0.000001611 0.000000407 19 6 -0.000002893 -0.000005889 -0.000002377 20 6 -0.000001579 -0.000000301 -0.000000306 21 6 -0.000000926 -0.000000095 -0.000000250 22 6 -0.000001551 -0.000001836 -0.000000865 23 6 -0.000002667 -0.000003857 -0.000001900 24 6 -0.000003307 -0.000004047 -0.000002133 25 6 -0.000002890 -0.000002252 -0.000001234 26 6 0.000000249 0.000000808 0.000000420 27 6 -0.000001071 -0.000000785 -0.000000552 28 6 -0.000001239 -0.000000619 -0.000000375 29 6 0.000000032 0.000001050 0.000000425 30 6 0.000001420 0.000002716 0.000001079 31 6 0.000001299 0.000002671 0.000001162 32 1 0.000006313 -0.000006374 -0.000001614 33 1 0.000006521 0.000000890 0.000001187 34 1 -0.000001278 -0.000001112 -0.000000587 35 1 -0.000000118 0.000004594 0.000001705 36 1 0.000000064 0.000004576 0.000001728 37 1 0.000000098 0.000001367 0.000000544 38 1 -0.000000838 -0.000001774 -0.000000727 39 1 -0.000004252 -0.000005626 -0.000002683 40 1 -0.000003371 -0.000002427 -0.000001337 41 1 -0.000002168 -0.000002109 -0.000001083 42 1 -0.000000101 0.000001119 0.000000432 43 1 0.000002381 0.000004059 0.000001862 44 1 0.000003858 0.000002244 0.000001349 45 1 0.000002977 0.000000069 0.000000426 46 1 -0.000004803 0.000001718 0.000000020 47 1 -0.000004759 0.000004842 0.000001205 48 1 -0.000004015 0.000003408 0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007188 RMS 0.000002681 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 0.000000052 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 4.46D-11 DEPred=-6.26D-12 R=-7.12D+00 Trust test=-7.12D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.36454837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -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 0.000282 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.375204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902458 8.102834 6.706408 2 9 0 -1.699257 11.030213 3.033341 3 9 0 2.320413 9.171554 -0.075003 4 8 0 1.177580 8.315576 4.491128 5 7 0 1.079858 11.286269 4.981152 6 7 0 2.365036 11.070245 5.328317 7 7 0 2.159995 13.023981 4.212441 8 7 0 -0.480229 7.326225 6.511743 9 7 0 3.576372 4.014653 12.029215 10 6 0 2.968622 12.139571 4.846909 11 6 0 0.978619 12.447410 4.314632 12 6 0 0.046911 10.313626 5.240534 13 6 0 0.063552 9.133594 4.239013 14 6 0 -1.257830 8.318820 4.395546 15 6 0 -1.261743 7.089077 3.486851 16 6 0 -1.427507 7.895015 5.824000 17 6 0 -2.170462 7.374803 8.072018 18 6 0 -0.877067 7.027916 7.795427 19 6 0 2.820374 4.524993 11.313545 20 6 0 0.069199 6.385526 8.712606 21 6 0 -0.208818 6.272090 10.078863 22 6 0 0.686786 5.661100 10.934427 23 6 0 1.889666 5.153257 10.432883 24 6 0 2.180785 5.263899 9.070565 25 6 0 1.275279 5.874627 8.223270 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221011 9.172594 1.994422 28 6 0 1.316964 9.629085 0.693057 29 6 0 0.422664 10.534054 0.153062 30 6 0 -0.605846 11.000374 0.960031 31 6 0 -0.699041 10.542234 2.258838 32 1 0 4.029100 12.289058 4.964711 33 1 0 0.039476 12.822875 3.943824 34 1 0 0.993770 7.855449 5.327928 35 1 0 -2.085062 8.974386 4.124957 36 1 0 -2.727345 7.232031 8.981687 37 1 0 -1.126555 6.674952 10.482819 38 1 0 0.465337 5.580041 11.988525 39 1 0 3.109729 4.870498 8.684173 40 1 0 1.494130 5.955092 7.169096 41 1 0 1.937949 8.466318 2.381108 42 1 0 0.532948 10.865662 -0.868438 43 1 0 -1.330817 11.713288 0.596427 44 1 0 -0.907567 10.831369 5.208812 45 1 0 0.198809 9.920660 6.242960 46 1 0 -0.410948 6.452186 3.721416 47 1 0 -2.176971 6.517110 3.627392 48 1 0 -1.197005 7.386899 2.441872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848573 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647519 4.215518 4.784174 0.000000 5 N 5.382342 3.403383 5.619226 3.012423 0.000000 6 N 6.200899 4.667654 5.727380 3.114344 1.348655 7 N 7.487722 4.501023 5.766204 4.817871 2.185693 8 N 2.551119 5.225403 7.391486 2.794644 4.523111 9 N 9.328491 12.568854 13.216775 9.004160 10.429965 10 C 7.363597 5.129210 5.783988 4.237611 2.076915 11 C 6.297515 3.289555 5.639196 4.140385 1.342665 12 C 3.966757 2.904187 5.893053 2.415001 1.442322 13 C 3.993459 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789368 2.437287 3.822757 15 C 3.753025 3.991196 5.464005 2.909153 5.033136 16 C 1.731275 4.206078 7.104554 2.956332 4.300916 17 C 1.711941 6.242782 9.474715 4.991714 5.951268 18 C 2.538429 6.274699 8.761434 4.098541 5.466559 19 C 8.171748 11.458915 12.310138 7.975754 9.425679 20 C 3.975516 7.546828 9.489573 4.772262 6.241992 21 C 4.688366 8.631369 10.858402 6.109069 7.265627 22 C 6.059776 9.846204 11.670457 6.985930 8.199909 23 C 6.749154 10.108027 11.258238 6.768440 8.245665 24 C 6.283960 9.206149 9.946390 5.593782 7.362355 25 C 4.971847 7.897044 8.990182 4.460567 6.311528 26 C 5.203832 2.363852 3.615359 2.349414 2.870361 27 C 6.352180 3.613595 2.343332 2.640059 3.661708 28 C 7.502889 4.066654 1.343935 4.021204 4.603286 29 C 7.740388 3.611749 2.347312 4.930554 4.930334 30 C 6.833082 2.344152 3.602621 4.780941 4.369525 31 C 5.530514 1.355880 4.054957 3.669173 3.336025 32 H 8.282782 6.174865 6.167427 4.913655 3.115106 33 H 6.210123 2.658159 5.889465 4.680873 2.125936 34 H 4.140289 4.753593 5.716972 0.972490 3.449375 35 H 2.844579 2.359427 6.089889 3.348574 4.011807 36 H 2.442511 7.132038 10.548234 6.048771 6.850979 37 H 4.410665 8.648180 11.383418 6.625786 7.510049 38 H 6.753317 10.704446 12.722773 8.012577 9.057701 39 H 7.106753 9.643668 9.790059 5.760502 7.680811 40 H 4.914963 7.284164 7.969024 3.583797 5.777557 41 H 6.501529 4.497581 2.583818 2.247903 3.930480 42 H 8.764332 4.498189 2.587387 5.970213 5.890139 43 H 7.268927 2.557517 4.499190 5.745015 5.021904 44 H 3.696930 2.323571 6.410424 3.345464 2.051493 45 H 3.624518 3.890426 6.706640 2.569670 2.057497 46 H 4.224031 4.805364 5.409999 2.566730 5.213233 47 H 3.538529 4.577031 6.401583 3.903016 5.931651 48 H 4.648375 3.725028 4.678876 3.271169 5.180457 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849095 6.687451 0.000000 9 N 9.805649 12.011497 7.606906 0.000000 10 C 1.318912 1.355953 6.150980 10.861362 0.000000 11 C 2.201430 1.318532 5.760389 11.720687 2.082834 12 C 2.440058 3.587216 3.289136 9.910618 3.467768 13 C 3.199067 4.419377 2.954248 9.961461 4.224319 14 C 4.643873 5.818384 2.463371 10.008409 5.715309 15 C 5.691592 6.888967 3.133205 10.287440 6.727053 16 C 4.971033 6.463249 1.301479 8.865704 6.188450 17 C 6.461805 8.097061 2.300805 7.744424 7.714566 18 C 5.739189 7.616714 1.376340 6.843817 7.043586 19 C 8.880913 11.094799 6.465151 1.159381 9.991054 20 C 6.218591 8.288064 2.455725 5.377842 7.513941 21 C 7.225975 9.252795 3.729505 4.819497 8.479198 22 C 7.968930 10.078068 4.867720 3.501293 9.177976 23 C 7.829006 10.035700 5.070851 2.586439 9.009764 24 C 6.910284 9.155363 4.228682 3.501697 8.107702 25 C 6.046716 8.245164 2.849258 4.820762 7.315514 26 C 3.623563 4.165870 4.410379 11.311538 4.260252 27 C 4.003090 4.542519 5.168123 11.526021 4.471440 28 C 4.965988 4.962065 6.510774 12.850496 5.126890 29 C 5.553699 5.069183 7.179012 13.910121 5.576001 30 C 5.283270 4.724726 6.658578 13.741109 5.402075 31 C 4.369103 4.260248 5.336459 12.503948 4.764593 32 H 2.094474 2.144663 6.881647 10.889350 1.077422 33 H 3.224400 2.146904 6.089127 12.468679 3.140440 34 H 3.495038 5.414621 1.963204 8.144249 4.741848 35 H 5.063998 5.867485 3.314917 10.914581 6.006608 36 H 7.349241 8.954243 3.340512 7.705569 8.580465 37 H 7.620938 9.509428 4.075700 5.620147 8.854153 38 H 8.837962 10.897320 5.825666 3.482905 10.014817 39 H 7.088950 9.347602 4.861876 3.484183 8.220945 40 H 5.505610 7.691188 2.492030 5.632210 6.768638 41 H 3.955866 4.916846 4.920320 10.751173 4.542603 42 H 6.465151 5.755081 8.247498 14.918050 6.341967 43 H 6.038511 5.194155 7.413555 14.630725 6.060816 44 H 3.283485 3.900030 3.763813 10.634436 4.106971 45 H 2.617376 4.195218 2.695261 8.931383 3.813711 46 H 5.622694 7.073850 2.924837 9.532041 6.710781 47 H 6.652369 7.841615 3.442831 10.485889 7.718577 48 H 5.881049 6.795665 4.132953 11.228282 6.761993 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438669 1.547836 0.000000 14 C 4.696116 2.528953 1.560259 0.000000 15 C 5.866530 3.896883 2.549942 1.529056 0.000000 16 C 5.365812 2.892062 2.503900 1.499627 2.477757 17 C 7.054502 4.644429 4.772430 3.903910 4.683073 18 C 6.703016 4.263462 4.238717 3.656584 4.326147 19 C 10.730402 8.836392 8.881906 8.881642 9.192134 20 C 7.544247 5.242686 5.250233 4.912804 5.438282 21 C 8.530589 6.309425 6.508935 6.131038 6.725381 22 C 9.484770 7.380776 7.568038 7.321337 7.829577 23 C 9.563874 7.548884 7.585631 7.508459 7.869316 24 C 8.698674 6.687474 6.542255 6.558385 6.808828 25 C 7.652904 5.487287 5.288048 5.200211 5.508633 26 C 3.288797 2.527654 1.516856 2.516161 3.004353 27 C 4.020764 3.635617 2.525752 3.555134 3.568257 28 C 4.601439 4.770868 3.793463 4.696252 4.572380 29 C 4.613966 5.106090 4.334196 5.072474 5.081264 30 C 3.982184 4.384110 3.832061 4.406652 4.702475 31 C 3.266577 3.082079 2.546941 3.133901 3.707957 32 H 3.122998 4.453790 5.119489 6.636141 7.564185 33 H 1.077247 2.824507 3.701150 4.708881 5.897325 34 H 4.702458 2.635681 1.919556 2.480675 3.010685 35 H 4.635085 2.753795 2.157521 1.089632 2.153933 36 H 7.919328 5.584707 5.822199 4.936929 5.688730 37 H 8.706295 6.488338 6.815158 6.306697 7.009518 38 H 10.310812 8.253320 8.534875 8.253698 8.805592 39 H 9.002451 7.132121 6.871144 7.025583 7.144509 40 H 7.110831 4.981026 4.553549 4.566516 4.737054 41 H 4.528567 3.894212 2.722211 3.780572 3.654790 42 H 5.437349 6.153090 5.413544 6.115785 6.037554 43 H 4.438184 5.042313 4.676273 5.095199 5.453683 44 H 2.639857 1.086321 2.183123 2.664017 4.134652 45 H 3.272769 1.087361 2.157214 2.846160 4.212745 46 H 6.182679 4.174695 2.771824 2.157773 1.088349 47 H 6.752667 4.686301 3.498573 2.163572 1.088366 48 H 5.818019 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715999 6.598284 5.684439 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714122 3.015203 2.496380 3.708475 1.398864 22 C 5.964652 4.392497 3.763927 2.446766 2.417166 23 C 6.305766 5.195535 4.257386 1.427059 2.791405 24 C 5.521117 4.938255 3.753424 2.446633 2.417639 25 C 4.140473 3.761188 2.479056 3.709262 1.398247 26 C 3.835227 6.192054 5.723105 10.259293 6.735351 27 C 4.828305 7.188276 6.530945 10.535854 7.363995 28 C 6.071713 8.467172 7.875501 11.878837 8.740181 29 C 6.522821 8.911511 8.508117 12.900163 9.518457 30 C 5.828943 8.134688 7.910539 12.683248 9.047372 31 C 4.499867 6.781648 6.560178 11.427212 7.714890 32 H 7.058367 8.499401 7.730656 10.101950 8.036120 33 H 5.474569 7.183822 7.018294 11.441198 8.011344 34 H 2.471889 4.215852 3.205213 7.089149 3.804150 35 H 2.117586 4.259725 4.326702 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825321 2.718730 2.721930 4.570632 2.155747 38 H 6.851520 5.050508 4.634702 2.667381 3.396671 39 H 6.157500 5.875941 4.619400 2.667713 3.397195 40 H 3.756135 4.032379 2.676904 4.580454 2.144324 41 H 4.848318 7.103302 6.269623 9.803119 6.921690 42 H 7.580030 9.971273 9.580136 13.922539 10.586931 43 H 6.474263 8.684004 8.601407 13.555832 9.809050 44 H 3.044827 4.662693 4.599758 9.536021 5.744230 45 H 2.631287 3.929413 3.454799 7.854722 4.314293 46 H 2.745179 4.782766 4.140809 8.473248 5.014675 47 H 2.699149 4.526631 4.395815 9.381841 5.560756 48 H 3.427842 5.713695 5.375107 10.150685 6.475193 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015688 9.054223 9.000451 7.886258 6.675558 27 C 8.707211 9.619755 9.370689 8.140692 7.048268 28 C 10.084185 11.001259 10.734303 9.485973 8.414381 29 C 10.820566 11.834411 11.695290 10.506540 9.357643 30 C 10.279465 11.387156 11.408387 10.317617 9.086614 31 C 8.923409 10.050464 10.127067 9.085914 7.826809 32 H 8.962053 9.525670 9.241090 8.344289 7.703678 33 H 8.978482 10.028886 10.215387 9.381194 8.253424 34 H 5.150207 6.028452 5.845087 4.704516 3.519362 35 H 6.802331 8.064112 8.377913 7.511605 6.139753 36 H 2.910028 4.235246 5.267264 5.288779 4.294035 37 H 1.080610 2.126041 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287260 9.088120 8.706882 7.420465 6.425485 42 H 11.895147 12.900339 12.735467 11.527311 10.398108 43 H 10.990092 12.148002 12.254036 11.213251 9.952409 44 H 6.707658 7.877584 8.207095 7.446327 6.198473 45 H 5.309649 6.355457 6.568302 5.797327 4.631501 46 H 6.363209 7.338826 7.212755 6.061560 4.841862 47 H 6.749455 7.894721 8.044399 7.084400 5.783849 48 H 7.780935 8.868514 8.852850 7.736677 6.467126 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140920 5.140071 5.716483 6.264056 6.259465 33 H 3.391246 4.303574 4.732838 4.444707 3.555414 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235035 8.256947 9.529097 9.938336 9.113074 37 H 8.325925 9.154352 10.513664 11.135377 10.472053 38 H 10.034685 10.647045 12.029448 12.830520 12.335117 39 H 8.102643 8.174843 9.471858 10.586597 10.537706 40 H 5.847087 6.099522 7.447731 8.446281 8.271473 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896752 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898345 4.196985 5.175526 5.236270 4.262832 45 H 3.443815 4.433349 5.668925 6.124804 5.451843 46 H 3.360045 3.611983 4.716920 5.485409 5.324402 47 H 3.996065 4.611341 5.522888 5.913113 5.448202 48 H 2.664159 3.039033 3.795497 4.215040 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720879 0.000000 33 H 2.930172 4.152623 0.000000 34 H 4.416303 5.385355 5.244210 0.000000 35 H 2.803854 7.005371 4.399697 3.489751 0.000000 36 H 7.763256 9.346612 8.018285 5.252171 5.199630 37 H 9.097939 9.410020 9.050693 5.697565 6.828510 38 H 10.983894 10.346268 10.833153 7.058348 8.936544 39 H 9.378712 8.349531 9.753853 4.965037 8.038296 40 H 7.068415 7.169694 7.725596 2.692883 5.585117 41 H 3.358287 5.065694 5.002586 3.154106 4.414041 42 H 3.376724 6.948005 5.218436 6.904252 5.946839 43 H 2.129348 6.938453 3.783379 6.532513 4.530010 44 H 2.971435 5.153167 2.542278 3.533465 2.451453 45 H 4.131067 4.681277 3.705977 2.394649 3.255371 46 H 4.353232 7.438339 6.390464 2.554067 3.054014 47 H 4.500982 8.580159 6.691445 3.838824 2.508829 48 H 3.199626 7.596582 5.773611 3.653539 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264126 0.000000 38 H 4.686509 2.449510 0.000000 39 H 6.303712 4.943407 4.291270 0.000000 40 H 4.768324 4.285667 4.942264 2.466163 0.000000 41 H 8.176556 8.845219 10.139114 7.350620 5.424764 42 H 10.993532 12.213396 13.901218 11.568672 9.467815 43 H 9.609607 11.098077 13.062266 11.487117 9.183525 44 H 5.522809 6.718550 8.684804 7.984284 5.778317 45 H 4.826150 5.501601 7.205798 6.319582 4.273326 46 H 5.800371 6.802815 8.359043 6.286959 3.970254 47 H 5.429779 6.937231 8.818641 7.498771 5.131911 48 H 6.718266 8.072711 9.857317 7.990404 5.624849 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656859 6.245737 4.714978 0.000000 45 H 4.478127 7.181690 6.118546 1.767179 0.000000 46 H 3.372013 6.437117 6.187965 4.651476 4.331317 47 H 4.720721 6.816601 6.074783 4.767086 4.906087 48 H 3.316139 5.104183 4.705445 4.427652 4.776664 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704099 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973254692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574748537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000013 -0.000022 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2361. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2590 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2361. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2726 373. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000185 0.000005379 0.000002050 2 9 0.000002847 0.000004093 0.000001935 3 9 -0.000002498 -0.000002227 -0.000001214 4 8 -0.000000966 -0.000001249 -0.000000536 5 7 0.000004147 -0.000001177 0.000000297 6 7 0.000004318 -0.000003637 -0.000000817 7 7 0.000007092 -0.000003018 -0.000000105 8 7 -0.000001383 0.000001154 0.000000165 9 7 -0.000003527 -0.000007252 -0.000003210 10 6 0.000006047 -0.000004171 -0.000000964 11 6 0.000006350 -0.000001082 0.000000299 12 6 0.000003072 0.000000639 0.000000605 13 6 0.000000215 0.000000955 0.000000223 14 6 -0.000001015 0.000003090 0.000001022 15 6 -0.000003863 0.000003250 0.000000713 16 6 -0.000001051 0.000003085 0.000000947 17 6 -0.000000260 0.000003878 0.000001461 18 6 -0.000001161 0.000001531 0.000000545 19 6 -0.000003262 -0.000005685 -0.000002628 20 6 -0.000001623 -0.000000271 -0.000000316 21 6 -0.000000833 -0.000000135 -0.000000096 22 6 -0.000001327 -0.000001893 -0.000000908 23 6 -0.000002645 -0.000003873 -0.000001784 24 6 -0.000003374 -0.000004112 -0.000001961 25 6 -0.000002769 -0.000002345 -0.000001244 26 6 0.000000095 0.000000940 0.000000231 27 6 -0.000001328 -0.000000710 -0.000000250 28 6 -0.000001188 -0.000000640 -0.000000465 29 6 -0.000000039 0.000001117 0.000000387 30 6 0.000001264 0.000002679 0.000001406 31 6 0.000001624 0.000002388 0.000001149 32 1 0.000006278 -0.000006400 -0.000001544 33 1 0.000006624 0.000000864 0.000001206 34 1 -0.000001246 -0.000001144 -0.000000627 35 1 -0.000000061 0.000004528 0.000001729 36 1 0.000000088 0.000004555 0.000001751 37 1 0.000000092 0.000001455 0.000000544 38 1 -0.000000815 -0.000001722 -0.000000802 39 1 -0.000004292 -0.000005659 -0.000002698 40 1 -0.000003398 -0.000002456 -0.000001397 41 1 -0.000002123 -0.000002105 -0.000001070 42 1 -0.000000068 0.000001120 0.000000376 43 1 0.000002370 0.000004066 0.000001828 44 1 0.000003973 0.000002237 0.000001393 45 1 0.000002983 0.000000017 0.000000380 46 1 -0.000004813 0.000001717 0.000000005 47 1 -0.000004742 0.000004854 0.000001211 48 1 -0.000003996 0.000003371 0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007252 RMS 0.000002683 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 0.000000071 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 3.59D-11 DEPred=-3.38D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.10312557D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39989 0.60011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 0.00000 2.56224 R4 2.53967 0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 0.00000 -0.00000 2.49166 R13 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0.00000 0.00000 -0.00000 -0.00000 -3.14062 D97 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D98 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 -0.00000 0.00000 -3.11924 D108 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 -0.00000 0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 -0.00000 0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 -0.00000 0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 -0.00000 0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.719161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102863 6.706418 2 9 0 -1.699272 11.030199 3.033323 3 9 0 2.320430 9.171557 -0.074991 4 8 0 1.177584 8.315598 4.491141 5 7 0 1.079841 11.286283 4.981158 6 7 0 2.365009 11.070274 5.328364 7 7 0 2.159989 13.023986 4.212443 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576367 4.014612 12.029191 10 6 0 2.968604 12.139593 4.846952 11 6 0 0.978614 12.447410 4.314610 12 6 0 0.046891 10.313640 5.240530 13 6 0 0.063549 9.133603 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261724 7.089070 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170449 7.374832 8.072029 18 6 0 -0.877061 7.027925 7.795430 19 6 0 2.820371 4.524961 11.313526 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208793 6.272123 10.078868 22 6 0 0.686809 5.661122 10.934426 23 6 0 1.889665 5.153236 10.432871 24 6 0 2.180764 5.263847 9.070546 25 6 0 1.275260 5.874586 8.223256 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221018 9.172601 1.994429 28 6 0 1.316972 9.629084 0.693061 29 6 0 0.422666 10.534041 0.153056 30 6 0 -0.605852 11.000357 0.960018 31 6 0 -0.699048 10.542224 2.258828 32 1 0 4.029077 12.289089 4.964784 33 1 0 0.039480 12.822862 3.943769 34 1 0 0.993770 7.855465 5.327936 35 1 0 -2.085063 8.974376 4.124950 36 1 0 -2.727327 7.232071 8.981702 37 1 0 -1.126511 6.675019 10.482832 38 1 0 0.465377 5.580089 11.988530 39 1 0 3.109689 4.870413 8.684144 40 1 0 1.494094 5.955026 7.169076 41 1 0 1.937961 8.466334 2.381123 42 1 0 0.532952 10.865643 -0.868445 43 1 0 -1.330828 11.713261 0.596406 44 1 0 -0.907588 10.831380 5.208794 45 1 0 0.198779 9.920679 6.242960 46 1 0 -0.410925 6.452188 3.721429 47 1 0 -2.176949 6.517096 3.627397 48 1 0 -1.196984 7.386887 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382313 3.403397 5.619232 3.012414 0.000000 6 N 6.200859 4.667676 5.727421 3.114347 1.348655 7 N 7.487698 4.501045 5.766198 4.817853 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523118 9 N 9.328490 12.568870 13.216758 9.004157 10.429987 10 C 7.363561 5.129237 5.784020 4.237605 2.076915 11 C 6.297496 3.289568 5.639173 4.140365 1.342665 12 C 3.966731 2.904188 5.893054 2.414999 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753041 3.991195 5.464004 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242778 9.474710 4.991705 5.951245 18 C 2.538429 6.274702 8.761428 4.098535 5.466553 19 C 8.171747 11.458929 12.310122 7.975752 9.425699 20 C 3.975516 7.546836 9.489563 4.772257 6.241994 21 C 4.688368 8.631368 10.858386 6.109053 7.265605 22 C 6.059777 9.846208 11.670439 6.985917 8.199897 23 C 6.749154 10.108040 11.258224 6.768437 8.245680 24 C 6.283958 9.206169 9.946383 5.593792 7.362395 25 C 4.971845 7.897062 8.990178 4.460579 6.311565 26 C 5.203825 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613594 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603294 29 C 7.740385 3.611749 2.347312 4.930554 4.930346 30 C 6.833076 2.344152 3.602621 4.780941 4.369540 31 C 5.530507 1.355880 4.054957 3.669173 3.336038 32 H 8.282741 6.174895 6.167480 4.913653 3.115106 33 H 6.210117 2.658159 5.889413 4.680846 2.125935 34 H 4.140280 4.753595 5.716970 0.972490 3.449373 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442511 7.132033 10.548229 6.048761 6.850950 37 H 4.410667 8.648170 11.383397 6.625762 7.510004 38 H 6.753319 10.704445 12.722751 8.012559 9.057675 39 H 7.106751 9.643695 9.790057 5.760522 7.680871 40 H 4.914959 7.284190 7.969028 3.583827 5.777620 41 H 6.501525 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890152 43 H 7.268921 2.557516 4.499190 5.745015 5.021920 44 H 3.696910 2.323568 6.410420 3.345464 2.051494 45 H 3.624478 3.890424 6.706645 2.569672 2.057496 46 H 4.224046 4.805363 5.409998 2.566732 5.213231 47 H 3.538556 4.577029 6.401581 3.903018 5.931652 48 H 4.648391 3.725026 4.678875 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687455 0.000000 9 N 9.805654 12.011515 7.606904 0.000000 10 C 1.318912 1.355953 6.150977 10.861366 0.000000 11 C 2.201429 1.318532 5.760398 11.720715 2.082834 12 C 2.440057 3.587216 3.289150 9.910645 3.467768 13 C 3.199077 4.419372 2.954252 9.961466 4.224324 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691601 6.888964 3.133193 10.287415 6.727059 16 C 4.971022 6.463245 1.301480 8.865702 6.188441 17 C 6.461762 8.097039 2.300805 7.744424 7.714527 18 C 5.739165 7.616706 1.376340 6.843816 7.043565 19 C 8.880914 11.094814 6.465149 1.159381 9.991055 20 C 6.218574 8.288063 2.455724 5.377842 7.513926 21 C 7.225925 9.252768 3.729503 4.819498 8.479151 22 C 7.968890 10.078049 4.867718 3.501293 9.177937 23 C 7.829002 10.035711 5.070850 2.586439 9.009760 24 C 6.910316 9.155400 4.228682 3.501697 8.107732 25 C 6.046745 8.245197 2.849258 4.820762 7.315542 26 C 3.623591 4.165871 4.410380 11.311540 4.260273 27 C 4.003124 4.542513 5.168121 11.526013 4.471464 28 C 4.966028 4.962065 6.510772 12.850487 5.126924 29 C 5.553742 5.069195 7.179011 13.910117 5.576043 30 C 5.283308 4.724746 6.658579 13.741113 5.402115 31 C 4.369134 4.260264 5.336462 12.503955 4.764624 32 H 2.094474 2.144663 6.881641 10.889342 1.077422 33 H 3.224400 2.146904 6.089141 12.468717 3.140440 34 H 3.495038 5.414610 1.963203 8.144248 4.741842 35 H 5.064004 5.867493 3.314918 10.914582 6.006617 36 H 7.349189 8.954216 3.340512 7.705569 8.580418 37 H 7.620861 9.509377 4.075697 5.620147 8.854077 38 H 8.837904 10.897286 5.825664 3.482906 10.014758 39 H 7.089012 9.347663 4.861877 3.484182 8.221006 40 H 5.505676 7.691247 2.492030 5.632210 6.768701 41 H 3.955894 4.916830 4.920316 10.751159 4.542617 42 H 6.465195 5.755095 8.247496 14.918044 6.342012 43 H 6.038548 5.194182 7.413557 14.630733 6.060859 44 H 3.283483 3.900034 3.763834 10.634473 4.106971 45 H 2.617367 4.195219 2.695275 8.931417 3.813706 46 H 5.622701 7.073841 2.924821 9.532008 6.710783 47 H 6.652375 7.841615 3.442816 10.485858 7.718582 48 H 5.881066 6.795665 4.132943 11.228256 6.762006 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054490 4.644413 4.772422 3.903910 4.683080 18 C 6.703018 4.263464 4.238715 3.656582 4.326142 19 C 10.730428 8.836417 8.881911 8.881638 9.192111 20 C 7.544257 5.242697 5.250234 4.912802 5.438270 21 C 8.530578 6.309417 6.508926 6.131034 6.725376 22 C 9.484768 7.380777 7.568032 7.321333 7.829566 23 C 9.563895 7.548906 7.585635 7.508456 7.869296 24 C 8.698716 6.687514 6.542270 6.558382 6.808799 25 C 7.652942 5.487326 5.288063 5.200208 5.508606 26 C 3.288785 2.527655 1.516856 2.516160 3.004353 27 C 4.020743 3.635618 2.525752 3.555134 3.568256 28 C 4.601420 4.770869 3.793463 4.696252 4.572378 29 C 4.613956 5.106092 4.334196 5.072473 5.081262 30 C 3.982183 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701132 4.708876 5.897310 34 H 4.702448 2.635686 1.919557 2.480673 3.010680 35 H 4.635090 2.753794 2.157521 1.089632 2.153933 36 H 7.919312 5.584687 5.822190 4.936930 5.688740 37 H 8.706263 6.488310 6.815139 6.306693 7.009521 38 H 10.310798 8.253311 8.534864 8.253694 8.805586 39 H 9.002510 7.132176 6.871167 7.025580 7.144473 40 H 7.110889 4.981084 4.553577 4.566514 4.737017 41 H 4.528541 3.894212 2.722211 3.780572 3.654790 42 H 5.437340 6.153092 5.413544 6.115784 6.037551 43 H 4.438191 5.042315 4.676272 5.095197 5.453680 44 H 2.639862 1.086321 2.183123 2.664021 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182667 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723103 10.259295 6.735350 27 C 4.828303 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467167 7.875497 11.878828 8.740176 29 C 6.522820 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683252 9.047373 31 C 4.499867 6.781644 6.560178 11.427218 7.714893 32 H 7.058356 8.499354 7.730627 10.101939 8.036094 33 H 5.474573 7.183825 7.018306 11.441234 8.011365 34 H 2.471885 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396671 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580455 2.144324 41 H 4.848316 7.103296 6.269616 9.803106 6.921681 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684001 8.601408 13.555839 9.809053 44 H 3.044833 4.662688 4.599770 9.536055 5.744252 45 H 2.631277 3.929385 3.454796 7.854754 4.314306 46 H 2.745179 4.782772 4.140801 8.473217 5.014658 47 H 2.699150 4.526644 4.395811 9.381812 5.560741 48 H 3.427842 5.713702 5.375103 10.150661 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054216 9.000452 7.886268 6.675568 27 C 8.707198 9.619741 9.370682 8.140694 7.048271 28 C 10.084172 11.001245 10.734295 9.485973 8.414382 29 C 10.820556 11.834401 11.695286 10.506544 9.357647 30 C 10.279459 11.387151 11.408390 10.317627 9.086624 31 C 8.923404 10.050461 10.127072 9.085927 7.826821 32 H 8.961991 9.525615 9.241074 8.344313 7.703700 33 H 8.978489 10.028900 10.215419 9.381239 8.253466 34 H 5.150192 6.028441 5.845085 4.704526 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287243 9.088102 8.706870 7.420462 6.425484 42 H 11.895137 12.900329 12.735462 11.527313 10.398110 43 H 10.990088 12.148000 12.254042 11.213263 9.952420 44 H 6.707665 7.877597 8.207126 7.446373 6.198517 45 H 5.309639 6.355459 6.568330 5.797378 4.631550 46 H 6.363200 7.338810 7.212727 6.061522 4.841827 47 H 6.749454 7.894712 8.044373 7.084360 5.783812 48 H 7.780929 8.868503 8.852829 7.736649 6.467101 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140949 5.140107 5.716533 6.264113 6.259517 33 H 3.391213 4.303529 4.732790 4.444664 3.555383 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949464 4.038497 36 H 7.235028 8.256941 9.529092 9.938332 9.113070 37 H 8.325908 9.154332 10.513645 11.135361 10.472040 38 H 10.034673 10.647027 12.029430 12.830507 12.335109 39 H 8.102659 8.174851 9.471863 10.586606 10.537722 40 H 5.847107 6.099535 7.447741 8.446293 8.271489 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175522 5.236265 4.262827 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360045 3.611983 4.716918 5.485407 5.324399 47 H 3.996064 4.611341 5.522887 5.913111 5.448199 48 H 2.664159 3.039032 3.795495 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720918 0.000000 33 H 2.930147 4.152623 0.000000 34 H 4.416303 5.385349 5.244199 0.000000 35 H 2.803854 7.005381 4.399699 3.489750 0.000000 36 H 7.763251 9.346554 8.018288 5.252160 5.199632 37 H 9.097925 9.409927 9.050683 5.697543 6.828509 38 H 10.983887 10.346190 10.833159 7.058331 8.936544 39 H 9.378732 8.349591 9.753912 4.965056 8.038297 40 H 7.068436 7.169755 7.725650 2.692914 5.585118 41 H 3.358287 5.065720 5.002542 3.154103 4.414042 42 H 3.376724 6.948068 5.218393 6.904250 5.946839 43 H 2.129348 6.938507 3.783358 6.532513 4.530009 44 H 2.971431 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705984 2.394658 3.255363 46 H 4.353230 7.438344 6.390445 2.554060 3.054014 47 H 4.500980 8.580167 6.691437 3.838818 2.508830 48 H 3.199624 7.596602 5.773590 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845196 10.139092 7.350624 5.424774 42 H 10.993529 12.213380 13.901204 11.568679 9.467824 43 H 9.609603 11.098065 13.062260 11.487135 9.183542 44 H 5.522800 6.718538 8.684810 7.984342 5.778374 45 H 4.826119 5.501565 7.205787 6.319650 4.273398 46 H 5.800380 6.802814 8.359032 6.286913 3.970206 47 H 5.429797 6.937244 8.818640 7.498720 5.131858 48 H 6.718276 8.072712 9.857309 7.990368 5.624815 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714973 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372014 6.437115 6.187963 4.651479 4.331314 47 H 4.720721 6.816599 6.074780 4.767090 4.906080 48 H 3.316139 5.104180 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972425835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573919710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000009 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 455. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 455. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000108 0.000005399 0.000002063 2 9 0.000002779 0.000004150 0.000001947 3 9 -0.000002575 -0.000002196 -0.000001151 4 8 -0.000001010 -0.000001240 -0.000000600 5 7 0.000004638 -0.000001148 0.000000145 6 7 0.000004417 -0.000003546 -0.000000779 7 7 0.000006994 -0.000002894 -0.000000171 8 7 -0.000001385 0.000001203 0.000000231 9 7 -0.000003570 -0.000007219 -0.000003209 10 6 0.000005952 -0.000004601 -0.000000872 11 6 0.000006143 -0.000000826 0.000000446 12 6 0.000003024 0.000000552 0.000000617 13 6 0.000000258 0.000000669 0.000000319 14 6 -0.000001080 0.000003065 0.000001030 15 6 -0.000003848 0.000003282 0.000000739 16 6 -0.000000878 0.000003009 0.000001038 17 6 -0.000000354 0.000003823 0.000001399 18 6 -0.000001064 0.000001597 0.000000430 19 6 -0.000003175 -0.000005718 -0.000002608 20 6 -0.000001578 -0.000000306 -0.000000283 21 6 -0.000000912 -0.000000112 -0.000000152 22 6 -0.000001380 -0.000001903 -0.000000906 23 6 -0.000002581 -0.000003910 -0.000001833 24 6 -0.000003333 -0.000004089 -0.000001946 25 6 -0.000002796 -0.000002303 -0.000001246 26 6 0.000000236 0.000000831 0.000000363 27 6 -0.000001139 -0.000000767 -0.000000469 28 6 -0.000001180 -0.000000663 -0.000000385 29 6 0.000000001 0.000001085 0.000000405 30 6 0.000001358 0.000002722 0.000001162 31 6 0.000001366 0.000002608 0.000001156 32 1 0.000006310 -0.000006379 -0.000001588 33 1 0.000006562 0.000000871 0.000001201 34 1 -0.000001269 -0.000001128 -0.000000599 35 1 -0.000000094 0.000004571 0.000001710 36 1 0.000000073 0.000004568 0.000001744 37 1 0.000000094 0.000001402 0.000000541 38 1 -0.000000838 -0.000001749 -0.000000760 39 1 -0.000004293 -0.000005624 -0.000002690 40 1 -0.000003387 -0.000002432 -0.000001370 41 1 -0.000002164 -0.000002098 -0.000001082 42 1 -0.000000089 0.000001122 0.000000406 43 1 0.000002382 0.000004056 0.000001855 44 1 0.000003850 0.000002262 0.000001358 45 1 0.000002978 0.000000047 0.000000427 46 1 -0.000004793 0.000001708 0.000000017 47 1 -0.000004748 0.000004849 0.000001205 48 1 -0.000004008 0.000003397 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007219 RMS 0.000002681 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 0.000000016 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= -8.14D-11 DEPred=-4.72D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.22640967D-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= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 -0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14660 -0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.555871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902450 8.102853 6.706415 2 9 0 -1.699267 11.030204 3.033329 3 9 0 2.320424 9.171556 -0.074995 4 8 0 1.177582 8.315590 4.491136 5 7 0 1.079847 11.286277 4.981156 6 7 0 2.365019 11.070263 5.328347 7 7 0 2.159991 13.023984 4.212443 8 7 0 -0.480229 7.326222 6.511742 9 7 0 3.576369 4.014627 12.029199 10 6 0 2.968610 12.139585 4.846937 11 6 0 0.978615 12.447410 4.314618 12 6 0 0.046898 10.313635 5.240531 13 6 0 0.063550 9.133599 4.239014 14 6 0 -1.257828 8.318819 4.395546 15 6 0 -1.261731 7.089072 3.486855 16 6 0 -1.427506 7.895018 5.824001 17 6 0 -2.170453 7.374822 8.072025 18 6 0 -0.877063 7.027922 7.795428 19 6 0 2.820372 4.524973 11.313532 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208802 6.272112 10.078866 22 6 0 0.686801 5.661115 10.934426 23 6 0 1.889666 5.153244 10.432875 24 6 0 2.180771 5.263866 9.070552 25 6 0 1.275267 5.874600 8.223261 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221016 9.172598 1.994426 28 6 0 1.316970 9.629085 0.693060 29 6 0 0.422666 10.534046 0.153058 30 6 0 -0.605850 11.000363 0.960023 31 6 0 -0.699045 10.542227 2.258832 32 1 0 4.029085 12.289077 4.964758 33 1 0 0.039478 12.822866 3.943789 34 1 0 0.993769 7.855458 5.327933 35 1 0 -2.085063 8.974379 4.124952 36 1 0 -2.727333 7.232057 8.981697 37 1 0 -1.126526 6.674996 10.482827 38 1 0 0.465363 5.580073 11.988528 39 1 0 3.109703 4.870443 8.684154 40 1 0 1.494106 5.955049 7.169083 41 1 0 1.937957 8.466328 2.381118 42 1 0 0.532952 10.865650 -0.868442 43 1 0 -1.330823 11.713271 0.596413 44 1 0 -0.907581 10.831376 5.208800 45 1 0 0.198789 9.920671 6.242960 46 1 0 -0.410934 6.452186 3.721425 47 1 0 -2.176957 6.517101 3.627394 48 1 0 -1.196992 7.386891 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848566 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647514 4.215518 4.784174 0.000000 5 N 5.382323 3.403392 5.619229 3.012417 0.000000 6 N 6.200873 4.667668 5.727405 3.114346 1.348655 7 N 7.487706 4.501037 5.766200 4.817860 2.185693 8 N 2.551119 5.225408 7.391483 2.794644 4.523115 9 N 9.328490 12.568863 13.216763 9.004158 10.429978 10 C 7.363574 5.129227 5.784008 4.237607 2.076915 11 C 6.297502 3.289563 5.639182 4.140372 1.342665 12 C 3.966740 2.904187 5.893054 2.415000 1.442322 13 C 3.993452 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753036 3.991196 5.464005 2.909154 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300913 17 C 1.711941 6.242779 9.474712 4.991708 5.951252 18 C 2.538429 6.274701 8.761430 4.098537 5.466555 19 C 8.171747 11.458923 12.310127 7.975752 9.425691 20 C 3.975516 7.546833 9.489567 4.772259 6.241993 21 C 4.688367 8.631368 10.858391 6.109058 7.265612 22 C 6.059777 9.846206 11.670445 6.985921 8.199901 23 C 6.749154 10.108035 11.258229 6.768438 8.245674 24 C 6.283959 9.206162 9.946386 5.593788 7.362380 25 C 4.971846 7.897055 8.990179 4.460574 6.311551 26 C 5.203828 2.363852 3.615359 2.349414 2.870365 27 C 6.352178 3.613595 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603291 29 C 7.740386 3.611749 2.347312 4.930554 4.930342 30 C 6.833078 2.344152 3.602621 4.780941 4.369534 31 C 5.530509 1.355880 4.054957 3.669173 3.336033 32 H 8.282755 6.174884 6.167461 4.913654 3.115106 33 H 6.210118 2.658159 5.889432 4.680856 2.125936 34 H 4.140283 4.753594 5.716971 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348574 4.011809 36 H 2.442511 7.132034 10.548231 6.048764 6.850960 37 H 4.410666 8.648173 11.383404 6.625770 7.510019 38 H 6.753318 10.704445 12.722759 8.012565 9.057683 39 H 7.106752 9.643685 9.790058 5.760515 7.680849 40 H 4.914960 7.284180 7.969026 3.583816 5.777597 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498189 2.587387 5.970213 5.890147 43 H 7.268923 2.557517 4.499190 5.745015 5.021914 44 H 3.696916 2.323569 6.410422 3.345464 2.051493 45 H 3.624492 3.890425 6.706643 2.569671 2.057496 46 H 4.224041 4.805364 5.409999 2.566732 5.213232 47 H 3.538547 4.577030 6.401582 3.903018 5.931651 48 H 4.648386 3.725027 4.678876 3.271170 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687453 0.000000 9 N 9.805651 12.011508 7.606904 0.000000 10 C 1.318912 1.355953 6.150978 10.861363 0.000000 11 C 2.201430 1.318532 5.760394 11.720704 2.082834 12 C 2.440058 3.587216 3.289145 9.910634 3.467768 13 C 3.199073 4.419374 2.954251 9.961463 4.224322 14 C 4.643876 5.818384 2.463370 10.008406 5.715312 15 C 5.691598 6.888965 3.133197 10.287423 6.727057 16 C 4.971026 6.463246 1.301480 8.865703 6.188445 17 C 6.461777 8.097046 2.300805 7.744424 7.714540 18 C 5.739173 7.616708 1.376340 6.843816 7.043572 19 C 8.880913 11.094807 6.465150 1.159381 9.991053 20 C 6.218580 8.288062 2.455724 5.377842 7.513931 21 C 7.225942 9.252777 3.729504 4.819497 8.479167 22 C 7.968904 10.078055 4.867719 3.501293 9.177950 23 C 7.829003 10.035706 5.070850 2.586439 9.009761 24 C 6.910304 9.155386 4.228682 3.501697 8.107721 25 C 6.046734 8.245185 2.849258 4.820762 7.315532 26 C 3.623581 4.165871 4.410380 11.311539 4.260265 27 C 4.003111 4.542515 5.168121 11.526015 4.471455 28 C 4.966013 4.962065 6.510773 12.850490 5.126912 29 C 5.553726 5.069191 7.179011 13.910118 5.576028 30 C 5.283294 4.724738 6.658579 13.741111 5.402100 31 C 4.369122 4.260258 5.336461 12.503952 4.764613 32 H 2.094474 2.144663 6.881643 10.889344 1.077422 33 H 3.224400 2.146904 6.089136 12.468702 3.140440 34 H 3.495038 5.414614 1.963203 8.144248 4.741845 35 H 5.064002 5.867490 3.314918 10.914581 6.006613 36 H 7.349207 8.954224 3.340512 7.705569 8.580434 37 H 7.620888 9.509394 4.075699 5.620147 8.854103 38 H 8.837924 10.897297 5.825665 3.482906 10.014778 39 H 7.088989 9.347641 4.861877 3.484182 8.220984 40 H 5.505653 7.691226 2.492030 5.632210 6.768679 41 H 3.955883 4.916836 4.920317 10.751163 4.542612 42 H 6.465178 5.755090 8.247497 14.918045 6.341995 43 H 6.038534 5.194172 7.413556 14.630729 6.060843 44 H 3.283484 3.900032 3.763827 10.634459 4.106971 45 H 2.617370 4.195218 2.695270 8.931404 3.813708 46 H 5.622699 7.073845 2.924826 9.532020 6.710782 47 H 6.652373 7.841615 3.442821 10.485870 7.718580 48 H 5.881060 6.795665 4.132946 11.228265 6.762001 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438663 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866526 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503899 1.499627 2.477757 17 C 7.054494 4.644418 4.772425 3.903910 4.683078 18 C 6.703017 4.263463 4.238716 3.656583 4.326143 19 C 10.730418 8.836407 8.881909 8.881639 9.192119 20 C 7.544253 5.242693 5.250233 4.912802 5.438274 21 C 8.530581 6.309419 6.508929 6.131036 6.725378 22 C 9.484767 7.380776 7.568034 7.321334 7.829570 23 C 9.563887 7.548898 7.585633 7.508457 7.869303 24 C 8.698701 6.687499 6.542265 6.558383 6.808809 25 C 7.652928 5.487312 5.288057 5.200209 5.508615 26 C 3.288789 2.527654 1.516856 2.516161 3.004353 27 C 4.020751 3.635617 2.525752 3.555135 3.568257 28 C 4.601426 4.770869 3.793463 4.696252 4.572379 29 C 4.613960 5.106091 4.334196 5.072474 5.081263 30 C 3.982183 4.384111 3.832061 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119494 6.636144 7.564192 33 H 1.077247 2.824507 3.701139 4.708878 5.897316 34 H 4.702452 2.635685 1.919556 2.480673 3.010681 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919317 5.584693 5.822193 4.936930 5.688737 37 H 8.706273 6.488319 6.815146 6.306694 7.009520 38 H 10.310802 8.253313 8.534868 8.253696 8.805588 39 H 9.002489 7.132156 6.871159 7.025581 7.144486 40 H 7.110868 4.981063 4.553567 4.566515 4.737030 41 H 4.528550 3.894212 2.722211 3.780572 3.654791 42 H 5.437343 6.153091 5.413544 6.115784 6.037553 43 H 4.438188 5.042314 4.676273 5.095198 5.453681 44 H 2.639860 1.086321 2.183123 2.664019 4.134653 45 H 3.272772 1.087361 2.157213 2.846156 4.212742 46 H 6.182672 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818014 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763927 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479055 3.709262 1.398247 26 C 3.835226 6.192051 5.723103 10.259294 6.735350 27 C 4.828304 7.188273 6.530942 10.535848 7.363992 28 C 6.071712 8.467169 7.875498 11.878830 8.740178 29 C 6.522821 8.911509 8.508115 12.900160 9.518455 30 C 5.828942 8.134685 7.910538 12.683250 9.047372 31 C 4.499867 6.781645 6.560178 11.427215 7.714892 32 H 7.058360 8.499370 7.730637 10.101942 8.036103 33 H 5.474571 7.183823 7.018301 11.441220 8.011357 34 H 2.471887 4.215846 3.205209 7.089147 3.804146 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825320 2.718733 2.721930 4.570632 2.155747 38 H 6.851520 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875940 4.619400 2.667713 3.397195 40 H 3.756134 4.032376 2.676903 4.580454 2.144324 41 H 4.848317 7.103298 6.269618 9.803110 6.921684 42 H 7.580030 9.971271 9.580134 13.922535 10.586928 43 H 6.474262 8.684002 8.601408 13.555836 9.809052 44 H 3.044831 4.662689 4.599765 9.536042 5.744243 45 H 2.631281 3.929394 3.454796 7.854741 4.314301 46 H 2.745179 4.782770 4.140804 8.473228 5.014664 47 H 2.699150 4.526640 4.395813 9.381822 5.560747 48 H 3.427842 5.713700 5.375105 10.150670 6.475186 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015681 9.054218 9.000451 7.886264 6.675564 27 C 8.707202 9.619746 9.370684 8.140693 7.048270 28 C 10.084176 11.001250 10.734297 9.485973 8.414382 29 C 10.820559 11.834404 11.695287 10.506542 9.357645 30 C 10.279461 11.387153 11.408388 10.317623 9.086620 31 C 8.923406 10.050461 10.127070 9.085922 7.826817 32 H 8.962012 9.525633 9.241079 8.344304 7.703692 33 H 8.978485 10.028894 10.215407 9.381222 8.253451 34 H 5.150197 6.028444 5.845086 4.704522 3.519369 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910030 4.235248 5.267263 5.288778 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287249 9.088108 8.706874 7.420462 6.425484 42 H 11.895140 12.900332 12.735464 11.527312 10.398109 43 H 10.990089 12.148001 12.254039 11.213258 9.952416 44 H 6.707662 7.877592 8.207114 7.446356 6.198501 45 H 5.309642 6.355457 6.568319 5.797359 4.631532 46 H 6.363203 7.338815 7.212737 6.061535 4.841839 47 H 6.749455 7.894716 8.044382 7.084375 5.783826 48 H 7.780931 8.868507 8.852837 7.736659 6.467110 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140938 5.140094 5.716515 6.264092 6.259498 33 H 3.391225 4.303545 4.732808 4.444679 3.555394 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235030 8.256943 9.529094 9.938334 9.113072 37 H 8.325914 9.154339 10.513651 11.135367 10.472044 38 H 10.034677 10.647033 12.029436 12.830511 12.335111 39 H 8.102653 8.174848 9.471861 10.586603 10.537716 40 H 5.847100 6.099530 7.447737 8.446289 8.271483 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668928 6.124806 5.451844 46 H 3.360045 3.611983 4.716919 5.485408 5.324401 47 H 3.996065 4.611341 5.522888 5.913112 5.448201 48 H 2.664159 3.039033 3.795496 4.215039 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720904 0.000000 33 H 2.930156 4.152623 0.000000 34 H 4.416303 5.385352 5.244203 0.000000 35 H 2.803854 7.005377 4.399699 3.489750 0.000000 36 H 7.763253 9.346574 8.018285 5.252164 5.199632 37 H 9.097930 9.409959 9.050685 5.697551 6.828509 38 H 10.983889 10.346217 10.833155 7.058337 8.936544 39 H 9.378724 8.349570 9.753891 4.965049 8.038297 40 H 7.068429 7.169734 7.725631 2.692903 5.585118 41 H 3.358287 5.065711 5.002558 3.154104 4.414042 42 H 3.376724 6.948045 5.218408 6.904251 5.946839 43 H 2.129348 6.938487 3.783365 6.532513 4.530010 44 H 2.971432 5.153166 2.542284 3.533470 2.451454 45 H 4.131067 4.681273 3.705982 2.394655 3.255366 46 H 4.353231 7.438343 6.390452 2.554062 3.054014 47 H 4.500981 8.580164 6.691440 3.838820 2.508829 48 H 3.199625 7.596595 5.773598 3.653536 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264132 0.000000 38 H 4.686512 2.449511 0.000000 39 H 6.303709 4.943407 4.291270 0.000000 40 H 4.768320 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845204 10.139099 7.350622 5.424770 42 H 10.993530 12.213385 13.901208 11.568676 9.467821 43 H 9.609604 11.098069 13.062262 11.487129 9.183536 44 H 5.522802 6.718541 8.684807 7.984321 5.778354 45 H 4.826129 5.501577 7.205790 6.319625 4.273372 46 H 5.800377 6.802814 8.359036 6.286929 3.970223 47 H 5.429791 6.937240 8.818641 7.498738 5.131877 48 H 6.718273 8.072712 9.857312 7.990381 5.624827 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245734 4.714975 0.000000 45 H 4.478129 7.181691 6.118547 1.767180 0.000000 46 H 3.372014 6.437116 6.187964 4.651478 4.331315 47 H 4.720721 6.816600 6.074782 4.767088 4.906083 48 H 3.316139 5.104182 4.705444 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973053003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574546861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000110 0.000005408 0.000002050 2 9 0.000002821 0.000004122 0.000001924 3 9 -0.000002510 -0.000002224 -0.000001198 4 8 -0.000001005 -0.000001267 -0.000000595 5 7 0.000004351 -0.000001269 0.000000191 6 7 0.000004342 -0.000003546 -0.000000759 7 7 0.000007161 -0.000002961 -0.000000162 8 7 -0.000001407 0.000001160 0.000000273 9 7 -0.000003521 -0.000007264 -0.000003175 10 6 0.000005992 -0.000004333 -0.000000953 11 6 0.000006231 -0.000000951 0.000000466 12 6 0.000003021 0.000000587 0.000000605 13 6 0.000000248 0.000000869 0.000000287 14 6 -0.000001042 0.000003055 0.000001004 15 6 -0.000003844 0.000003254 0.000000717 16 6 -0.000000923 0.000003048 0.000000999 17 6 -0.000000227 0.000003813 0.000001409 18 6 -0.000001110 0.000001572 0.000000505 19 6 -0.000003252 -0.000005662 -0.000002672 20 6 -0.000001620 -0.000000267 -0.000000350 21 6 -0.000000853 -0.000000128 -0.000000132 22 6 -0.000001329 -0.000001906 -0.000000910 23 6 -0.000002627 -0.000003896 -0.000001765 24 6 -0.000003352 -0.000004103 -0.000001944 25 6 -0.000002818 -0.000002311 -0.000001241 26 6 0.000000111 0.000000915 0.000000312 27 6 -0.000001231 -0.000000731 -0.000000367 28 6 -0.000001250 -0.000000593 -0.000000430 29 6 -0.000000008 0.000001083 0.000000410 30 6 0.000001345 0.000002673 0.000001289 31 6 0.000001525 0.000002479 0.000001149 32 1 0.000006278 -0.000006395 -0.000001574 33 1 0.000006567 0.000000870 0.000001189 34 1 -0.000001256 -0.000001138 -0.000000598 35 1 -0.000000084 0.000004554 0.000001723 36 1 0.000000078 0.000004568 0.000001738 37 1 0.000000083 0.000001428 0.000000544 38 1 -0.000000830 -0.000001731 -0.000000800 39 1 -0.000004292 -0.000005644 -0.000002704 40 1 -0.000003390 -0.000002447 -0.000001380 41 1 -0.000002130 -0.000002117 -0.000001075 42 1 -0.000000085 0.000001116 0.000000408 43 1 0.000002372 0.000004063 0.000001837 44 1 0.000003943 0.000002235 0.000001375 45 1 0.000002983 0.000000057 0.000000392 46 1 -0.000004809 0.000001718 0.000000012 47 1 -0.000004750 0.000004847 0.000001207 48 1 -0.000004006 0.000003388 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007264 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000033 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= 3.96D-11 DEPred=-1.56D-12 R=-2.54D+01 Trust test=-2.54D+01 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.24549455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 -0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 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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=-1.482364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902437 8.102885 6.706427 2 9 0 -1.699283 11.030188 3.033309 3 9 0 2.320443 9.171560 -0.074981 4 8 0 1.177587 8.315614 4.491150 5 7 0 1.079827 11.286293 4.981162 6 7 0 2.364989 11.070295 5.328399 7 7 0 2.159985 13.023990 4.212445 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576364 4.014581 12.029173 10 6 0 2.968589 12.139610 4.846986 11 6 0 0.978610 12.447410 4.314595 12 6 0 0.046876 10.313650 5.240527 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257825 8.318817 4.395546 15 6 0 -1.261711 7.089065 3.486862 16 6 0 -1.427503 7.895022 5.824002 17 6 0 -2.170439 7.374854 8.072037 18 6 0 -0.877057 7.027933 7.795431 19 6 0 2.820368 4.524937 11.313512 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208774 6.272149 10.078872 22 6 0 0.686827 5.661140 10.934426 23 6 0 1.889665 5.153221 10.432861 24 6 0 2.180748 5.263807 9.070530 25 6 0 1.275246 5.874554 8.223244 26 6 0 0.192236 9.629928 2.811445 27 6 0 1.221024 9.172606 1.994434 28 6 0 1.316979 9.629083 0.693065 29 6 0 0.422669 10.534031 0.153052 30 6 0 -0.605856 11.000343 0.960008 31 6 0 -0.699053 10.542216 2.258820 32 1 0 4.029060 12.289112 4.964839 33 1 0 0.039482 12.822852 3.943727 34 1 0 0.993770 7.855477 5.327943 35 1 0 -2.085065 8.974368 4.124944 36 1 0 -2.727314 7.232101 8.981714 37 1 0 -1.126477 6.675071 10.482843 38 1 0 0.465407 5.580126 11.988534 39 1 0 3.109659 4.870346 8.684122 40 1 0 1.494066 5.954975 7.169060 41 1 0 1.937971 8.466346 2.381135 42 1 0 0.532956 10.865629 -0.868451 43 1 0 -1.330835 11.713240 0.596390 44 1 0 -0.907603 10.831388 5.208780 45 1 0 0.198755 9.920692 6.242959 46 1 0 -0.410908 6.452189 3.721440 47 1 0 -2.176931 6.517085 3.627400 48 1 0 -1.196969 7.386878 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647504 4.215518 4.784174 0.000000 5 N 5.382291 3.403407 5.619236 3.012408 0.000000 6 N 6.200827 4.667693 5.727451 3.114350 1.348655 7 N 7.487679 4.501062 5.766193 4.817840 2.185693 8 N 2.551119 5.225416 7.391477 2.794645 4.523123 9 N 9.328490 12.568881 13.216744 9.004155 10.430003 10 C 7.363533 5.129257 5.784045 4.237600 2.076915 11 C 6.297482 3.289578 5.639156 4.140350 1.342665 12 C 3.966711 2.904189 5.893055 2.414998 1.442322 13 C 3.993440 2.856275 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789368 2.437289 3.822758 15 C 3.753054 3.991194 5.464003 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956330 4.300907 17 C 1.711941 6.242775 9.474707 4.991699 5.951226 18 C 2.538429 6.274705 8.761423 4.098531 5.466547 19 C 8.171747 11.458940 12.310110 7.975750 9.425713 20 C 3.975516 7.546841 9.489556 4.772254 6.241996 21 C 4.688369 8.631368 10.858373 6.109041 7.265589 22 C 6.059778 9.846210 11.670424 6.985906 8.199887 23 C 6.749153 10.108049 11.258213 6.768435 8.245692 24 C 6.283957 9.206185 9.946378 5.593799 7.362425 25 C 4.971844 7.897077 8.990174 4.460588 6.311593 26 C 5.203820 2.363852 3.615359 2.349414 2.870372 27 C 6.352173 3.613594 2.343332 2.640059 3.661715 28 C 7.502885 4.066654 1.343935 4.021204 4.603300 29 C 7.740382 3.611749 2.347312 4.930554 4.930355 30 C 6.833072 2.344152 3.602620 4.780941 4.369551 31 C 5.530501 1.355880 4.054957 3.669173 3.336048 32 H 8.282709 6.174918 6.167519 4.913651 3.115106 33 H 6.210111 2.658159 5.889374 4.680827 2.125935 34 H 4.140273 4.753596 5.716968 0.972490 3.449371 35 H 2.844580 2.359426 6.089889 3.348575 4.011814 36 H 2.442512 7.132029 10.548226 6.048753 6.850928 37 H 4.410669 8.648162 11.383381 6.625743 7.509969 38 H 6.753321 10.704444 12.722733 8.012544 9.057655 39 H 7.106749 9.643716 9.790055 5.760537 7.680918 40 H 4.914956 7.284209 7.969031 3.583850 5.777668 41 H 6.501523 4.497581 2.583819 2.247903 3.930478 42 H 8.764328 4.498188 2.587387 5.970213 5.890161 43 H 7.268917 2.557516 4.499190 5.745015 5.021933 44 H 3.696896 2.323565 6.410417 3.345464 2.051494 45 H 3.624448 3.890422 6.706648 2.569673 2.057495 46 H 4.224058 4.805363 5.409997 2.566734 5.213229 47 H 3.538577 4.577028 6.401581 3.903020 5.931652 48 H 4.648402 3.725025 4.678874 3.271173 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687457 0.000000 9 N 9.805657 12.011528 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861368 0.000000 11 C 2.201429 1.318532 5.760405 11.720736 2.082834 12 C 2.440057 3.587216 3.289160 9.910665 3.467768 13 C 3.199085 4.419368 2.954255 9.961470 4.224328 14 C 4.643881 5.818385 2.463368 10.008401 5.715316 15 C 5.691608 6.888963 3.133184 10.287395 6.727064 16 C 4.971014 6.463242 1.301480 8.865701 6.188434 17 C 6.461729 8.097021 2.300805 7.744424 7.714497 18 C 5.739146 7.616700 1.376340 6.843815 7.043549 19 C 8.880915 11.094825 6.465148 1.159381 9.991055 20 C 6.218561 8.288061 2.455724 5.377841 7.513914 21 C 7.225888 9.252747 3.729502 4.819497 8.479114 22 C 7.968860 10.078034 4.867716 3.501293 9.177906 23 C 7.828999 10.035718 5.070849 2.586439 9.009757 24 C 6.910340 9.155428 4.228681 3.501696 8.107756 25 C 6.046767 8.245223 2.849258 4.820761 7.315564 26 C 3.623612 4.165872 4.410381 11.311540 4.260289 27 C 4.003149 4.542508 5.168119 11.526007 4.471482 28 C 4.966059 4.962065 6.510770 12.850479 5.126950 29 C 5.553774 5.069205 7.179010 13.910114 5.576075 30 C 5.283337 4.724761 6.658581 13.741115 5.402146 31 C 4.369158 4.260276 5.336464 12.503960 4.764648 32 H 2.094474 2.144663 6.881635 10.889336 1.077422 33 H 3.224400 2.146904 6.089152 12.468745 3.140440 34 H 3.495039 5.414602 1.963202 8.144247 4.741838 35 H 5.064010 5.867499 3.314919 10.914582 6.006623 36 H 7.349149 8.954194 3.340512 7.705569 8.580381 37 H 7.620801 9.509336 4.075695 5.620148 8.854018 38 H 8.837859 10.897259 5.825662 3.482906 10.014712 39 H 7.089060 9.347709 4.861877 3.484181 8.221053 40 H 5.505728 7.691293 2.492031 5.632210 6.768749 41 H 3.955914 4.916818 4.920312 10.751148 4.542627 42 H 6.465229 5.755106 8.247495 14.918039 6.342046 43 H 6.038577 5.194203 7.413559 14.630738 6.060892 44 H 3.283481 3.900036 3.763851 10.634500 4.106971 45 H 2.617360 4.195219 2.695285 8.931443 3.813701 46 H 5.622706 7.073835 2.924808 9.531983 6.710784 47 H 6.652380 7.841615 3.442805 10.485834 7.718585 48 H 5.881079 6.795665 4.132934 11.228235 6.762017 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054481 4.644401 4.772416 3.903911 4.683086 18 C 6.703018 4.263465 4.238714 3.656582 4.326138 19 C 10.730446 8.836436 8.881915 8.881635 9.192093 20 C 7.544264 5.242706 5.250235 4.912800 5.438260 21 C 8.530570 6.309411 6.508919 6.131032 6.725372 22 C 9.484765 7.380778 7.568027 7.321330 7.829559 23 C 9.563911 7.548923 7.585638 7.508452 7.869280 24 C 8.698748 6.687545 6.542281 6.558380 6.808777 25 C 7.652971 5.487356 5.288075 5.200206 5.508585 26 C 3.288775 2.527655 1.516856 2.516161 3.004353 27 C 4.020727 3.635618 2.525752 3.555134 3.568256 28 C 4.601406 4.770870 3.793463 4.696252 4.572378 29 C 4.613949 5.106093 4.334196 5.072473 5.081260 30 C 3.982183 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119503 6.636150 7.564203 33 H 1.077247 2.824506 3.701119 4.708872 5.897300 34 H 4.702441 2.635690 1.919557 2.480671 3.010675 35 H 4.635093 2.753793 2.157521 1.089632 2.153933 36 H 7.919301 5.584672 5.822183 4.936931 5.688748 37 H 8.706237 6.488289 6.815125 6.306690 7.009524 38 H 10.310786 8.253303 8.534855 8.253691 8.805581 39 H 9.002557 7.132218 6.871185 7.025578 7.144445 40 H 7.110934 4.981129 4.553599 4.566512 4.736988 41 H 4.528521 3.894212 2.722211 3.780572 3.654791 42 H 5.437333 6.153093 5.413544 6.115783 6.037550 43 H 4.438197 5.042316 4.676273 5.095197 5.453678 44 H 2.639866 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846150 4.212737 46 H 6.182658 4.174695 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818005 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192045 5.723101 10.259295 6.735350 27 C 4.828302 7.188267 6.530936 10.535840 7.363985 28 C 6.071711 8.467164 7.875493 11.878821 8.740171 29 C 6.522819 8.911505 8.508112 12.900156 9.518452 30 C 5.828941 8.134681 7.910538 12.683254 9.047373 31 C 4.499866 6.781641 6.560178 11.427222 7.714895 32 H 7.058347 8.499317 7.730604 10.101930 8.036075 33 H 5.474576 7.183827 7.018316 11.441260 8.011380 34 H 2.471883 4.215835 3.205202 7.089146 3.804142 35 H 2.117586 4.259727 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825318 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580455 2.144324 41 H 4.848315 7.103291 6.269611 9.803096 6.921674 42 H 7.580028 9.971267 9.580130 13.922530 10.586924 43 H 6.474262 8.683999 8.601408 13.555844 9.809055 44 H 3.044838 4.662684 4.599780 9.536082 5.744268 45 H 2.631270 3.929364 3.454794 7.854778 4.314316 46 H 2.745178 4.782777 4.140795 8.473193 5.014645 47 H 2.699150 4.526655 4.395808 9.381789 5.560731 48 H 3.427842 5.713707 5.375099 10.150643 6.475173 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015671 9.054210 9.000452 7.886275 6.675576 27 C 8.707187 9.619730 9.370676 8.140695 7.048274 28 C 10.084161 11.001234 10.734288 9.485972 8.414383 29 C 10.820548 11.834393 11.695283 10.506546 9.357650 30 C 10.279454 11.387148 11.408391 10.317634 9.086631 31 C 8.923400 10.050458 10.127076 9.085937 7.826831 32 H 8.961943 9.525572 9.241062 8.344332 7.703717 33 H 8.978493 10.028910 10.215443 9.381273 8.253498 34 H 5.150181 6.028431 5.845083 4.704533 3.519383 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910035 4.235252 5.267263 5.288774 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287229 9.088087 8.706860 7.420459 6.425483 42 H 11.895129 12.900321 12.735458 11.527314 10.398112 43 H 10.990085 12.147999 12.254046 11.213272 9.952428 44 H 6.707669 7.877608 8.207150 7.446408 6.198551 45 H 5.309631 6.355459 6.568351 5.797416 4.631587 46 H 6.363192 7.338798 7.212706 6.061493 4.841800 47 H 6.749454 7.894706 8.044354 7.084331 5.783784 48 H 7.780925 8.868494 8.852813 7.736627 6.467081 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140970 5.140134 5.716571 6.264157 6.259556 33 H 3.391188 4.303496 4.732754 4.444631 3.555359 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038496 36 H 7.235023 8.256937 9.529089 9.938330 9.113067 37 H 8.325894 9.154316 10.513630 11.135348 10.472029 38 H 10.034663 10.647013 12.029416 12.830496 12.335102 39 H 8.102672 8.174857 9.471867 10.586613 10.537734 40 H 5.847123 6.099545 7.447748 8.446302 8.271502 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175518 5.236261 4.262823 45 H 3.443816 4.433354 5.668932 6.124809 5.451845 46 H 3.360045 3.611982 4.716917 5.485405 5.324398 47 H 3.996064 4.611341 5.522886 5.913109 5.448198 48 H 2.664159 3.039032 3.795494 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720947 0.000000 33 H 2.930128 4.152623 0.000000 34 H 4.416303 5.385346 5.244190 0.000000 35 H 2.803854 7.005389 4.399701 3.489749 0.000000 36 H 7.763247 9.346509 8.018289 5.252152 5.199634 37 H 9.097914 9.409855 9.050674 5.697525 6.828508 38 H 10.983881 10.346130 10.833162 7.058318 8.936544 39 H 9.378747 8.349638 9.753956 4.965071 8.038299 40 H 7.068452 7.169803 7.725692 2.692938 5.585119 41 H 3.358287 5.065739 5.002508 3.154101 4.414042 42 H 3.376724 6.948116 5.218361 6.904249 5.946839 43 H 2.129348 6.938548 3.783342 6.532513 4.530009 44 H 2.971427 5.153165 2.542293 3.533478 2.451457 45 H 4.131067 4.681264 3.705990 2.394664 3.255357 46 H 4.353229 7.438349 6.390431 2.554054 3.054014 47 H 4.500979 8.580173 6.691430 3.838813 2.508830 48 H 3.199623 7.596617 5.773574 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264144 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303705 4.943408 4.291269 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845178 10.139074 7.350626 5.424782 42 H 10.993527 12.213367 13.901192 11.568684 9.467831 43 H 9.609601 11.098056 13.062256 11.487149 9.183555 44 H 5.522793 6.718528 8.684813 7.984386 5.778419 45 H 4.826094 5.501537 7.205779 6.319702 4.273454 46 H 5.800386 6.802814 8.359023 6.286878 3.970168 47 H 5.429811 6.937255 8.818639 7.498681 5.131817 48 H 6.718284 8.072714 9.857304 7.990341 5.624788 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478133 7.181695 6.118547 1.767180 0.000000 46 H 3.372014 6.437113 6.187961 4.651481 4.331312 47 H 4.720722 6.816597 6.074778 4.767092 4.906076 48 H 3.316140 5.104178 4.705440 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971918627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573412527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000010 0.000014 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3191 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1364 31. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000099 0.000005413 0.000002052 2 9 0.000002807 0.000004158 0.000001897 3 9 -0.000002513 -0.000002221 -0.000001195 4 8 -0.000001060 -0.000001259 -0.000000642 5 7 0.000004740 -0.000001116 -0.000000028 6 7 0.000004373 -0.000003525 -0.000000673 7 7 0.000007042 -0.000002896 -0.000000196 8 7 -0.000001421 0.000001237 0.000000232 9 7 -0.000003602 -0.000007210 -0.000003213 10 6 0.000005978 -0.000004617 -0.000000932 11 6 0.000006022 -0.000000827 0.000000650 12 6 0.000003002 0.000000514 0.000000602 13 6 0.000000275 0.000000683 0.000000286 14 6 -0.000001110 0.000003040 0.000001036 15 6 -0.000003827 0.000003289 0.000000740 16 6 -0.000000799 0.000002988 0.000001022 17 6 -0.000000341 0.000003772 0.000001368 18 6 -0.000001056 0.000001612 0.000000492 19 6 -0.000003055 -0.000005767 -0.000002552 20 6 -0.000001581 -0.000000300 -0.000000311 21 6 -0.000000911 -0.000000109 -0.000000167 22 6 -0.000001414 -0.000001892 -0.000000906 23 6 -0.000002635 -0.000003893 -0.000001839 24 6 -0.000003303 -0.000004091 -0.000001974 25 6 -0.000002832 -0.000002282 -0.000001247 26 6 0.000000211 0.000000872 0.000000360 27 6 -0.000001163 -0.000000751 -0.000000437 28 6 -0.000001228 -0.000000654 -0.000000299 29 6 0.000000005 0.000001098 0.000000363 30 6 0.000001356 0.000002719 0.000001180 31 6 0.000001387 0.000002570 0.000001222 32 1 0.000006318 -0.000006381 -0.000001600 33 1 0.000006554 0.000000861 0.000001194 34 1 -0.000001254 -0.000001128 -0.000000571 35 1 -0.000000101 0.000004566 0.000001721 36 1 0.000000062 0.000004585 0.000001739 37 1 0.000000089 0.000001388 0.000000543 38 1 -0.000000843 -0.000001750 -0.000000755 39 1 -0.000004285 -0.000005624 -0.000002697 40 1 -0.000003376 -0.000002430 -0.000001366 41 1 -0.000002158 -0.000002104 -0.000001107 42 1 -0.000000097 0.000001125 0.000000403 43 1 0.000002381 0.000004059 0.000001846 44 1 0.000003868 0.000002235 0.000001347 45 1 0.000002975 0.000000091 0.000000438 46 1 -0.000004803 0.000001712 0.000000018 47 1 -0.000004755 0.000004836 0.000001200 48 1 -0.000004020 0.000003402 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007210 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000029 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -4.59D-11 DEPred=-1.48D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.80297708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 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D103 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 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 0.000031 0.000004 NO Predicted change in Energy=-1.201951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902448 8.102857 6.706415 2 9 0 -1.699268 11.030201 3.033328 3 9 0 2.320428 9.171559 -0.074993 4 8 0 1.177583 8.315590 4.491137 5 7 0 1.079844 11.286279 4.981157 6 7 0 2.365016 11.070266 5.328348 7 7 0 2.159986 13.023987 4.212445 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576367 4.014622 12.029197 10 6 0 2.968606 12.139589 4.846939 11 6 0 0.978611 12.447411 4.314620 12 6 0 0.046897 10.313635 5.240531 13 6 0 0.063550 9.133599 4.239014 14 6 0 -1.257827 8.318817 4.395545 15 6 0 -1.261729 7.089070 3.486855 16 6 0 -1.427505 7.895017 5.824000 17 6 0 -2.170451 7.374826 8.072026 18 6 0 -0.877063 7.027923 7.795429 19 6 0 2.820371 4.524969 11.313531 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208797 6.272120 10.078868 22 6 0 0.686806 5.661122 10.934427 23 6 0 1.889665 5.153241 10.432874 24 6 0 2.180766 5.263855 9.070550 25 6 0 1.275262 5.874591 8.223258 26 6 0 0.192238 9.629926 2.811446 27 6 0 1.221018 9.172600 1.994427 28 6 0 1.316972 9.629086 0.693061 29 6 0 0.422668 10.534046 0.153058 30 6 0 -0.605849 11.000362 0.960022 31 6 0 -0.699045 10.542226 2.258831 32 1 0 4.029081 12.289083 4.964761 33 1 0 0.039474 12.822867 3.943790 34 1 0 0.993770 7.855459 5.327934 35 1 0 -2.085063 8.974377 4.124950 36 1 0 -2.727331 7.232063 8.981699 37 1 0 -1.126517 6.675012 10.482830 38 1 0 0.465371 5.580086 11.988530 39 1 0 3.109694 4.870424 8.684150 40 1 0 1.494098 5.955033 7.169079 41 1 0 1.937960 8.466331 2.381119 42 1 0 0.532954 10.865650 -0.868442 43 1 0 -1.330823 11.713269 0.596412 44 1 0 -0.907583 10.831375 5.208799 45 1 0 0.198788 9.920672 6.242960 46 1 0 -0.410931 6.452185 3.721426 47 1 0 -2.176954 6.517098 3.627394 48 1 0 -1.196988 7.386889 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848563 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647512 4.215518 4.784174 0.000000 5 N 5.382318 3.403392 5.619229 3.012418 0.000000 6 N 6.200868 4.667668 5.727405 3.114347 1.348655 7 N 7.487700 4.501037 5.766201 4.817861 2.185693 8 N 2.551119 5.225408 7.391483 2.794644 4.523116 9 N 9.328490 12.568864 13.216762 9.004157 10.429981 10 C 7.363569 5.129227 5.784008 4.237608 2.076915 11 C 6.297497 3.289563 5.639182 4.140373 1.342665 12 C 3.966735 2.904187 5.893053 2.415000 1.442322 13 C 3.993450 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753038 3.991196 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104554 2.956331 4.300912 17 C 1.711941 6.242777 9.474712 4.991707 5.951248 18 C 2.538429 6.274700 8.761430 4.098536 5.466553 19 C 8.171747 11.458924 12.310126 7.975752 9.425694 20 C 3.975516 7.546833 9.489566 4.772258 6.241993 21 C 4.688367 8.631366 10.858389 6.109055 7.265607 22 C 6.059777 9.846204 11.670442 6.985919 8.199897 23 C 6.749154 10.108036 11.258228 6.768438 8.245676 24 C 6.283959 9.206165 9.946387 5.593790 7.362388 25 C 4.971845 7.897058 8.990180 4.460577 6.311559 26 C 5.203826 2.363852 3.615359 2.349413 2.870365 27 C 6.352177 3.613594 2.343332 2.640059 3.661710 28 C 7.502887 4.066654 1.343935 4.021204 4.603291 29 C 7.740385 3.611749 2.347312 4.930554 4.930341 30 C 6.833077 2.344152 3.602621 4.780941 4.369534 31 C 5.530508 1.355880 4.054957 3.669173 3.336033 32 H 8.282750 6.174884 6.167460 4.913655 3.115106 33 H 6.210112 2.658159 5.889433 4.680857 2.125935 34 H 4.140282 4.753594 5.716971 0.972490 3.449375 35 H 2.844579 2.359426 6.089889 3.348574 4.011809 36 H 2.442511 7.132032 10.548231 6.048763 6.850955 37 H 4.410667 8.648168 11.383400 6.625765 7.510008 38 H 6.753319 10.704442 12.722755 8.012561 9.057676 39 H 7.106751 9.643690 9.790060 5.760519 7.680862 40 H 4.914959 7.284185 7.969030 3.583823 5.777611 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890147 43 H 7.268922 2.557516 4.499190 5.745015 5.021914 44 H 3.696911 2.323569 6.410422 3.345464 2.051493 45 H 3.624487 3.890425 6.706642 2.569671 2.057496 46 H 4.224043 4.805364 5.410001 2.566732 5.213233 47 H 3.538551 4.577029 6.401584 3.903018 5.931652 48 H 4.648388 3.725027 4.678877 3.271170 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687454 0.000000 9 N 9.805655 12.011512 7.606904 0.000000 10 C 1.318912 1.355953 6.150980 10.861368 0.000000 11 C 2.201430 1.318532 5.760395 11.720707 2.082834 12 C 2.440057 3.587216 3.289146 9.910636 3.467768 13 C 3.199074 4.419375 2.954251 9.961464 4.224323 14 C 4.643876 5.818384 2.463370 10.008406 5.715312 15 C 5.691599 6.888966 3.133196 10.287421 6.727058 16 C 4.971026 6.463245 1.301480 8.865703 6.188444 17 C 6.461773 8.097041 2.300805 7.744424 7.714536 18 C 5.739172 7.616707 1.376340 6.843816 7.043571 19 C 8.880916 11.094811 6.465149 1.159381 9.991057 20 C 6.218580 8.288062 2.455724 5.377842 7.513931 21 C 7.225936 9.252770 3.729504 4.819497 8.479161 22 C 7.968899 10.078050 4.867718 3.501293 9.177945 23 C 7.829005 10.035709 5.070850 2.586439 9.009764 24 C 6.910314 9.155396 4.228682 3.501697 8.107731 25 C 6.046744 8.245194 2.849258 4.820762 7.315542 26 C 3.623581 4.165872 4.410380 11.311539 4.260266 27 C 4.003111 4.542516 5.168121 11.526015 4.471456 28 C 4.966013 4.962066 6.510773 12.850489 5.126912 29 C 5.553726 5.069192 7.179012 13.910118 5.576028 30 C 5.283294 4.724739 6.658579 13.741111 5.402100 31 C 4.369123 4.260259 5.336461 12.503952 4.764613 32 H 2.094475 2.144663 6.881645 10.889349 1.077422 33 H 3.224400 2.146904 6.089136 12.468705 3.140440 34 H 3.495039 5.414615 1.963203 8.144248 4.741846 35 H 5.064002 5.867490 3.314918 10.914581 6.006614 36 H 7.349202 8.954218 3.340512 7.705569 8.580428 37 H 7.620876 9.509381 4.075698 5.620147 8.854090 38 H 8.837916 10.897288 5.825664 3.482905 10.014769 39 H 7.089005 9.347656 4.861877 3.484182 8.221001 40 H 5.505669 7.691242 2.492031 5.632210 6.768696 41 H 3.955883 4.916837 4.920317 10.751163 4.542612 42 H 6.465178 5.755091 8.247497 14.918045 6.341995 43 H 6.038534 5.194173 7.413556 14.630730 6.060843 44 H 3.283484 3.900032 3.763827 10.634461 4.106971 45 H 2.617370 4.195218 2.695271 8.931406 3.813707 46 H 5.622700 7.073846 2.924824 9.532016 6.710784 47 H 6.652373 7.841616 3.442820 10.485867 7.718580 48 H 5.881060 6.795666 4.132945 11.228262 6.762002 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438663 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866527 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054489 4.644415 4.772423 3.903910 4.683079 18 C 6.703015 4.263461 4.238715 3.656583 4.326143 19 C 10.730420 8.836409 8.881909 8.881639 9.192117 20 C 7.544253 5.242693 5.250233 4.912802 5.438273 21 C 8.530575 6.309415 6.508926 6.131035 6.725378 22 C 9.484763 7.380773 7.568032 7.321333 7.829570 23 C 9.563889 7.548899 7.585634 7.508456 7.869301 24 C 8.698709 6.687505 6.542267 6.558383 6.808806 25 C 7.652936 5.487317 5.288060 5.200209 5.508612 26 C 3.288790 2.527654 1.516856 2.516161 3.004354 27 C 4.020752 3.635617 2.525752 3.555135 3.568258 28 C 4.601427 4.770868 3.793463 4.696253 4.572381 29 C 4.613961 5.106091 4.334196 5.072474 5.081264 30 C 3.982184 4.384111 3.832060 4.406651 4.702474 31 C 3.266578 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119495 6.636145 7.564193 33 H 1.077247 2.824507 3.701139 4.708878 5.897316 34 H 4.702453 2.635685 1.919556 2.480673 3.010681 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919311 5.584689 5.822191 4.936930 5.688739 37 H 8.706261 6.488311 6.815141 6.306693 7.009522 38 H 10.310794 8.253308 8.534864 8.253695 8.805589 39 H 9.002502 7.132165 6.871163 7.025581 7.144481 40 H 7.110882 4.981074 4.553573 4.566515 4.737024 41 H 4.528551 3.894212 2.722211 3.780572 3.654792 42 H 5.437344 6.153091 5.413544 6.115785 6.037554 43 H 4.438189 5.042314 4.676272 5.095198 5.453682 44 H 2.639860 1.086321 2.183123 2.664019 4.134653 45 H 3.272771 1.087361 2.157213 2.846156 4.212741 46 H 6.182673 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818015 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259294 6.735350 27 C 4.828304 7.188272 6.530941 10.535848 7.363991 28 C 6.071712 8.467168 7.875498 11.878830 8.740177 29 C 6.522821 8.911508 8.508115 12.900160 9.518455 30 C 5.828942 8.134684 7.910538 12.683250 9.047372 31 C 4.499867 6.781644 6.560178 11.427215 7.714892 32 H 7.058360 8.499366 7.730636 10.101946 8.036104 33 H 5.474570 7.183818 7.018300 11.441222 8.011356 34 H 2.471886 4.215845 3.205209 7.089147 3.804146 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103298 6.269618 9.803109 6.921684 42 H 7.580030 9.971270 9.580134 13.922535 10.586928 43 H 6.474262 8.684001 8.601407 13.555836 9.809052 44 H 3.044830 4.662685 4.599764 9.536044 5.744243 45 H 2.631280 3.929390 3.454795 7.854743 4.314301 46 H 2.745179 4.782771 4.140803 8.473224 5.014662 47 H 2.699150 4.526643 4.395813 9.381820 5.560746 48 H 3.427842 5.713701 5.375104 10.150667 6.475185 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000451 7.886267 6.675567 27 C 8.707200 9.619743 9.370683 8.140695 7.048272 28 C 10.084174 11.001247 10.734296 9.485974 8.414383 29 C 10.820557 11.834402 11.695287 10.506544 9.357647 30 C 10.279458 11.387151 11.408388 10.317625 9.086622 31 C 8.923403 10.050459 10.127070 9.085925 7.826819 32 H 8.962005 9.525628 9.241082 8.344316 7.703703 33 H 8.978479 10.028890 10.215408 9.381229 8.253457 34 H 5.150195 6.028442 5.845085 4.704524 3.519372 35 H 6.802330 8.064111 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287246 9.088105 8.706873 7.420464 6.425486 42 H 11.895138 12.900330 12.735463 11.527314 10.398111 43 H 10.990087 12.147999 12.254039 11.213261 9.952418 44 H 6.707657 7.877589 8.207116 7.446361 6.198506 45 H 5.309637 6.355454 6.568321 5.797366 4.631539 46 H 6.363203 7.338814 7.212734 6.061530 4.841834 47 H 6.749457 7.894717 8.044380 7.084370 5.783821 48 H 7.780931 8.868506 8.852834 7.736655 6.467106 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140939 5.140094 5.716515 6.264092 6.259498 33 H 3.391226 4.303546 4.732809 4.444681 3.555395 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235029 8.256942 9.529094 9.938333 9.113070 37 H 8.325909 9.154335 10.513647 11.135363 10.472040 38 H 10.034674 10.647030 12.029433 12.830508 12.335108 39 H 8.102657 8.174852 9.471864 10.586606 10.537720 40 H 5.847105 6.099535 7.447741 8.446293 8.271487 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196983 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668927 6.124806 5.451844 46 H 3.360046 3.611985 4.716921 5.485409 5.324402 47 H 3.996065 4.611342 5.522889 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215040 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720904 0.000000 33 H 2.930157 4.152623 0.000000 34 H 4.416303 5.385353 5.244204 0.000000 35 H 2.803854 7.005377 4.399698 3.489751 0.000000 36 H 7.763251 9.346569 8.018280 5.252163 5.199632 37 H 9.097925 9.409946 9.050674 5.697546 6.828508 38 H 10.983886 10.346207 10.833148 7.058333 8.936544 39 H 9.378729 8.349588 9.753902 4.965053 8.038298 40 H 7.068433 7.169752 7.725643 2.692910 5.585119 41 H 3.358287 5.065711 5.002559 3.154104 4.414042 42 H 3.376724 6.948045 5.218410 6.904251 5.946839 43 H 2.129348 6.938487 3.783366 6.532513 4.530010 44 H 2.971432 5.153166 2.542283 3.533470 2.451454 45 H 4.131067 4.681273 3.705981 2.394655 3.255366 46 H 4.353232 7.438344 6.390453 2.554061 3.054014 47 H 4.500981 8.580165 6.691440 3.838820 2.508829 48 H 3.199626 7.596596 5.773599 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264135 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845200 10.139096 7.350625 5.424775 42 H 10.993529 12.213381 13.901205 11.568679 9.467825 43 H 9.609603 11.098065 13.062258 11.487133 9.183540 44 H 5.522798 6.718533 8.684802 7.984329 5.778363 45 H 4.826124 5.501567 7.205784 6.319635 4.273385 46 H 5.800378 6.802816 8.359035 6.286923 3.970215 47 H 5.429795 6.937245 8.818644 7.498731 5.131869 48 H 6.718275 8.072713 9.857312 7.990376 5.624821 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245734 4.714975 0.000000 45 H 4.478129 7.181691 6.118547 1.767179 0.000000 46 H 3.372016 6.437118 6.187965 4.651477 4.331315 47 H 4.720723 6.816601 6.074782 4.767088 4.906082 48 H 3.316140 5.104183 4.705444 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973411311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574905171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000013 -0.000012 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3094 1550. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000066 0.000005413 0.000002061 2 9 0.000002784 0.000004130 0.000001970 3 9 -0.000002563 -0.000002205 -0.000001150 4 8 -0.000000955 -0.000001280 -0.000000597 5 7 0.000004357 -0.000001325 0.000000294 6 7 0.000004405 -0.000003550 -0.000000830 7 7 0.000007227 -0.000002959 -0.000000176 8 7 -0.000001401 0.000001143 0.000000299 9 7 -0.000003530 -0.000007255 -0.000003197 10 6 0.000005918 -0.000004329 -0.000000891 11 6 0.000006213 -0.000000926 0.000000361 12 6 0.000002990 0.000000603 0.000000612 13 6 0.000000239 0.000000861 0.000000384 14 6 -0.000001024 0.000003049 0.000000987 15 6 -0.000003843 0.000003238 0.000000713 16 6 -0.000000904 0.000003039 0.000001048 17 6 -0.000000199 0.000003821 0.000001422 18 6 -0.000001111 0.000001573 0.000000451 19 6 -0.000003199 -0.000005711 -0.000002596 20 6 -0.000001614 -0.000000270 -0.000000355 21 6 -0.000000858 -0.000000120 -0.000000154 22 6 -0.000001384 -0.000001880 -0.000000890 23 6 -0.000002627 -0.000003882 -0.000001797 24 6 -0.000003367 -0.000004084 -0.000002013 25 6 -0.000002826 -0.000002310 -0.000001232 26 6 0.000000150 0.000000859 0.000000363 27 6 -0.000001149 -0.000000764 -0.000000456 28 6 -0.000001265 -0.000000564 -0.000000491 29 6 0.000000022 0.000001042 0.000000452 30 6 0.000001387 0.000002672 0.000001209 31 6 0.000001448 0.000002562 0.000001099 32 1 0.000006269 -0.000006397 -0.000001571 33 1 0.000006549 0.000000888 0.000001178 34 1 -0.000001277 -0.000001124 -0.000000614 35 1 -0.000000098 0.000004576 0.000001708 36 1 0.000000075 0.000004568 0.000001735 37 1 0.000000088 0.000001424 0.000000546 38 1 -0.000000827 -0.000001736 -0.000000786 39 1 -0.000004282 -0.000005648 -0.000002698 40 1 -0.000003389 -0.000002450 -0.000001366 41 1 -0.000002135 -0.000002115 -0.000001059 42 1 -0.000000089 0.000001112 0.000000431 43 1 0.000002370 0.000004061 0.000001849 44 1 0.000003933 0.000002246 0.000001377 45 1 0.000002983 0.000000032 0.000000388 46 1 -0.000004808 0.000001725 0.000000014 47 1 -0.000004749 0.000004855 0.000001212 48 1 -0.000004003 0.000003393 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007255 RMS 0.000002682 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 0.000000035 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= 5.68D-11 DEPred=-1.20D-11 R=-4.73D+00 Trust test=-4.73D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.01102290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97148 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 -0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 -0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24162 -0.00000 0.00000 0.00002 0.00002 1.24164 D6 -0.85336 0.00000 0.00000 0.00002 0.00002 -0.85335 D7 -2.93646 0.00000 0.00000 0.00002 0.00002 -2.93644 D8 0.00643 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 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0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.092210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902433 8.102895 6.706431 2 9 0 -1.699289 11.030183 3.033302 3 9 0 2.320449 9.171560 -0.074976 4 8 0 1.177588 8.315622 4.491155 5 7 0 1.079821 11.286299 4.981164 6 7 0 2.364980 11.070305 5.328415 7 7 0 2.159984 13.023991 4.212445 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576362 4.014566 12.029165 10 6 0 2.968583 12.139618 4.847000 11 6 0 0.978609 12.447410 4.314587 12 6 0 0.046870 10.313655 5.240525 13 6 0 0.063545 9.133613 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261705 7.089063 3.486864 16 6 0 -1.427502 7.895024 5.824003 17 6 0 -2.170435 7.374863 8.072041 18 6 0 -0.877055 7.027936 7.795433 19 6 0 2.820368 4.524926 11.313505 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208766 6.272159 10.078874 22 6 0 0.686834 5.661146 10.934426 23 6 0 1.889665 5.153213 10.432856 24 6 0 2.180741 5.263790 9.070524 25 6 0 1.275240 5.874541 8.223240 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221026 9.172608 1.994437 28 6 0 1.316983 9.629083 0.693067 29 6 0 0.422670 10.534025 0.153050 30 6 0 -0.605858 11.000336 0.960003 31 6 0 -0.699055 10.542212 2.258816 32 1 0 4.029052 12.289123 4.964863 33 1 0 0.039484 12.822847 3.943707 34 1 0 0.993770 7.855483 5.327947 35 1 0 -2.085065 8.974365 4.124942 36 1 0 -2.727308 7.232114 8.981719 37 1 0 -1.126463 6.675092 10.482847 38 1 0 0.465420 5.580140 11.988535 39 1 0 3.109646 4.870319 8.684112 40 1 0 1.494055 5.954955 7.169054 41 1 0 1.937975 8.466352 2.381141 42 1 0 0.532958 10.865621 -0.868453 43 1 0 -1.330839 11.713230 0.596382 44 1 0 -0.907611 10.831393 5.208773 45 1 0 0.198745 9.920700 6.242959 46 1 0 -0.410901 6.452190 3.721444 47 1 0 -2.176924 6.517081 3.627403 48 1 0 -1.196963 7.386875 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382281 3.403412 5.619238 3.012405 0.000000 6 N 6.200814 4.667701 5.727465 3.114351 1.348655 7 N 7.487671 4.501070 5.766190 4.817833 2.185693 8 N 2.551119 5.225418 7.391475 2.794644 4.523125 9 N 9.328490 12.568887 13.216737 9.004155 10.430011 10 C 7.363522 5.129266 5.784056 4.237598 2.076915 11 C 6.297477 3.289583 5.639148 4.140343 1.342665 12 C 3.966702 2.904189 5.893055 2.414998 1.442322 13 C 3.993436 2.856276 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437290 3.822759 15 C 3.753060 3.991194 5.464003 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242774 9.474705 4.991695 5.951219 18 C 2.538429 6.274706 8.761421 4.098529 5.466546 19 C 8.171747 11.458946 12.310104 7.975749 9.425721 20 C 3.975516 7.546845 9.489553 4.772252 6.241998 21 C 4.688369 8.631369 10.858367 6.109036 7.265583 22 C 6.059779 9.846213 11.670418 6.985902 8.199884 23 C 6.749153 10.108054 11.258207 6.768434 8.245698 24 C 6.283957 9.206192 9.946374 5.593802 7.362438 25 C 4.971843 7.897083 8.990172 4.460591 6.311606 26 C 5.203818 2.363852 3.615359 2.349413 2.870374 27 C 6.352172 3.613595 2.343332 2.640059 3.661716 28 C 7.502884 4.066654 1.343935 4.021204 4.603302 29 C 7.740381 3.611749 2.347312 4.930554 4.930360 30 C 6.833071 2.344152 3.602620 4.780941 4.369556 31 C 5.530499 1.355880 4.054957 3.669173 3.336053 32 H 8.282696 6.174928 6.167536 4.913650 3.115106 33 H 6.210110 2.658159 5.889356 4.680818 2.125935 34 H 4.140270 4.753597 5.716967 0.972490 3.449370 35 H 2.844580 2.359426 6.089890 3.348575 4.011815 36 H 2.442512 7.132028 10.548224 6.048749 6.850919 37 H 4.410670 8.648160 11.383374 6.625735 7.509955 38 H 6.753321 10.704445 12.722726 8.012538 9.057648 39 H 7.106748 9.643725 9.790053 5.760543 7.680938 40 H 4.914954 7.284218 7.969031 3.583859 5.777688 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890166 43 H 7.268915 2.557516 4.499190 5.745015 5.021939 44 H 3.696890 2.323564 6.410415 3.345464 2.051494 45 H 3.624434 3.890422 6.706649 2.569674 2.057494 46 H 4.224063 4.805362 5.409996 2.566735 5.213228 47 H 3.538585 4.577028 6.401581 3.903020 5.931652 48 H 4.648407 3.725024 4.678874 3.271174 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849089 6.687459 0.000000 9 N 9.805659 12.011536 7.606901 0.000000 10 C 1.318912 1.355953 6.150975 10.861370 0.000000 11 C 2.201429 1.318532 5.760408 11.720746 2.082834 12 C 2.440057 3.587216 3.289165 9.910675 3.467768 13 C 3.199088 4.419367 2.954257 9.961472 4.224329 14 C 4.643882 5.818385 2.463368 10.008400 5.715317 15 C 5.691612 6.888962 3.133180 10.287387 6.727066 16 C 4.971010 6.463240 1.301480 8.865701 6.188431 17 C 6.461714 8.097015 2.300805 7.744424 7.714485 18 C 5.739138 7.616697 1.376340 6.843815 7.043542 19 C 8.880916 11.094831 6.465147 1.159381 9.991056 20 C 6.218556 8.288062 2.455723 5.377841 7.513909 21 C 7.225872 9.252740 3.729501 4.819498 8.479099 22 C 7.968847 10.078030 4.867716 3.501293 9.177894 23 C 7.828998 10.035723 5.070848 2.586439 9.009756 24 C 6.910350 9.155440 4.228681 3.501696 8.107766 25 C 6.046777 8.245234 2.849258 4.820761 7.315573 26 C 3.623622 4.165872 4.410382 11.311541 4.260297 27 C 4.003160 4.542505 5.168118 11.526004 4.471490 28 C 4.966073 4.962064 6.510768 12.850475 5.126962 29 C 5.553788 5.069208 7.179010 13.910112 5.576089 30 C 5.283351 4.724768 6.658581 13.741117 5.402160 31 C 4.369169 4.260281 5.336465 12.503963 4.764659 32 H 2.094474 2.144663 6.881633 10.889334 1.077422 33 H 3.224400 2.146904 6.089157 12.468759 3.140440 34 H 3.495038 5.414598 1.963201 8.144247 4.741836 35 H 5.064012 5.867501 3.314919 10.914582 6.006626 36 H 7.349132 8.954186 3.340512 7.705569 8.580366 37 H 7.620777 9.509321 4.075694 5.620148 8.853995 38 H 8.837841 10.897250 5.825662 3.482906 10.014694 39 H 7.089080 9.347729 4.861877 3.484181 8.221073 40 H 5.505749 7.691312 2.492031 5.632210 6.768769 41 H 3.955924 4.916812 4.920311 10.751143 4.542632 42 H 6.465244 5.755111 8.247495 14.918037 6.342062 43 H 6.038590 5.194213 7.413560 14.630741 6.060907 44 H 3.283480 3.900037 3.763859 10.634514 4.106971 45 H 2.617357 4.195219 2.695290 8.931455 3.813700 46 H 5.622709 7.073832 2.924803 9.531973 6.710784 47 H 6.652382 7.841615 3.442800 10.485823 7.718587 48 H 5.881085 6.795665 4.132931 11.228227 6.762021 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438648 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866516 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892057 2.503898 1.499627 2.477757 17 C 7.054478 4.644396 4.772414 3.903911 4.683089 18 C 6.703020 4.263466 4.238713 3.656581 4.326136 19 C 10.730456 8.836445 8.881917 8.881633 9.192085 20 C 7.544268 5.242710 5.250235 4.912799 5.438256 21 C 8.530568 6.309410 6.508916 6.131031 6.725370 22 C 9.484766 7.380779 7.568026 7.321329 7.829555 23 C 9.563919 7.548931 7.585640 7.508451 7.869273 24 C 8.698762 6.687558 6.542286 6.558379 6.808767 25 C 7.652984 5.487369 5.288079 5.200205 5.508576 26 C 3.288771 2.527655 1.516856 2.516161 3.004352 27 C 4.020720 3.635618 2.525752 3.555135 3.568256 28 C 4.601399 4.770871 3.793463 4.696252 4.572377 29 C 4.613946 5.106093 4.334196 5.072473 5.081259 30 C 3.982183 4.384113 3.832061 4.406650 4.702469 31 C 3.266578 3.082083 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119506 6.636152 7.564206 33 H 1.077247 2.824506 3.701113 4.708870 5.897294 34 H 4.702437 2.635692 1.919558 2.480670 3.010674 35 H 4.635095 2.753792 2.157521 1.089632 2.153933 36 H 7.919296 5.584666 5.822180 4.936931 5.688751 37 H 8.706228 6.488281 6.815119 6.306688 7.009525 38 H 10.310783 8.253302 8.534852 8.253690 8.805579 39 H 9.002576 7.132237 6.871192 7.025577 7.144433 40 H 7.110952 4.981149 4.553608 4.566511 4.736976 41 H 4.528512 3.894212 2.722211 3.780572 3.654791 42 H 5.437330 6.153094 5.413544 6.115783 6.037549 43 H 4.438200 5.042317 4.676273 5.095196 5.453677 44 H 2.639868 1.086321 2.183123 2.664025 4.134657 45 H 3.272777 1.087361 2.157212 2.846148 4.212735 46 H 6.182654 4.174694 2.771824 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818002 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828302 7.188265 6.530935 10.535837 7.363983 28 C 6.071710 8.467163 7.875491 11.878817 8.740169 29 C 6.522819 8.911504 8.508111 12.900154 9.518451 30 C 5.828941 8.134681 7.910538 12.683255 9.047374 31 C 4.499867 6.781640 6.560179 11.427225 7.714896 32 H 7.058343 8.499302 7.730595 10.101927 8.036066 33 H 5.474578 7.183829 7.018321 11.441273 8.011388 34 H 2.471881 4.215832 3.205200 7.089145 3.804140 35 H 2.117586 4.259727 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848314 7.103289 6.269608 9.803091 6.921671 42 H 7.580028 9.971266 9.580129 13.922528 10.586923 43 H 6.474262 8.683998 8.601409 13.555846 9.809056 44 H 3.044841 4.662684 4.599785 9.536095 5.744277 45 H 2.631267 3.929355 3.454794 7.854790 4.314321 46 H 2.745178 4.782779 4.140793 8.473183 5.014639 47 H 2.699151 4.526659 4.395806 9.381779 5.560726 48 H 3.427843 5.713709 5.375098 10.150635 6.475169 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054208 9.000453 7.886278 6.675579 27 C 8.707182 9.619726 9.370674 8.140695 7.048274 28 C 10.084157 11.001229 10.734285 9.485971 8.414383 29 C 10.820544 11.834390 11.695282 10.506547 9.357651 30 C 10.279452 11.387147 11.408393 10.317637 9.086634 31 C 8.923398 10.050458 10.127078 9.085941 7.826835 32 H 8.961923 9.525554 9.241057 8.344340 7.703724 33 H 8.978497 10.028917 10.215454 9.381289 8.253512 34 H 5.150176 6.028427 5.845083 4.704536 3.519386 35 H 6.802331 8.064112 8.377915 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287223 9.088081 8.706856 7.420457 6.425482 42 H 11.895126 12.900318 12.735456 11.527314 10.398113 43 H 10.990084 12.147999 12.254048 11.213276 9.952432 44 H 6.707673 7.877614 8.207162 7.446424 6.198567 45 H 5.309629 6.355461 6.568362 5.797434 4.631604 46 H 6.363189 7.338793 7.212697 6.061481 4.841788 47 H 6.749453 7.894702 8.044344 7.084317 5.783771 48 H 7.780923 8.868491 8.852806 7.736618 6.467073 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140980 5.140146 5.716588 6.264176 6.259573 33 H 3.391176 4.303480 4.732737 4.444617 3.555348 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235021 8.256935 9.529087 9.938329 9.113066 37 H 8.325889 9.154310 10.513624 11.135344 10.472026 38 H 10.034660 10.647007 12.029410 12.830491 12.335100 39 H 8.102677 8.174859 9.471868 10.586615 10.537739 40 H 5.847129 6.099549 7.447750 8.446304 8.271506 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175517 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360044 3.611981 4.716916 5.485403 5.324396 47 H 3.996064 4.611341 5.522886 5.913109 5.448197 48 H 2.664158 3.039033 3.795494 4.215035 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720960 0.000000 33 H 2.930119 4.152623 0.000000 34 H 4.416303 5.385343 5.244186 0.000000 35 H 2.803854 7.005392 4.399701 3.489748 0.000000 36 H 7.763246 9.346490 8.018292 5.252149 5.199634 37 H 9.097911 9.409826 9.050673 5.697518 6.828508 38 H 10.983879 10.346106 10.833166 7.058313 8.936545 39 H 9.378753 8.349657 9.753976 4.965076 8.038299 40 H 7.068458 7.169823 7.725710 2.692948 5.585119 41 H 3.358287 5.065748 5.002493 3.154100 4.414043 42 H 3.376724 6.948137 5.218346 6.904249 5.946839 43 H 2.129348 6.938567 3.783335 6.532513 4.530009 44 H 2.971426 5.153165 2.542296 3.533481 2.451457 45 H 4.131068 4.681262 3.705993 2.394667 3.255354 46 H 4.353228 7.438350 6.390424 2.554052 3.054014 47 H 4.500978 8.580175 6.691427 3.838812 2.508830 48 H 3.199621 7.596624 5.773567 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176542 8.845170 10.139066 7.350627 5.424785 42 H 10.993526 12.213363 13.901188 11.568685 9.467834 43 H 9.609600 11.098054 13.062255 11.487155 9.183560 44 H 5.522792 6.718526 8.684817 7.984406 5.778438 45 H 4.826084 5.501527 7.205777 6.319725 4.273478 46 H 5.800389 6.802815 8.359019 6.286863 3.970153 47 H 5.429816 6.937258 8.818638 7.498664 5.131799 48 H 6.718286 8.072714 9.857301 7.990330 5.624777 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714967 0.000000 45 H 4.478135 7.181696 6.118548 1.767180 0.000000 46 H 3.372014 6.437111 6.187959 4.651482 4.331312 47 H 4.720722 6.816596 6.074777 4.767093 4.906073 48 H 3.316141 5.104177 4.705438 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971351426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572845338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3120 2661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000091 0.000005416 0.000002050 2 9 0.000002809 0.000004166 0.000001893 3 9 -0.000002511 -0.000002222 -0.000001202 4 8 -0.000001081 -0.000001240 -0.000000635 5 7 0.000004796 -0.000001049 -0.000000064 6 7 0.000004392 -0.000003526 -0.000000645 7 7 0.000006943 -0.000002881 -0.000000149 8 7 -0.000001438 0.000001246 0.000000247 9 7 -0.000003619 -0.000007193 -0.000003223 10 6 0.000005987 -0.000004695 -0.000000972 11 6 0.000006042 -0.000000787 0.000000641 12 6 0.000003003 0.000000479 0.000000601 13 6 0.000000291 0.000000637 0.000000255 14 6 -0.000001129 0.000003043 0.000001038 15 6 -0.000003830 0.000003303 0.000000751 16 6 -0.000000776 0.000002972 0.000001012 17 6 -0.000000360 0.000003760 0.000001368 18 6 -0.000001029 0.000001621 0.000000468 19 6 -0.000003022 -0.000005791 -0.000002526 20 6 -0.000001584 -0.000000304 -0.000000287 21 6 -0.000000920 -0.000000106 -0.000000189 22 6 -0.000001429 -0.000001890 -0.000000906 23 6 -0.000002640 -0.000003889 -0.000001856 24 6 -0.000003290 -0.000004090 -0.000001977 25 6 -0.000002840 -0.000002274 -0.000001247 26 6 0.000000224 0.000000877 0.000000347 27 6 -0.000001165 -0.000000751 -0.000000433 28 6 -0.000001212 -0.000000677 -0.000000266 29 6 -0.000000005 0.000001113 0.000000353 30 6 0.000001353 0.000002726 0.000001175 31 6 0.000001376 0.000002573 0.000001221 32 1 0.000006332 -0.000006374 -0.000001603 33 1 0.000006568 0.000000848 0.000001212 34 1 -0.000001248 -0.000001138 -0.000000561 35 1 -0.000000101 0.000004567 0.000001723 36 1 0.000000062 0.000004585 0.000001741 37 1 0.000000093 0.000001382 0.000000545 38 1 -0.000000843 -0.000001756 -0.000000745 39 1 -0.000004282 -0.000005619 -0.000002692 40 1 -0.000003372 -0.000002426 -0.000001365 41 1 -0.000002169 -0.000002098 -0.000001110 42 1 -0.000000097 0.000001129 0.000000394 43 1 0.000002383 0.000004058 0.000001851 44 1 0.000003843 0.000002240 0.000001337 45 1 0.000002978 0.000000094 0.000000455 46 1 -0.000004797 0.000001707 0.000000019 47 1 -0.000004756 0.000004833 0.000001197 48 1 -0.000004020 0.000003403 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007193 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000043 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= -5.14D-11 DEPred=-2.09D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.19082384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 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 0.000047 0.000004 NO Predicted change in Energy=-2.871692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902451 8.102851 6.706413 2 9 0 -1.699264 11.030204 3.033332 3 9 0 2.320426 9.171560 -0.074995 4 8 0 1.177583 8.315584 4.491134 5 7 0 1.079847 11.286275 4.981155 6 7 0 2.365022 11.070260 5.328334 7 7 0 2.159983 13.023988 4.212446 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576368 4.014631 12.029203 10 6 0 2.968609 12.139586 4.846926 11 6 0 0.978609 12.447412 4.314627 12 6 0 0.046901 10.313630 5.240532 13 6 0 0.063551 9.133596 4.239014 14 6 0 -1.257828 8.318817 4.395545 15 6 0 -1.261732 7.089071 3.486853 16 6 0 -1.427506 7.895015 5.823999 17 6 0 -2.170454 7.374821 8.072024 18 6 0 -0.877064 7.027921 7.795428 19 6 0 2.820371 4.524976 11.313535 20 6 0 0.069201 6.385526 8.712605 21 6 0 -0.208801 6.272117 10.078867 22 6 0 0.686802 5.661120 10.934428 23 6 0 1.889665 5.153245 10.432877 24 6 0 2.180769 5.263863 9.070554 25 6 0 1.275265 5.874597 8.223261 26 6 0 0.192239 9.629925 2.811446 27 6 0 1.221017 9.172599 1.994426 28 6 0 1.316971 9.629088 0.693060 29 6 0 0.422668 10.534050 0.153060 30 6 0 -0.605847 11.000367 0.960026 31 6 0 -0.699043 10.542228 2.258834 32 1 0 4.029085 12.289078 4.964740 33 1 0 0.039469 12.822871 3.943808 34 1 0 0.993770 7.855454 5.327931 35 1 0 -2.085062 8.974378 4.124951 36 1 0 -2.727334 7.232056 8.981695 37 1 0 -1.126524 6.675004 10.482828 38 1 0 0.465365 5.580082 11.988530 39 1 0 3.109700 4.870437 8.684155 40 1 0 1.494103 5.955041 7.169082 41 1 0 1.937958 8.466327 2.381116 42 1 0 0.532954 10.865657 -0.868440 43 1 0 -1.330820 11.713276 0.596418 44 1 0 -0.907578 10.831370 5.208804 45 1 0 0.198796 9.920666 6.242960 46 1 0 -0.410936 6.452184 3.721423 47 1 0 -2.176959 6.517101 3.627392 48 1 0 -1.196992 7.386891 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848564 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647514 4.215518 4.784174 0.000000 5 N 5.382323 3.403387 5.619227 3.012421 0.000000 6 N 6.200878 4.667661 5.727392 3.114346 1.348655 7 N 7.487704 4.501030 5.766203 4.817868 2.185693 8 N 2.551119 5.225406 7.391484 2.794644 4.523115 9 N 9.328490 12.568860 13.216767 9.004158 10.429977 10 C 7.363576 5.129219 5.783998 4.237611 2.076915 11 C 6.297498 3.289559 5.639190 4.140380 1.342665 12 C 3.966740 2.904187 5.893053 2.415000 1.442322 13 C 3.993452 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437288 3.822757 15 C 3.753035 3.991196 5.464008 2.909153 5.033136 16 C 1.731274 4.206077 7.104554 2.956331 4.300913 17 C 1.711941 6.242777 9.474713 4.991709 5.951253 18 C 2.538429 6.274698 8.761432 4.098537 5.466554 19 C 8.171747 11.458920 12.310131 7.975753 9.425690 20 C 3.975516 7.546830 9.489569 4.772259 6.241992 21 C 4.688367 8.631364 10.858392 6.109058 7.265609 22 C 6.059777 9.846202 11.670446 6.985921 8.199897 23 C 6.749154 10.108032 11.258232 6.768439 8.245673 24 C 6.283959 9.206161 9.946390 5.593789 7.362382 25 C 4.971846 7.897055 8.990183 4.460576 6.311554 26 C 5.203828 2.363852 3.615359 2.349414 2.870363 27 C 6.352178 3.613594 2.343332 2.640059 3.661709 28 C 7.502888 4.066654 1.343935 4.021204 4.603288 29 C 7.740386 3.611749 2.347312 4.930554 4.930337 30 C 6.833077 2.344152 3.602621 4.780941 4.369530 31 C 5.530509 1.355880 4.054957 3.669173 3.336029 32 H 8.282760 6.174875 6.167444 4.913656 3.115106 33 H 6.210110 2.658159 5.889449 4.680865 2.125936 34 H 4.140284 4.753594 5.716972 0.972490 3.449377 35 H 2.844579 2.359426 6.089890 3.348574 4.011808 36 H 2.442511 7.132032 10.548232 6.048765 6.850960 37 H 4.410666 8.648167 11.383404 6.625769 7.510014 38 H 6.753318 10.704439 12.722760 8.012564 9.057678 39 H 7.106752 9.643686 9.790063 5.760517 7.680853 40 H 4.914960 7.284182 7.969031 3.583819 5.777602 41 H 6.501528 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498189 2.587387 5.970213 5.890142 43 H 7.268922 2.557516 4.499190 5.745015 5.021909 44 H 3.696913 2.323570 6.410423 3.345463 2.051493 45 H 3.624496 3.890426 6.706641 2.569671 2.057497 46 H 4.224040 4.805365 5.410003 2.566731 5.213234 47 H 3.538546 4.577030 6.401585 3.903017 5.931651 48 H 4.648385 3.725028 4.678878 3.271169 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849097 6.687454 0.000000 9 N 9.805657 12.011510 7.606904 0.000000 10 C 1.318912 1.355953 6.150982 10.861370 0.000000 11 C 2.201430 1.318532 5.760393 11.720701 2.082834 12 C 2.440058 3.587216 3.289142 9.910630 3.467768 13 C 3.199071 4.419376 2.954250 9.961463 4.224321 14 C 4.643875 5.818384 2.463370 10.008407 5.715311 15 C 5.691596 6.888967 3.133199 10.287427 6.727056 16 C 4.971029 6.463246 1.301480 8.865703 6.188447 17 C 6.461783 8.097044 2.300805 7.744424 7.714545 18 C 5.739179 7.616708 1.376340 6.843816 7.043577 19 C 8.880918 11.094809 6.465150 1.159381 9.991060 20 C 6.218586 8.288063 2.455725 5.377842 7.513936 21 C 7.225947 9.252773 3.729504 4.819497 8.479170 22 C 7.968908 10.078052 4.867718 3.501293 9.177954 23 C 7.829009 10.035708 5.070850 2.586439 9.009767 24 C 6.910311 9.155392 4.228683 3.501697 8.107730 25 C 6.046742 8.245191 2.849258 4.820762 7.315541 26 C 3.623573 4.165872 4.410380 11.311539 4.260259 27 C 4.003100 4.542519 5.168122 11.526017 4.471448 28 C 4.966000 4.962066 6.510774 12.850492 5.126901 29 C 5.553712 5.069188 7.179012 13.910119 5.576014 30 C 5.283282 4.724733 6.658579 13.741110 5.402088 31 C 4.369113 4.260254 5.336460 12.503951 4.764603 32 H 2.094475 2.144663 6.881648 10.889356 1.077422 33 H 3.224400 2.146904 6.089132 12.468695 3.140440 34 H 3.495040 5.414620 1.963204 8.144248 4.741849 35 H 5.064000 5.867487 3.314917 10.914581 6.006611 36 H 7.349214 8.954222 3.340512 7.705569 8.580439 37 H 7.620891 9.509386 4.075698 5.620147 8.854104 38 H 8.837927 10.897291 5.825665 3.482905 10.014780 39 H 7.088998 9.347650 4.861877 3.484182 8.220995 40 H 5.505662 7.691236 2.492031 5.632210 6.768690 41 H 3.955875 4.916843 4.920319 10.751167 4.542608 42 H 6.465164 5.755087 8.247498 14.918047 6.341981 43 H 6.038522 5.194164 7.413556 14.630728 6.060829 44 H 3.283484 3.900031 3.763821 10.634451 4.106971 45 H 2.617373 4.195218 2.695268 8.931397 3.813709 46 H 5.622698 7.073850 2.924828 9.532024 6.710784 47 H 6.652372 7.841616 3.442824 10.485874 7.718579 48 H 5.881055 6.795667 4.132947 11.228268 6.761998 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438667 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866529 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054489 4.644417 4.772424 3.903910 4.683078 18 C 6.703013 4.263460 4.238715 3.656583 4.326145 19 C 10.730415 8.836403 8.881908 8.881640 9.192122 20 C 7.544250 5.242689 5.250232 4.912803 5.438276 21 C 8.530574 6.309414 6.508927 6.131035 6.725380 22 C 9.484761 7.380770 7.568032 7.321334 7.829573 23 C 9.563884 7.548893 7.585633 7.508457 7.869306 24 C 8.698702 6.687497 6.542265 6.558384 6.808812 25 C 7.652930 5.487310 5.288058 5.200210 5.508617 26 C 3.288794 2.527654 1.516856 2.516161 3.004354 27 C 4.020759 3.635617 2.525752 3.555135 3.568259 28 C 4.601433 4.770868 3.793463 4.696253 4.572382 29 C 4.613964 5.106090 4.334196 5.072475 5.081266 30 C 3.982184 4.384110 3.832060 4.406652 4.702475 31 C 3.266578 3.082080 2.546941 3.133901 3.707957 32 H 3.122998 4.453790 5.119492 6.636144 7.564190 33 H 1.077247 2.824507 3.701145 4.708879 5.897321 34 H 4.702456 2.635684 1.919556 2.480674 3.010682 35 H 4.635086 2.753794 2.157522 1.089632 2.153933 36 H 7.919311 5.584692 5.822193 4.936930 5.688737 37 H 8.706262 6.488312 6.815143 6.306693 7.009522 38 H 10.310792 8.253306 8.534865 8.253695 8.805591 39 H 9.002493 7.132155 6.871160 7.025582 7.144488 40 H 7.110874 4.981064 4.553569 4.566516 4.737031 41 H 4.528560 3.894212 2.722211 3.780573 3.654792 42 H 5.437347 6.153090 5.413544 6.115785 6.037555 43 H 4.438187 5.042313 4.676272 5.095198 5.453683 44 H 2.639858 1.086321 2.183122 2.664017 4.134652 45 H 3.272770 1.087361 2.157214 2.846158 4.212743 46 H 6.182677 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686300 3.498573 2.163572 1.088366 48 H 5.818017 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521117 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192051 5.723103 10.259294 6.735350 27 C 4.828305 7.188274 6.530943 10.535850 7.363993 28 C 6.071713 8.467170 7.875499 11.878832 8.740179 29 C 6.522821 8.911509 8.508115 12.900161 9.518456 30 C 5.828942 8.134685 7.910538 12.683249 9.047371 31 C 4.499867 6.781644 6.560177 11.427214 7.714891 32 H 7.058363 8.499378 7.730644 10.101953 8.036112 33 H 5.474568 7.183813 7.018294 11.441213 8.011349 34 H 2.471887 4.215847 3.205210 7.089147 3.804147 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718733 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396671 39 H 6.157500 5.875940 4.619400 2.667713 3.397195 40 H 3.756135 4.032376 2.676903 4.580454 2.144324 41 H 4.848318 7.103300 6.269620 9.803113 6.921686 42 H 7.580030 9.971271 9.580134 13.922537 10.586929 43 H 6.474262 8.684000 8.601406 13.555834 9.809051 44 H 3.044827 4.662683 4.599759 9.536034 5.744236 45 H 2.631282 3.929395 3.454795 7.854735 4.314297 46 H 2.745179 4.782770 4.140805 8.473231 5.014666 47 H 2.699150 4.526641 4.395815 9.381827 5.560750 48 H 3.427842 5.713700 5.375106 10.150672 6.475188 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015680 9.054217 9.000451 7.886265 6.675566 27 C 8.707202 9.619746 9.370685 8.140696 7.048273 28 C 10.084176 11.001250 10.734299 9.485976 8.414385 29 C 10.820558 11.834403 11.695288 10.506545 9.357648 30 C 10.279458 11.387150 11.408388 10.317624 9.086621 31 C 8.923403 10.050459 10.127069 9.085923 7.826817 32 H 8.962020 9.525642 9.241090 8.344317 7.703704 33 H 8.978473 10.028882 10.215400 9.381220 8.253449 34 H 5.150197 6.028444 5.845086 4.704523 3.519371 35 H 6.802330 8.064111 8.377913 7.511606 6.139755 36 H 2.910031 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287250 9.088109 8.706877 7.420466 6.425488 42 H 11.895140 12.900332 12.735465 11.527315 10.398112 43 H 10.990086 12.147998 12.254038 11.213259 9.952416 44 H 6.707652 7.877582 8.207107 7.446351 6.198496 45 H 5.309636 6.355451 6.568313 5.797355 4.631529 46 H 6.363206 7.338819 7.212740 6.061538 4.841841 47 H 6.749459 7.894720 8.044387 7.084378 5.783829 48 H 7.780933 8.868509 8.852839 7.736661 6.467111 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140930 5.140083 5.716499 6.264074 6.259481 33 H 3.391236 4.303560 4.732824 4.444694 3.555405 34 H 3.181807 3.591486 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235030 8.256944 9.529095 9.938334 9.113071 37 H 8.325911 9.154338 10.513650 11.135364 10.472040 38 H 10.034675 10.647033 12.029436 12.830509 12.335108 39 H 8.102655 8.174852 9.471866 10.586607 10.537718 40 H 5.847103 6.099535 7.447742 8.446293 8.271486 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196984 5.175524 5.236268 4.262830 45 H 3.443815 4.433349 5.668926 6.124805 5.451843 46 H 3.360047 3.611986 4.716923 5.485411 5.324403 47 H 3.996065 4.611343 5.522890 5.913114 5.448202 48 H 2.664160 3.039034 3.795498 4.215042 3.950004 31 32 33 34 35 31 C 0.000000 32 H 5.720892 0.000000 33 H 2.930165 4.152623 0.000000 34 H 4.416303 5.385356 5.244208 0.000000 35 H 2.803854 7.005374 4.399697 3.489751 0.000000 36 H 7.763252 9.346582 8.018274 5.252165 5.199631 37 H 9.097926 9.409964 9.050668 5.697550 6.828508 38 H 10.983885 10.346224 10.833141 7.058336 8.936543 39 H 9.378726 8.349584 9.753893 4.965051 8.038298 40 H 7.068431 7.169747 7.725635 2.692905 5.585119 41 H 3.358287 5.065703 5.002573 3.154105 4.414042 42 H 3.376724 6.948025 5.218423 6.904251 5.946839 43 H 2.129348 6.938470 3.783373 6.532513 4.530010 44 H 2.971434 5.153166 2.542280 3.533468 2.451453 45 H 4.131067 4.681275 3.705978 2.394653 3.255369 46 H 4.353233 7.438344 6.390459 2.554063 3.054014 47 H 4.500982 8.580163 6.691443 3.838821 2.508829 48 H 3.199627 7.596590 5.773606 3.653536 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264133 0.000000 38 H 4.686513 2.449511 0.000000 39 H 6.303709 4.943407 4.291270 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176554 8.845204 10.139100 7.350627 5.424775 42 H 10.993530 12.213383 13.901207 11.568680 9.467825 43 H 9.609603 11.098064 13.062258 11.487130 9.183538 44 H 5.522796 6.718530 8.684796 7.984317 5.778352 45 H 4.826130 5.501571 7.205783 6.319622 4.273372 46 H 5.800377 6.802817 8.359039 6.286932 3.970225 47 H 5.429792 6.937244 8.818646 7.498741 5.131879 48 H 6.718273 8.072713 9.857314 7.990383 5.624828 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245735 4.714976 0.000000 45 H 4.478128 7.181690 6.118547 1.767179 0.000000 46 H 3.372017 6.437120 6.187967 4.651476 4.331315 47 H 4.720723 6.816602 6.074783 4.767086 4.906084 48 H 3.316140 5.104185 4.705446 4.427653 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973907769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575401616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000021 -0.000019 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 5 cycles NFock= 5 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 0.000000088 0.000005394 0.000002073 2 9 0.000002773 0.000004123 0.000001996 3 9 -0.000002606 -0.000002186 -0.000001122 4 8 -0.000000919 -0.000001269 -0.000000591 5 7 0.000004339 -0.000001264 0.000000348 6 7 0.000004457 -0.000003608 -0.000000914 7 7 0.000007130 -0.000002975 -0.000000234 8 7 -0.000001357 0.000001140 0.000000257 9 7 -0.000003500 -0.000007268 -0.000003181 10 6 0.000005904 -0.000004338 -0.000000774 11 6 0.000006263 -0.000000900 0.000000291 12 6 0.000002990 0.000000633 0.000000628 13 6 0.000000206 0.000000805 0.000000397 14 6 -0.000001007 0.000003065 0.000000990 15 6 -0.000003848 0.000003239 0.000000711 16 6 -0.000000951 0.000003065 0.000001061 17 6 -0.000000251 0.000003865 0.000001431 18 6 -0.000001120 0.000001562 0.000000428 19 6 -0.000003339 -0.000005632 -0.000002698 20 6 -0.000001601 -0.000000284 -0.000000327 21 6 -0.000000876 -0.000000122 -0.000000122 22 6 -0.000001329 -0.000001907 -0.000000906 23 6 -0.000002541 -0.000003922 -0.000001778 24 6 -0.000003384 -0.000004086 -0.000001934 25 6 -0.000002779 -0.000002330 -0.000001234 26 6 0.000000206 0.000000814 0.000000359 27 6 -0.000001145 -0.000000770 -0.000000469 28 6 -0.000001205 -0.000000604 -0.000000517 29 6 0.000000019 0.000001040 0.000000463 30 6 0.000001369 0.000002695 0.000001192 31 6 0.000001408 0.000002599 0.000001090 32 1 0.000006279 -0.000006399 -0.000001570 33 1 0.000006569 0.000000891 0.000001191 34 1 -0.000001292 -0.000001119 -0.000000626 35 1 -0.000000088 0.000004579 0.000001702 36 1 0.000000078 0.000004557 0.000001739 37 1 0.000000088 0.000001423 0.000000540 38 1 -0.000000835 -0.000001736 -0.000000792 39 1 -0.000004298 -0.000005635 -0.000002698 40 1 -0.000003396 -0.000002443 -0.000001377 41 1 -0.000002146 -0.000002107 -0.000001051 42 1 -0.000000082 0.000001114 0.000000422 43 1 0.000002374 0.000004059 0.000001854 44 1 0.000003921 0.000002266 0.000001386 45 1 0.000002984 0.000000004 0.000000392 46 1 -0.000004802 0.000001722 0.000000013 47 1 -0.000004747 0.000004861 0.000001217 48 1 -0.000003998 0.000003391 0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007268 RMS 0.000002682 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 0.000000039 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= 4.05D-11 DEPred=-2.87D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.13755509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718352D-03 Quartic linear search produced a step of -0.82702. Iteration 1 RMS(Cart)= 0.00003804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 0.00000 2.19091 R16 2.03603 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0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R37 2.64316 -0.00000 -0.00000 0.00000 0.00000 2.64317 R38 2.04120 -0.00000 -0.00000 0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 0.00000 2.64082 R40 2.61223 -0.00000 -0.00000 0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 -0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61188 -0.00000 -0.00000 0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 -0.00000 0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 0.00000 -0.00000 1.91576 A4 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 -0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 -0.00000 0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 -0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 -0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 -0.00000 0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 0.00000 1.92738 A13 2.13889 0.00000 -0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 -0.00000 -0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 0.00000 -0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 -0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 -0.00000 0.00000 0.00000 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0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 -0.00000 0.00000 -3.11924 D108 0.00127 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 0.00000 -0.00126 D111 0.00139 0.00000 -0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12256 0.00000 -0.00000 0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 -0.00000 0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000038 0.000004 NO Predicted change in Energy=-1.762976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902436 8.102888 6.706427 2 9 0 -1.699285 11.030190 3.033308 3 9 0 2.320439 9.171559 -0.074983 4 8 0 1.177586 8.315617 4.491149 5 7 0 1.079828 11.286292 4.981165 6 7 0 2.364988 11.070293 5.328410 7 7 0 2.159992 13.023984 4.212448 8 7 0 -0.480229 7.326217 6.511738 9 7 0 3.576365 4.014584 12.029174 10 6 0 2.968592 12.139606 4.846996 11 6 0 0.978616 12.447406 4.314593 12 6 0 0.046875 10.313651 5.240526 13 6 0 0.063545 9.133611 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261709 7.089064 3.486861 16 6 0 -1.427503 7.895022 5.824001 17 6 0 -2.170438 7.374855 8.072037 18 6 0 -0.877056 7.027933 7.795431 19 6 0 2.820370 4.524940 11.313512 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208775 6.272148 10.078871 22 6 0 0.686826 5.661139 10.934425 23 6 0 1.889666 5.153222 10.432861 24 6 0 2.180749 5.263810 9.070531 25 6 0 1.275247 5.874556 8.223244 26 6 0 0.192234 9.629929 2.811444 27 6 0 1.221021 9.172606 1.994433 28 6 0 1.316976 9.629083 0.693063 29 6 0 0.422665 10.534031 0.153050 30 6 0 -0.605859 11.000344 0.960007 31 6 0 -0.699055 10.542217 2.258819 32 1 0 4.029062 12.289107 4.964854 33 1 0 0.039490 12.822848 3.943719 34 1 0 0.993770 7.855478 5.327941 35 1 0 -2.085066 8.974366 4.124943 36 1 0 -2.727313 7.232104 8.981714 37 1 0 -1.126479 6.675068 10.482841 38 1 0 0.465406 5.580124 11.988533 39 1 0 3.109662 4.870351 8.684122 40 1 0 1.494068 5.954979 7.169060 41 1 0 1.937968 8.466346 2.381133 42 1 0 0.532952 10.865628 -0.868453 43 1 0 -1.330838 11.713241 0.596388 44 1 0 -0.907604 10.831391 5.208778 45 1 0 0.198751 9.920692 6.242959 46 1 0 -0.410906 6.452190 3.721439 47 1 0 -2.176929 6.517083 3.627400 48 1 0 -1.196968 7.386877 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626008 5.410560 0.000000 4 O 4.647504 4.215519 4.784173 0.000000 5 N 5.382288 3.403411 5.619239 3.012405 0.000000 6 N 6.200821 4.667700 5.727464 3.114350 1.348655 7 N 7.487677 4.501068 5.766194 4.817834 2.185693 8 N 2.551119 5.225418 7.391477 2.794646 4.523122 9 N 9.328490 12.568883 13.216746 9.004157 10.429998 10 C 7.363528 5.129264 5.784054 4.237597 2.076915 11 C 6.297482 3.289582 5.639153 4.140344 1.342665 12 C 3.966708 2.904189 5.893056 2.414998 1.442322 13 C 3.993439 2.856276 4.868839 1.404911 2.493523 14 C 2.844564 3.066288 5.789367 2.437289 3.822759 15 C 3.753056 3.991197 5.464001 2.909156 5.033137 16 C 1.731274 4.206080 7.104551 2.956330 4.300906 17 C 1.711941 6.242775 9.474706 4.991699 5.951223 18 C 2.538429 6.274706 8.761423 4.098532 5.466545 19 C 8.171747 11.458941 12.310111 7.975751 9.425709 20 C 3.975516 7.546843 9.489557 4.772255 6.241993 21 C 4.688369 8.631370 10.858373 6.109042 7.265587 22 C 6.059778 9.846212 11.670425 6.985908 8.199885 23 C 6.749153 10.108051 11.258214 6.768436 8.245688 24 C 6.283958 9.206186 9.946378 5.593800 7.362420 25 C 4.971844 7.897078 8.990175 4.460589 6.311589 26 C 5.203819 2.363852 3.615359 2.349414 2.870374 27 C 6.352172 3.613595 2.343332 2.640059 3.661717 28 C 7.502883 4.066654 1.343935 4.021204 4.603303 29 C 7.740381 3.611749 2.347312 4.930554 4.930360 30 C 6.833071 2.344152 3.602621 4.780941 4.369556 31 C 5.530500 1.355880 4.054957 3.669173 3.336052 32 H 8.282703 6.174926 6.167533 4.913648 3.115106 33 H 6.210114 2.658160 5.889364 4.680820 2.125935 34 H 4.140272 4.753597 5.716967 0.972490 3.449369 35 H 2.844579 2.359429 6.089888 3.348575 4.011817 36 H 2.442512 7.132029 10.548225 6.048753 6.850924 37 H 4.410669 8.648164 11.383381 6.625745 7.509968 38 H 6.753321 10.704446 12.722735 8.012545 9.057653 39 H 7.106750 9.643717 9.790056 5.760538 7.680912 40 H 4.914956 7.284211 7.969031 3.583850 5.777663 41 H 6.501521 4.497581 2.583818 2.247903 3.930479 42 H 8.764327 4.498188 2.587387 5.970213 5.890166 43 H 7.268916 2.557516 4.499190 5.745016 5.021938 44 H 3.696896 2.323564 6.410416 3.345464 2.051494 45 H 3.624442 3.890422 6.706650 2.569674 2.057494 46 H 4.224060 4.805365 5.409994 2.566733 5.213228 47 H 3.538579 4.577032 6.401578 3.903019 5.931652 48 H 4.648404 3.725028 4.678872 3.271172 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849086 6.687455 0.000000 9 N 9.805646 12.011520 7.606902 0.000000 10 C 1.318912 1.355953 6.150972 10.861356 0.000000 11 C 2.201430 1.318531 5.760404 11.720731 2.082834 12 C 2.440057 3.587216 3.289161 9.910665 3.467767 13 C 3.199088 4.419367 2.954256 9.961471 4.224328 14 C 4.643882 5.818385 2.463368 10.008402 5.715317 15 C 5.691610 6.888962 3.133183 10.287395 6.727064 16 C 4.971010 6.463241 1.301480 8.865701 6.188432 17 C 6.461721 8.097018 2.300805 7.744424 7.714491 18 C 5.739139 7.616696 1.376340 6.843816 7.043542 19 C 8.880904 11.094817 6.465148 1.159381 9.991043 20 C 6.218553 8.288057 2.455724 5.377841 7.513906 21 C 7.225879 9.252744 3.729502 4.819497 8.479106 22 C 7.968851 10.078030 4.867717 3.501293 9.177897 23 C 7.828989 10.035711 5.070849 2.586439 9.009746 24 C 6.910330 9.155419 4.228682 3.501697 8.107744 25 C 6.046758 8.245216 2.849258 4.820761 7.315554 26 C 3.623621 4.165873 4.410382 11.311542 4.260295 27 C 4.003159 4.542507 5.168119 11.526008 4.471489 28 C 4.966071 4.962066 6.510770 12.850481 5.126960 29 C 5.553786 5.069209 7.179011 13.910116 5.576086 30 C 5.283349 4.724768 6.658582 13.741117 5.402157 31 C 4.369167 4.260281 5.336466 12.503961 4.764657 32 H 2.094474 2.144663 6.881630 10.889319 1.077422 33 H 3.224400 2.146904 6.089153 12.468744 3.140440 34 H 3.495037 5.414597 1.963203 8.144249 4.741834 35 H 5.064013 5.867502 3.314919 10.914582 6.006627 36 H 7.349139 8.954190 3.340512 7.705569 8.580373 37 H 7.620794 9.509335 4.075696 5.620148 8.854012 38 H 8.837850 10.897255 5.825663 3.482906 10.014704 39 H 7.089049 9.347699 4.861877 3.484182 8.221040 40 H 5.505719 7.691284 2.492031 5.632210 6.768739 41 H 3.955923 4.916816 4.920312 10.751150 4.542632 42 H 6.465242 5.755112 8.247496 14.918041 6.342059 43 H 6.038588 5.194212 7.413561 14.630740 6.060904 44 H 3.283480 3.900037 3.763855 10.634502 4.106971 45 H 2.617358 4.195219 2.695285 8.931443 3.813700 46 H 5.622706 7.073831 2.924807 9.531983 6.710781 47 H 6.652380 7.841615 3.442803 10.485833 7.718586 48 H 5.881083 6.795665 4.132934 11.228236 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438649 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549942 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054481 4.644399 4.772416 3.903910 4.683087 18 C 6.703018 4.263464 4.238714 3.656582 4.326138 19 C 10.730442 8.836436 8.881916 8.881635 9.192093 20 C 7.544262 5.242706 5.250236 4.912800 5.438260 21 C 8.530569 6.309412 6.508920 6.131032 6.725371 22 C 9.484764 7.380779 7.568028 7.321330 7.829558 23 C 9.563908 7.548923 7.585639 7.508453 7.869279 24 C 8.698743 6.687544 6.542282 6.558380 6.808777 25 C 7.652967 5.487355 5.288075 5.200206 5.508584 26 C 3.288773 2.527656 1.516856 2.516161 3.004353 27 C 4.020724 3.635619 2.525752 3.555134 3.568254 28 C 4.601403 4.770871 3.793463 4.696251 4.572376 29 C 4.613949 5.106094 4.334196 5.072473 5.081260 30 C 3.982185 4.384114 3.832061 4.406651 4.702472 31 C 3.266579 3.082083 2.546941 3.133901 3.707955 32 H 3.122998 4.453789 5.119505 6.636151 7.564203 33 H 1.077247 2.824506 3.701115 4.708872 5.897297 34 H 4.702437 2.635691 1.919558 2.480670 3.010672 35 H 4.635097 2.753794 2.157522 1.089632 2.153933 36 H 7.919300 5.584670 5.822182 4.936931 5.688749 37 H 8.706239 6.488290 6.815126 6.306690 7.009523 38 H 10.310786 8.253305 8.534857 8.253692 8.805581 39 H 9.002550 7.132217 6.871185 7.025578 7.144445 40 H 7.110928 4.981128 4.553599 4.566512 4.736988 41 H 4.528516 3.894213 2.722211 3.780570 3.654788 42 H 5.437334 6.153094 5.413544 6.115783 6.037550 43 H 4.438200 5.042317 4.676273 5.095198 5.453680 44 H 2.639867 1.086321 2.183123 2.664026 4.134658 45 H 3.272777 1.087361 2.157212 2.846148 4.212735 46 H 6.182655 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686300 3.498573 2.163571 1.088366 48 H 5.818004 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598284 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964651 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192044 5.723101 10.259297 6.735351 27 C 4.828302 7.188266 6.530936 10.535842 7.363986 28 C 6.071710 8.467163 7.875493 11.878822 8.740171 29 C 6.522820 8.911505 8.508112 12.900157 9.518453 30 C 5.828942 8.134681 7.910538 12.683255 9.047374 31 C 4.499867 6.781641 6.560179 11.427224 7.714896 32 H 7.058344 8.499309 7.730596 10.101915 8.036064 33 H 5.474578 7.183830 7.018318 11.441259 8.011381 34 H 2.471882 4.215836 3.205203 7.089147 3.804143 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718737 2.721930 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667712 3.397195 40 H 3.756133 4.032372 2.676902 4.580455 2.144324 41 H 4.848314 7.103291 6.269610 9.803097 6.921675 42 H 7.580028 9.971267 9.580131 13.922531 10.586925 43 H 6.474263 8.683999 8.601409 13.555845 9.809056 44 H 3.044841 4.662686 4.599783 9.536084 5.744271 45 H 2.631267 3.929360 3.454792 7.854778 4.314315 46 H 2.745178 4.782778 4.140795 8.473193 5.014644 47 H 2.699150 4.526655 4.395807 9.381788 5.560729 48 H 3.427842 5.713708 5.375099 10.150643 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015672 9.054211 9.000454 7.886276 6.675577 27 C 8.707188 9.619732 9.370678 8.140696 7.048274 28 C 10.084162 11.001235 10.734289 9.485973 8.414384 29 C 10.820549 11.834395 11.695285 10.506547 9.357651 30 C 10.279455 11.387149 11.408393 10.317635 9.086632 31 C 8.923401 10.050460 10.127078 9.085938 7.826832 32 H 8.961932 9.525559 9.241048 8.344318 7.703705 33 H 8.978496 10.028913 10.215442 9.381271 8.253496 34 H 5.150183 6.028433 5.845085 4.704534 3.519384 35 H 6.802331 8.064113 8.377915 7.511607 6.139756 36 H 2.910035 4.235252 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287230 9.088089 8.706862 7.420460 6.425484 42 H 11.895130 12.900322 12.735460 11.527315 10.398113 43 H 10.990086 12.148001 12.254047 11.213273 9.952430 44 H 6.707673 7.877611 8.207153 7.446410 6.198553 45 H 5.309631 6.355460 6.568351 5.797416 4.631587 46 H 6.363192 7.338797 7.212705 6.061493 4.841799 47 H 6.749452 7.894704 8.044352 7.084329 5.783783 48 H 7.780924 8.868494 8.852813 7.736627 6.467081 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140977 5.140144 5.716584 6.264171 6.259569 33 H 3.391181 4.303486 4.732744 4.444623 3.555353 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235022 8.256936 9.529088 9.938329 9.113067 37 H 8.325896 9.154318 10.513631 11.135350 10.472031 38 H 10.034665 10.647015 12.029417 12.830497 12.335103 39 H 8.102673 8.174858 9.471868 10.586614 10.537735 40 H 5.847123 6.099545 7.447748 8.446302 8.271502 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360044 3.611980 4.716916 5.485405 5.324399 47 H 3.996064 4.611339 5.522884 5.913109 5.448199 48 H 2.664159 3.039030 3.795492 4.215036 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720957 0.000000 33 H 2.930123 4.152623 0.000000 34 H 4.416303 5.385342 5.244186 0.000000 35 H 2.803855 7.005392 4.399704 3.489748 0.000000 36 H 7.763247 9.346499 8.018292 5.252153 5.199633 37 H 9.097916 9.409847 9.050680 5.697527 6.828509 38 H 10.983882 10.346118 10.833166 7.058320 8.936545 39 H 9.378748 8.349622 9.753952 4.965071 8.038299 40 H 7.068452 7.169791 7.725688 2.692938 5.585119 41 H 3.358287 5.065747 5.002499 3.154100 4.414041 42 H 3.376724 6.948132 5.218353 6.904249 5.946839 43 H 2.129348 6.938562 3.783339 6.532513 4.530010 44 H 2.971426 5.153165 2.542295 3.533480 2.451460 45 H 4.131068 4.681263 3.705992 2.394666 3.255356 46 H 4.353230 7.438346 6.390427 2.554051 3.054014 47 H 4.500981 8.580173 6.691431 3.838811 2.508830 48 H 3.199624 7.596620 5.773571 3.653528 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264143 0.000000 38 H 4.686518 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768314 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845179 10.139075 7.350627 5.424782 42 H 10.993526 12.213369 13.901194 11.568685 9.467832 43 H 9.609600 11.098058 13.062258 11.487150 9.183556 44 H 5.522794 6.718532 8.684817 7.984387 5.778420 45 H 4.826089 5.501538 7.205780 6.319701 4.273452 46 H 5.800388 6.802814 8.359022 6.286878 3.970168 47 H 5.429812 6.937253 8.818637 7.498680 5.131816 48 H 6.718284 8.072713 9.857303 7.990341 5.624788 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478135 7.181696 6.118548 1.767180 0.000000 46 H 3.372010 6.437112 6.187962 4.651482 4.331310 47 H 4.720719 6.816597 6.074780 4.767095 4.906073 48 H 3.316137 5.104178 4.705442 4.427655 4.776656 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5970971683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572465619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000011 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000023 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2363 2167. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000009 0.000005366 0.000002038 2 9 0.000002775 0.000004144 0.000001966 3 9 -0.000002579 -0.000002195 -0.000001139 4 8 -0.000001037 -0.000001341 -0.000000626 5 7 0.000004514 -0.000001348 0.000000183 6 7 0.000004489 -0.000003574 -0.000000921 7 7 0.000007184 -0.000002977 -0.000000181 8 7 -0.000001427 0.000001224 0.000000377 9 7 -0.000003571 -0.000007226 -0.000003213 10 6 0.000005892 -0.000004426 -0.000000892 11 6 0.000006156 -0.000000676 0.000000565 12 6 0.000002913 0.000000511 0.000000610 13 6 0.000000362 0.000000745 0.000000437 14 6 -0.000001101 0.000003030 0.000000960 15 6 -0.000003859 0.000003249 0.000000724 16 6 -0.000000761 0.000002988 0.000001075 17 6 -0.000000225 0.000003807 0.000001430 18 6 -0.000001061 0.000001591 0.000000338 19 6 -0.000003113 -0.000005753 -0.000002548 20 6 -0.000001601 -0.000000277 -0.000000351 21 6 -0.000000898 -0.000000146 -0.000000177 22 6 -0.000001393 -0.000001883 -0.000000886 23 6 -0.000002643 -0.000003876 -0.000001837 24 6 -0.000003353 -0.000004075 -0.000002007 25 6 -0.000002831 -0.000002257 -0.000001223 26 6 0.000000181 0.000000861 0.000000417 27 6 -0.000001071 -0.000000783 -0.000000541 28 6 -0.000001270 -0.000000575 -0.000000433 29 6 0.000000024 0.000001044 0.000000449 30 6 0.000001455 0.000002671 0.000001114 31 6 0.000001366 0.000002632 0.000001129 32 1 0.000006266 -0.000006387 -0.000001595 33 1 0.000006515 0.000000871 0.000001194 34 1 -0.000001243 -0.000001082 -0.000000583 35 1 -0.000000104 0.000004634 0.000001716 36 1 0.000000070 0.000004573 0.000001733 37 1 0.000000080 0.000001398 0.000000547 38 1 -0.000000836 -0.000001755 -0.000000772 39 1 -0.000004275 -0.000005631 -0.000002695 40 1 -0.000003382 -0.000002439 -0.000001356 41 1 -0.000002145 -0.000002118 -0.000001060 42 1 -0.000000098 0.000001116 0.000000448 43 1 0.000002371 0.000004063 0.000001865 44 1 0.000003865 0.000002212 0.000001325 45 1 0.000002989 0.000000103 0.000000435 46 1 -0.000004814 0.000001724 0.000000016 47 1 -0.000004758 0.000004842 0.000001202 48 1 -0.000004010 0.000003400 0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007226 RMS 0.000002681 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 0.000000033 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= -9.09D-13 DEPred=-1.76D-11 R= 5.16D-02 Trust test= 5.16D-02 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.97031771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42597 0.57403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 -0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 -0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 -0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 0.00000 -0.00000 2.61243 R46 2.03736 0.00000 -0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 -0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 -0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 -0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 -0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 -0.00000 0.00000 -0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 -0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 0.00000 2.13889 A14 2.21683 0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 0.00000 1.97149 A16 1.87822 0.00000 -0.00000 0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 -0.00000 0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 -0.00000 0.00000 1.89598 A20 1.89853 -0.00000 -0.00000 0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 -0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 0.00000 0.00000 -0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 0.00000 -0.00000 0.00000 -0.00000 1.91612 A31 1.91171 0.00000 -0.00000 0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 -0.00000 0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 0.00000 0.00000 -0.00000 0.00000 1.92631 A35 1.92871 -0.00000 -0.00000 0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 -0.00000 0.00000 -0.00000 1.89417 A39 1.98582 0.00000 -0.00000 0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 -0.00000 0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 -0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 -0.00000 0.00000 1.92941 A43 2.10537 -0.00000 -0.00000 0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 -0.00000 0.00000 2.24828 A45 1.98931 0.00000 -0.00000 0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 -0.00000 0.00000 2.08560 A47 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 -0.00000 0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A50 2.07557 0.00000 -0.00000 0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 -0.00000 0.00000 2.09863 A53 2.07612 -0.00000 -0.00000 0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 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2.07457 -0.00000 -0.00000 0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 -0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 0.00000 2.09980 A77 2.12069 -0.00000 -0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 -0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 -0.00000 -0.00000 0.00000 -0.00000 3.13298 D3 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 -0.00000 -0.00000 0.00000 -0.00000 -3.12076 D5 1.24164 -0.00000 -0.00001 0.00000 -0.00001 1.24163 D6 -0.85335 -0.00000 -0.00001 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0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 -0.00000 -3.13688 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 0.000020 0.000004 NO Predicted change in Energy=-2.183774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902444 8.102868 6.706420 2 9 0 -1.699273 11.030196 3.033321 3 9 0 2.320435 9.171560 -0.074988 4 8 0 1.177585 8.315600 4.491142 5 7 0 1.079837 11.286285 4.981158 6 7 0 2.365006 11.070278 5.328364 7 7 0 2.159982 13.023990 4.212443 8 7 0 -0.480229 7.326219 6.511741 9 7 0 3.576365 4.014604 12.029188 10 6 0 2.968598 12.139599 4.846953 11 6 0 0.978608 12.447412 4.314610 12 6 0 0.046889 10.313640 5.240530 13 6 0 0.063549 9.133603 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261721 7.089068 3.486857 16 6 0 -1.427504 7.895019 5.824001 17 6 0 -2.170446 7.374837 8.072031 18 6 0 -0.877060 7.027927 7.795430 19 6 0 2.820369 4.524955 11.313524 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208788 6.272133 10.078870 22 6 0 0.686814 5.661129 10.934427 23 6 0 1.889664 5.153232 10.432869 24 6 0 2.180758 5.263834 9.070542 25 6 0 1.275255 5.874575 8.223253 26 6 0 0.192238 9.629926 2.811446 27 6 0 1.221021 9.172602 1.994430 28 6 0 1.316976 9.629086 0.693063 29 6 0 0.422669 10.534040 0.153057 30 6 0 -0.605851 11.000355 0.960017 31 6 0 -0.699048 10.542222 2.258827 32 1 0 4.029072 12.289097 4.964785 33 1 0 0.039473 12.822862 3.943768 34 1 0 0.993771 7.855466 5.327938 35 1 0 -2.085063 8.974373 4.124948 36 1 0 -2.727324 7.232078 8.981705 37 1 0 -1.126501 6.675037 10.482835 38 1 0 0.465386 5.580103 11.988532 39 1 0 3.109679 4.870390 8.684139 40 1 0 1.494085 5.955008 7.169072 41 1 0 1.937965 8.466337 2.381126 42 1 0 0.532956 10.865643 -0.868445 43 1 0 -1.330827 11.713258 0.596404 44 1 0 -0.907591 10.831379 5.208793 45 1 0 0.198777 9.920680 6.242960 46 1 0 -0.410922 6.452186 3.721432 47 1 0 -2.176945 6.517093 3.627396 48 1 0 -1.196980 7.386885 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848559 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647509 4.215518 4.784174 0.000000 5 N 5.382307 3.403396 5.619231 3.012415 0.000000 6 N 6.200854 4.667676 5.727419 3.114348 1.348655 7 N 7.487691 4.501044 5.766197 4.817854 2.185693 8 N 2.551119 5.225411 7.391481 2.794644 4.523120 9 N 9.328490 12.568871 13.216756 9.004157 10.429992 10 C 7.363556 5.129236 5.784019 4.237606 2.076915 11 C 6.297490 3.289567 5.639173 4.140366 1.342665 12 C 3.966726 2.904188 5.893054 2.414999 1.442322 13 C 3.993446 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753045 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300910 17 C 1.711941 6.242776 9.474710 4.991704 5.951240 18 C 2.538429 6.274701 8.761427 4.098534 5.466552 19 C 8.171747 11.458930 12.310120 7.975751 9.425704 20 C 3.975516 7.546836 9.489563 4.772257 6.241996 21 C 4.688368 8.631366 10.858383 6.109050 7.265600 22 C 6.059777 9.846206 11.670435 6.985914 8.199894 23 C 6.749153 10.108041 11.258223 6.768437 8.245684 24 C 6.283958 9.206173 9.946384 5.593794 7.362405 25 C 4.971845 7.897066 8.990179 4.460582 6.311575 26 C 5.203824 2.363852 3.615359 2.349413 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661711 28 C 7.502886 4.066654 1.343935 4.021204 4.603293 29 C 7.740384 3.611749 2.347312 4.930554 4.930345 30 C 6.833075 2.344152 3.602620 4.780941 4.369539 31 C 5.530505 1.355880 4.054957 3.669173 3.336037 32 H 8.282735 6.174894 6.167478 4.913654 3.115106 33 H 6.210110 2.658158 5.889413 4.680847 2.125935 34 H 4.140279 4.753595 5.716970 0.972490 3.449375 35 H 2.844579 2.359426 6.089889 3.348575 4.011810 36 H 2.442512 7.132030 10.548229 6.048759 6.850945 37 H 4.410667 8.648164 11.383392 6.625756 7.509993 38 H 6.753319 10.704442 12.722747 8.012554 9.057668 39 H 7.106750 9.643701 9.790060 5.760527 7.680888 40 H 4.914958 7.284196 7.969031 3.583835 5.777637 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498189 2.587387 5.970213 5.890150 43 H 7.268919 2.557516 4.499190 5.745015 5.021919 44 H 3.696904 2.323568 6.410420 3.345464 2.051494 45 H 3.624473 3.890424 6.706644 2.569672 2.057496 46 H 4.224049 4.805363 5.410000 2.566733 5.213231 47 H 3.538562 4.577029 6.401583 3.903018 5.931652 48 H 4.648394 3.725027 4.678876 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849095 6.687457 0.000000 9 N 9.805661 12.011523 7.606903 0.000000 10 C 1.318912 1.355953 6.150980 10.861374 0.000000 11 C 2.201430 1.318532 5.760400 11.720721 2.082834 12 C 2.440058 3.587216 3.289151 9.910648 3.467768 13 C 3.199077 4.419372 2.954253 9.961467 4.224324 14 C 4.643878 5.818384 2.463369 10.008404 5.715314 15 C 5.691602 6.888964 3.133191 10.287411 6.727060 16 C 4.971022 6.463244 1.301480 8.865702 6.188441 17 C 6.461758 8.097034 2.300805 7.744424 7.714523 18 C 5.739165 7.616705 1.376340 6.843816 7.043565 19 C 8.880920 11.094821 6.465149 1.159381 9.991062 20 C 6.218576 8.288064 2.455724 5.377842 7.513928 21 C 7.225920 9.252762 3.729503 4.819497 8.479145 22 C 7.968888 10.078046 4.867717 3.501293 9.177933 23 C 7.829007 10.035716 5.070849 2.586439 9.009766 24 C 6.910329 9.155413 4.228682 3.501697 8.107747 25 C 6.046758 8.245209 2.849258 4.820761 7.315555 26 C 3.623590 4.165871 4.410381 11.311540 4.260273 27 C 4.003122 4.542512 5.168121 11.526012 4.471463 28 C 4.966026 4.962064 6.510772 12.850486 5.126923 29 C 5.553740 5.069194 7.179011 13.910117 5.576042 30 C 5.283307 4.724744 6.658580 13.741113 5.402114 31 C 4.369133 4.260263 5.336462 12.503956 4.764624 32 H 2.094474 2.144663 6.881643 10.889351 1.077422 33 H 3.224400 2.146904 6.089142 12.468722 3.140440 34 H 3.495040 5.414612 1.963203 8.144248 4.741845 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349184 8.954209 3.340512 7.705568 8.580412 37 H 7.620849 9.509363 4.075696 5.620147 8.854064 38 H 8.837897 10.897278 5.825663 3.482906 10.014750 39 H 7.089032 9.347683 4.861877 3.484182 8.221028 40 H 5.505697 7.691267 2.492031 5.632210 6.768722 41 H 3.955892 4.916830 4.920316 10.751158 4.542617 42 H 6.465193 5.755094 8.247496 14.918043 6.342010 43 H 6.038547 5.194181 7.413557 14.630734 6.060858 44 H 3.283483 3.900034 3.763836 10.634476 4.106971 45 H 2.617367 4.195219 2.695277 8.931421 3.813706 46 H 5.622702 7.073842 2.924818 9.532003 6.710784 47 H 6.652375 7.841615 3.442814 10.485854 7.718582 48 H 5.881066 6.795665 4.132941 11.228251 6.762006 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054485 4.644409 4.772420 3.903910 4.683082 18 C 6.703017 4.263463 4.238715 3.656582 4.326141 19 C 10.730433 8.836420 8.881912 8.881637 9.192107 20 C 7.544258 5.242698 5.250234 4.912801 5.438268 21 C 8.530573 6.309413 6.508923 6.131034 6.725376 22 C 9.484764 7.380775 7.568030 7.321332 7.829565 23 C 9.563899 7.548909 7.585636 7.508455 7.869292 24 C 8.698727 6.687521 6.542273 6.558382 6.808794 25 C 7.652952 5.487333 5.288066 5.200208 5.508601 26 C 3.288785 2.527655 1.516856 2.516161 3.004353 27 C 4.020743 3.635617 2.525752 3.555135 3.568257 28 C 4.601420 4.770869 3.793463 4.696252 4.572380 29 C 4.613956 5.106091 4.334196 5.072474 5.081263 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564196 33 H 1.077247 2.824507 3.701133 4.708876 5.897310 34 H 4.702450 2.635687 1.919557 2.480673 3.010678 35 H 4.635089 2.753793 2.157521 1.089632 2.153933 36 H 7.919306 5.584682 5.822188 4.936930 5.688743 37 H 8.706250 6.488301 6.815134 6.306691 7.009523 38 H 10.310791 8.253305 8.534860 8.253693 8.805586 39 H 9.002527 7.132187 6.871172 7.025580 7.144466 40 H 7.110906 4.981097 4.553584 4.566514 4.737009 41 H 4.528541 3.894212 2.722211 3.780572 3.654792 42 H 5.437339 6.153092 5.413544 6.115784 6.037553 43 H 4.438190 5.042314 4.676272 5.095197 5.453681 44 H 2.639862 1.086321 2.183123 2.664020 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182668 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192047 5.723102 10.259295 6.735350 27 C 4.828303 7.188270 6.530939 10.535845 7.363989 28 C 6.071712 8.467167 7.875496 11.878827 8.740175 29 C 6.522820 8.911507 8.508114 12.900159 9.518454 30 C 5.828942 8.134683 7.910538 12.683252 9.047372 31 C 4.499867 6.781642 6.560178 11.427218 7.714893 32 H 7.058356 8.499350 7.730627 10.101947 8.036097 33 H 5.474572 7.183820 7.018305 11.441238 8.011365 34 H 2.471885 4.215842 3.205206 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667713 3.397195 40 H 3.756134 4.032374 2.676902 4.580454 2.144324 41 H 4.848317 7.103296 6.269615 9.803104 6.921680 42 H 7.580029 9.971269 9.580132 13.922533 10.586926 43 H 6.474262 8.683999 8.601407 13.555839 9.809053 44 H 3.044832 4.662683 4.599769 9.536058 5.744252 45 H 2.631277 3.929380 3.454795 7.854757 4.314307 46 H 2.745178 4.782774 4.140800 8.473212 5.014655 47 H 2.699151 4.526648 4.395811 9.381808 5.560740 48 H 3.427843 5.713704 5.375102 10.150657 6.475180 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015675 9.054213 9.000452 7.886271 6.675571 27 C 8.707195 9.619738 9.370681 8.140696 7.048273 28 C 10.084169 11.001242 10.734294 9.485974 8.414384 29 C 10.820553 11.834398 11.695286 10.506546 9.357649 30 C 10.279456 11.387149 11.408390 10.317630 9.086626 31 C 8.923401 10.050459 10.127073 9.085930 7.826824 32 H 8.961985 9.525611 9.241081 8.344329 7.703714 33 H 8.978483 10.028897 10.215422 9.381248 8.253475 34 H 5.150189 6.028438 5.845085 4.704528 3.519377 35 H 6.802330 8.064112 8.377914 7.511607 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287240 9.088098 8.706869 7.420463 6.425486 42 H 11.895134 12.900326 12.735462 11.527315 10.398112 43 H 10.990085 12.147998 12.254042 11.213266 9.952423 44 H 6.707660 7.877595 8.207129 7.446380 6.198524 45 H 5.309634 6.355456 6.568333 5.797386 4.631559 46 H 6.363199 7.338808 7.212723 6.061516 4.841820 47 H 6.749456 7.894713 8.044370 7.084354 5.783806 48 H 7.780929 8.868501 8.852826 7.736644 6.467096 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140948 5.140106 5.716531 6.264111 6.259515 33 H 3.391213 4.303530 4.732790 4.444664 3.555383 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235027 8.256940 9.529092 9.938332 9.113069 37 H 8.325903 9.154327 10.513640 11.135356 10.472035 38 H 10.034669 10.647023 12.029426 12.830503 12.335105 39 H 8.102664 8.174855 9.471867 10.586610 10.537727 40 H 5.847113 6.099540 7.447745 8.446297 8.271494 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175522 5.236265 4.262827 45 H 3.443815 4.433351 5.668929 6.124807 5.451844 46 H 3.360046 3.611984 4.716920 5.485408 5.324401 47 H 3.996065 4.611342 5.522888 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215039 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720917 0.000000 33 H 2.930147 4.152623 0.000000 34 H 4.416303 5.385352 5.244200 0.000000 35 H 2.803854 7.005381 4.399698 3.489750 0.000000 36 H 7.763249 9.346548 8.018281 5.252159 5.199632 37 H 9.097920 9.409914 9.050671 5.697538 6.828508 38 H 10.983883 10.346182 10.833152 7.058327 8.936544 39 H 9.378737 8.349616 9.753926 4.965061 8.038298 40 H 7.068442 7.169778 7.725665 2.692922 5.585119 41 H 3.358287 5.065720 5.002542 3.154103 4.414042 42 H 3.376724 6.948066 5.218393 6.904250 5.946839 43 H 2.129348 6.938505 3.783357 6.532513 4.530009 44 H 2.971431 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705984 2.394659 3.255364 46 H 4.353231 7.438346 6.390446 2.554059 3.054014 47 H 4.500980 8.580167 6.691436 3.838817 2.508829 48 H 3.199625 7.596602 5.773590 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264138 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768316 4.285667 4.942264 2.466165 0.000000 41 H 8.176549 8.845191 10.139087 7.350627 5.424779 42 H 10.993528 12.213375 13.901200 11.568682 9.467828 43 H 9.609602 11.098060 13.062257 11.487140 9.183547 44 H 5.522795 6.718529 8.684805 7.984352 5.778385 45 H 4.826113 5.501555 7.205782 6.319662 4.273413 46 H 5.800382 6.802816 8.359031 6.286905 3.970196 47 H 5.429801 6.937249 8.818642 7.498711 5.131848 48 H 6.718278 8.072714 9.857309 7.990362 5.624808 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372015 6.437116 6.187964 4.651479 4.331314 47 H 4.720722 6.816600 6.074781 4.767089 4.906080 48 H 3.316140 5.104181 4.705443 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973105616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574599472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000013 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3099. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3532 1026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3099. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000141 0.000005401 0.000002052 2 9 0.000002836 0.000004128 0.000001897 3 9 -0.000002499 -0.000002229 -0.000001209 4 8 -0.000001039 -0.000001257 -0.000000586 5 7 0.000004480 -0.000001200 0.000000129 6 7 0.000004281 -0.000003479 -0.000000638 7 7 0.000007132 -0.000002878 -0.000000079 8 7 -0.000001422 0.000001188 0.000000202 9 7 -0.000003556 -0.000007239 -0.000003197 10 6 0.000006019 -0.000004486 -0.000001067 11 6 0.000006137 -0.000001017 0.000000471 12 6 0.000003075 0.000000590 0.000000611 13 6 0.000000219 0.000000836 0.000000243 14 6 -0.000001059 0.000003048 0.000001015 15 6 -0.000003845 0.000003268 0.000000724 16 6 -0.000000908 0.000003054 0.000000967 17 6 -0.000000278 0.000003802 0.000001408 18 6 -0.000001101 0.000001574 0.000000557 19 6 -0.000003115 -0.000005748 -0.000002563 20 6 -0.000001605 -0.000000284 -0.000000311 21 6 -0.000000875 -0.000000111 -0.000000167 22 6 -0.000001430 -0.000001876 -0.000000889 23 6 -0.000002641 -0.000003888 -0.000001802 24 6 -0.000003317 -0.000004095 -0.000002024 25 6 -0.000002844 -0.000002293 -0.000001248 26 6 0.000000149 0.000000905 0.000000285 27 6 -0.000001258 -0.000000721 -0.000000339 28 6 -0.000001217 -0.000000630 -0.000000391 29 6 -0.000000014 0.000001101 0.000000386 30 6 0.000001303 0.000002698 0.000001301 31 6 0.000001517 0.000002468 0.000001183 32 1 0.000006299 -0.000006393 -0.000001571 33 1 0.000006564 0.000000875 0.000001182 34 1 -0.000001250 -0.000001144 -0.000000586 35 1 -0.000000066 0.000004540 0.000001729 36 1 0.000000076 0.000004574 0.000001737 37 1 0.000000098 0.000001412 0.000000542 38 1 -0.000000827 -0.000001739 -0.000000773 39 1 -0.000004280 -0.000005643 -0.000002695 40 1 -0.000003383 -0.000002441 -0.000001375 41 1 -0.000002142 -0.000002108 -0.000001090 42 1 -0.000000085 0.000001123 0.000000387 43 1 0.000002375 0.000004063 0.000001832 44 1 0.000003945 0.000002226 0.000001370 45 1 0.000002974 0.000000072 0.000000398 46 1 -0.000004806 0.000001714 0.000000012 47 1 -0.000004749 0.000004846 0.000001207 48 1 -0.000004011 0.000003391 0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007239 RMS 0.000002681 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 0.000000028 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= -1.73D-11 DEPred=-2.18D-11 R= 7.91D-01 Trust test= 7.91D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.26032395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.421242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102890 6.706429 2 9 0 -1.699286 11.030186 3.033305 3 9 0 2.320446 9.171560 -0.074979 4 8 0 1.177587 8.315618 4.491152 5 7 0 1.079824 11.286296 4.981163 6 7 0 2.364985 11.070300 5.328408 7 7 0 2.159985 13.023990 4.212446 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576363 4.014574 12.029169 10 6 0 2.968587 12.139614 4.846993 11 6 0 0.978610 12.447410 4.314591 12 6 0 0.046873 10.313653 5.240526 13 6 0 0.063545 9.133611 4.239017 14 6 0 -1.257825 8.318817 4.395546 15 6 0 -1.261709 7.089064 3.486863 16 6 0 -1.427503 7.895023 5.824003 17 6 0 -2.170437 7.374858 8.072039 18 6 0 -0.877056 7.027934 7.795432 19 6 0 2.820369 4.524932 11.313509 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208770 6.272153 10.078873 22 6 0 0.686830 5.661142 10.934426 23 6 0 1.889665 5.153218 10.432858 24 6 0 2.180745 5.263800 9.070527 25 6 0 1.275243 5.874549 8.223242 26 6 0 0.192236 9.629928 2.811445 27 6 0 1.221025 9.172607 1.994436 28 6 0 1.316981 9.629083 0.693066 29 6 0 0.422669 10.534028 0.153051 30 6 0 -0.605857 11.000340 0.960006 31 6 0 -0.699054 10.542214 2.258818 32 1 0 4.029056 12.289117 4.964851 33 1 0 0.039484 12.822849 3.943717 34 1 0 0.993770 7.855480 5.327945 35 1 0 -2.085065 8.974367 4.124944 36 1 0 -2.727311 7.232107 8.981716 37 1 0 -1.126471 6.675080 10.482845 38 1 0 0.465413 5.580131 11.988534 39 1 0 3.109654 4.870335 8.684117 40 1 0 1.494062 5.954967 7.169057 41 1 0 1.937973 8.466349 2.381138 42 1 0 0.532957 10.865625 -0.868452 43 1 0 -1.330837 11.713235 0.596385 44 1 0 -0.907607 10.831391 5.208776 45 1 0 0.198750 9.920696 6.242959 46 1 0 -0.410905 6.452190 3.721441 47 1 0 -2.176929 6.517084 3.627402 48 1 0 -1.196967 7.386877 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382287 3.403410 5.619237 3.012407 0.000000 6 N 6.200821 4.667697 5.727459 3.114351 1.348655 7 N 7.487675 4.501066 5.766192 4.817837 2.185693 8 N 2.551119 5.225417 7.391476 2.794644 4.523124 9 N 9.328490 12.568884 13.216740 9.004155 10.430006 10 C 7.363528 5.129262 5.784050 4.237599 2.076915 11 C 6.297480 3.289581 5.639152 4.140346 1.342665 12 C 3.966707 2.904189 5.893055 2.414998 1.442322 13 C 3.993438 2.856275 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789368 2.437289 3.822759 15 C 3.753056 3.991194 5.464003 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300907 17 C 1.711941 6.242775 9.474706 4.991697 5.951223 18 C 2.538429 6.274706 8.761422 4.098530 5.466547 19 C 8.171747 11.458943 12.310106 7.975749 9.425716 20 C 3.975516 7.546843 9.489554 4.772253 6.241997 21 C 4.688369 8.631369 10.858370 6.109038 7.265586 22 C 6.059778 9.846212 11.670421 6.985904 8.199886 23 C 6.749153 10.108052 11.258210 6.768434 8.245694 24 C 6.283957 9.206188 9.946375 5.593800 7.362430 25 C 4.971843 7.897080 8.990173 4.460589 6.311598 26 C 5.203819 2.363852 3.615359 2.349413 2.870373 27 C 6.352173 3.613594 2.343332 2.640059 3.661716 28 C 7.502885 4.066654 1.343935 4.021204 4.603301 29 C 7.740382 3.611749 2.347312 4.930554 4.930358 30 C 6.833072 2.344152 3.602621 4.780941 4.369554 31 C 5.530501 1.355880 4.054957 3.669173 3.336051 32 H 8.282703 6.174923 6.167527 4.913650 3.115106 33 H 6.210111 2.658159 5.889365 4.680823 2.125935 34 H 4.140271 4.753596 5.716968 0.972490 3.449371 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132029 10.548225 6.048751 6.850924 37 H 4.410670 8.648162 11.383377 6.625739 7.509963 38 H 6.753321 10.704445 12.722730 8.012541 9.057652 39 H 7.106749 9.643720 9.790053 5.760539 7.680926 40 H 4.914955 7.284213 7.969030 3.583853 5.777676 41 H 6.501522 4.497581 2.583818 2.247903 3.930478 42 H 8.764328 4.498188 2.587387 5.970213 5.890164 43 H 7.268917 2.557516 4.499190 5.745015 5.021936 44 H 3.696894 2.323564 6.410416 3.345464 2.051494 45 H 3.624441 3.890422 6.706649 2.569674 2.057494 46 H 4.224060 4.805362 5.409996 2.566735 5.213229 47 H 3.538580 4.577028 6.401581 3.903020 5.931652 48 H 4.648404 3.725024 4.678875 3.271174 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849089 6.687458 0.000000 9 N 9.805657 12.011531 7.606902 0.000000 10 C 1.318912 1.355953 6.150975 10.861368 0.000000 11 C 2.201429 1.318532 5.760406 11.720740 2.082834 12 C 2.440057 3.587216 3.289162 9.910669 3.467768 13 C 3.199087 4.419368 2.954256 9.961471 4.224328 14 C 4.643882 5.818385 2.463368 10.008401 5.715317 15 C 5.691610 6.888962 3.133182 10.287392 6.727065 16 C 4.971012 6.463241 1.301480 8.865701 6.188433 17 C 6.461722 8.097018 2.300805 7.744424 7.714492 18 C 5.739142 7.616698 1.376340 6.843815 7.043545 19 C 8.880914 11.094827 6.465148 1.159381 9.991054 20 C 6.218558 8.288061 2.455724 5.377841 7.513911 21 C 7.225880 9.252744 3.729502 4.819498 8.479107 22 C 7.968854 10.078032 4.867716 3.501293 9.177900 23 C 7.828998 10.035720 5.070848 2.586439 9.009756 24 C 6.910343 9.155432 4.228681 3.501696 8.107759 25 C 6.046770 8.245227 2.849258 4.820761 7.315567 26 C 3.623618 4.165872 4.410382 11.311541 4.260293 27 C 4.003155 4.542507 5.168118 11.526005 4.471486 28 C 4.966066 4.962065 6.510769 12.850477 5.126956 29 C 5.553782 5.069207 7.179010 13.910113 5.576082 30 C 5.283345 4.724765 6.658581 13.741116 5.402153 31 C 4.369164 4.260279 5.336465 12.503961 4.764654 32 H 2.094474 2.144663 6.881634 10.889333 1.077422 33 H 3.224400 2.146904 6.089154 12.468751 3.140440 34 H 3.495039 5.414600 1.963201 8.144247 4.741837 35 H 5.064011 5.867500 3.314919 10.914582 6.006625 36 H 7.349141 8.954190 3.340512 7.705569 8.580374 37 H 7.620790 9.509330 4.075695 5.620148 8.854008 38 H 8.837851 10.897255 5.825662 3.482906 10.014704 39 H 7.089067 9.347717 4.861877 3.484181 8.221060 40 H 5.505736 7.691300 2.492031 5.632210 6.768756 41 H 3.955920 4.916815 4.920311 10.751145 4.542629 42 H 6.465237 5.755109 8.247495 14.918038 6.342054 43 H 6.038584 5.194209 7.413560 14.630740 6.060899 44 H 3.283480 3.900036 3.763855 10.634507 4.106971 45 H 2.617358 4.195219 2.695287 8.931449 3.813701 46 H 5.622708 7.073833 2.924807 9.531979 6.710784 47 H 6.652381 7.841615 3.442803 10.485830 7.718586 48 H 5.881083 6.795665 4.132933 11.228232 6.762019 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054480 4.644399 4.772415 3.903911 4.683087 18 C 6.703019 4.263465 4.238714 3.656581 4.326138 19 C 10.730450 8.836440 8.881916 8.881634 9.192090 20 C 7.544265 5.242708 5.250235 4.912800 5.438259 21 C 8.530569 6.309411 6.508918 6.131032 6.725371 22 C 9.484765 7.380779 7.568027 7.321330 7.829557 23 C 9.563914 7.548926 7.585639 7.508452 7.869277 24 C 8.698753 6.687551 6.542283 6.558379 6.808773 25 C 7.652976 5.487361 5.288077 5.200206 5.508581 26 C 3.288773 2.527655 1.516856 2.516161 3.004352 27 C 4.020724 3.635618 2.525752 3.555135 3.568256 28 C 4.601403 4.770870 3.793463 4.696252 4.572377 29 C 4.613948 5.106093 4.334196 5.072473 5.081260 30 C 3.982184 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701116 4.708871 5.897297 34 H 4.702439 2.635691 1.919558 2.480671 3.010675 35 H 4.635094 2.753792 2.157521 1.089632 2.153933 36 H 7.919299 5.584669 5.822182 4.936931 5.688749 37 H 8.706234 6.488286 6.815123 6.306689 7.009525 38 H 10.310785 8.253303 8.534854 8.253691 8.805581 39 H 9.002564 7.132226 6.871187 7.025577 7.144440 40 H 7.110941 4.981137 4.553602 4.566512 4.736983 41 H 4.528517 3.894212 2.722211 3.780572 3.654791 42 H 5.437332 6.153094 5.413544 6.115783 6.037549 43 H 4.438199 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182656 4.174695 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818003 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192044 5.723101 10.259295 6.735349 27 C 4.828302 7.188266 6.530935 10.535838 7.363984 28 C 6.071710 8.467163 7.875492 11.878819 8.740170 29 C 6.522819 8.911505 8.508112 12.900155 9.518451 30 C 5.828942 8.134681 7.910538 12.683254 9.047373 31 C 4.499867 6.781641 6.560179 11.427224 7.714895 32 H 7.058345 8.499310 7.730599 10.101928 8.036070 33 H 5.474577 7.183829 7.018318 11.441266 8.011384 34 H 2.471882 4.215834 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825318 2.718739 2.721930 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803093 6.921672 42 H 7.580028 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683999 8.601409 13.555845 9.809056 44 H 3.044840 4.662685 4.599783 9.536088 5.744273 45 H 2.631268 3.929360 3.454794 7.854783 4.314318 46 H 2.745178 4.782778 4.140795 8.473190 5.014643 47 H 2.699150 4.526657 4.395807 9.381785 5.560728 48 H 3.427842 5.713708 5.375099 10.150640 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000452 7.886276 6.675577 27 C 8.707185 9.619728 9.370675 8.140694 7.048273 28 C 10.084159 11.001232 10.734286 9.485971 8.414382 29 C 10.820546 11.834392 11.695282 10.506546 9.357650 30 C 10.279453 11.387148 11.408392 10.317635 9.086632 31 C 8.923399 10.050458 10.127077 9.085939 7.826833 32 H 8.961933 9.525563 9.241058 8.344334 7.703719 33 H 8.978496 10.028914 10.215448 9.381280 8.253504 34 H 5.150179 6.028429 5.845083 4.704534 3.519384 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910036 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088084 8.706858 7.420457 6.425482 42 H 11.895128 12.900319 12.735457 11.527313 10.398112 43 H 10.990085 12.147999 12.254047 11.213273 9.952430 44 H 6.707672 7.877611 8.207156 7.446416 6.198558 45 H 5.309630 6.355461 6.568356 5.797424 4.631595 46 H 6.363192 7.338796 7.212702 6.061489 4.841795 47 H 6.749453 7.894704 8.044349 7.084325 5.783779 48 H 7.780924 8.868493 8.852810 7.736624 6.467078 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140975 5.140140 5.716579 6.264166 6.259564 33 H 3.391182 4.303488 4.732746 4.444624 3.555354 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256936 9.529088 9.938329 9.113067 37 H 8.325892 9.154314 10.513627 11.135347 10.472028 38 H 10.034662 10.647010 12.029413 12.830494 12.335101 39 H 8.102674 8.174857 9.471866 10.586613 10.537736 40 H 5.847125 6.099546 7.447748 8.446302 8.271503 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433355 5.668932 6.124810 5.451845 46 H 3.360044 3.611981 4.716916 5.485404 5.324396 47 H 3.996064 4.611341 5.522886 5.913109 5.448197 48 H 2.664159 3.039033 3.795494 4.215035 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720954 0.000000 33 H 2.930123 4.152623 0.000000 34 H 4.416303 5.385344 5.244188 0.000000 35 H 2.803854 7.005390 4.399701 3.489749 0.000000 36 H 7.763247 9.346500 8.018291 5.252150 5.199634 37 H 9.097914 9.409842 9.050674 5.697522 6.828508 38 H 10.983880 10.346119 10.833165 7.058316 8.936545 39 H 9.378749 8.349644 9.753964 4.965073 8.038299 40 H 7.068454 7.169810 7.725699 2.692942 5.585119 41 H 3.358286 5.065744 5.002501 3.154101 4.414043 42 H 3.376724 6.948126 5.218354 6.904249 5.946839 43 H 2.129348 6.938557 3.783339 6.532513 4.530009 44 H 2.971426 5.153165 2.542295 3.533480 2.451457 45 H 4.131068 4.681263 3.705991 2.394666 3.255356 46 H 4.353228 7.438349 6.390427 2.554054 3.054014 47 H 4.500979 8.580174 6.691429 3.838813 2.508830 48 H 3.199622 7.596621 5.773570 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264145 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845174 10.139070 7.350626 5.424783 42 H 10.993526 12.213366 13.901190 11.568684 9.467832 43 H 9.609601 11.098056 13.062256 11.487151 9.183557 44 H 5.522793 6.718528 8.684816 7.984395 5.778427 45 H 4.826089 5.501533 7.205779 6.319712 4.273464 46 H 5.800388 6.802815 8.359022 6.286872 3.970162 47 H 5.429813 6.937256 8.818639 7.498674 5.131810 48 H 6.718285 8.072714 9.857303 7.990336 5.624784 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372013 6.437111 6.187960 4.651481 4.331312 47 H 4.720722 6.816597 6.074778 4.767093 4.906075 48 H 3.316141 5.104178 4.705438 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971410838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572904752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3024 764. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000047 0.000005427 0.000002055 2 9 0.000002765 0.000004170 0.000001939 3 9 -0.000002553 -0.000002205 -0.000001161 4 8 -0.000001030 -0.000001253 -0.000000651 5 7 0.000004725 -0.000001125 0.000000039 6 7 0.000004488 -0.000003601 -0.000000822 7 7 0.000007016 -0.000002967 -0.000000304 8 7 -0.000001409 0.000001209 0.000000316 9 7 -0.000003601 -0.000007208 -0.000003217 10 6 0.000005917 -0.000004569 -0.000000744 11 6 0.000006054 -0.000000706 0.000000615 12 6 0.000002956 0.000000486 0.000000597 13 6 0.000000334 0.000000650 0.000000360 14 6 -0.000001109 0.000003041 0.000001023 15 6 -0.000003832 0.000003286 0.000000748 16 6 -0.000000801 0.000002964 0.000001071 17 6 -0.000000311 0.000003773 0.000001358 18 6 -0.000001042 0.000001622 0.000000405 19 6 -0.000003092 -0.000005750 -0.000002573 20 6 -0.000001587 -0.000000289 -0.000000326 21 6 -0.000000903 -0.000000119 -0.000000161 22 6 -0.000001370 -0.000001905 -0.000000916 23 6 -0.000002644 -0.000003883 -0.000001845 24 6 -0.000003329 -0.000004085 -0.000001949 25 6 -0.000002808 -0.000002294 -0.000001238 26 6 0.000000220 0.000000847 0.000000416 27 6 -0.000001085 -0.000000782 -0.000000516 28 6 -0.000001250 -0.000000625 -0.000000339 29 6 0.000000025 0.000001071 0.000000394 30 6 0.000001410 0.000002710 0.000001108 31 6 0.000001335 0.000002638 0.000001173 32 1 0.000006314 -0.000006377 -0.000001607 33 1 0.000006557 0.000000857 0.000001205 34 1 -0.000001269 -0.000001117 -0.000000585 35 1 -0.000000125 0.000004590 0.000001710 36 1 0.000000062 0.000004582 0.000001743 37 1 0.000000079 0.000001396 0.000000548 38 1 -0.000000844 -0.000001751 -0.000000761 39 1 -0.000004287 -0.000005622 -0.000002695 40 1 -0.000003379 -0.000002432 -0.000001358 41 1 -0.000002161 -0.000002105 -0.000001090 42 1 -0.000000101 0.000001118 0.000000429 43 1 0.000002379 0.000004055 0.000001860 44 1 0.000003825 0.000002252 0.000001343 45 1 0.000002982 0.000000073 0.000000440 46 1 -0.000004797 0.000001713 0.000000021 47 1 -0.000004754 0.000004840 0.000001201 48 1 -0.000004016 0.000003404 0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007208 RMS 0.000002681 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 0.000000033 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= -4.55D-12 DEPred=-7.42D-12 R= 6.13D-01 Trust test= 6.13D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.12732245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 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-0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.463669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902447 8.102859 6.706416 2 9 0 -1.699268 11.030200 3.033327 3 9 0 2.320431 9.171561 -0.074992 4 8 0 1.177584 8.315591 4.491137 5 7 0 1.079842 11.286280 4.981156 6 7 0 2.365015 11.070268 5.328347 7 7 0 2.159982 13.023990 4.212445 8 7 0 -0.480229 7.326219 6.511741 9 7 0 3.576366 4.014618 12.029197 10 6 0 2.968603 12.139592 4.846938 11 6 0 0.978608 12.447413 4.314620 12 6 0 0.046896 10.313634 5.240531 13 6 0 0.063550 9.133599 4.239014 14 6 0 -1.257827 8.318817 4.395545 15 6 0 -1.261727 7.089069 3.486855 16 6 0 -1.427505 7.895017 5.824000 17 6 0 -2.170450 7.374829 8.072027 18 6 0 -0.877062 7.027924 7.795429 19 6 0 2.820370 4.524966 11.313530 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208794 6.272125 10.078869 22 6 0 0.686808 5.661126 10.934428 23 6 0 1.889664 5.153239 10.432873 24 6 0 2.180763 5.263848 9.070548 25 6 0 1.275260 5.874585 8.223257 26 6 0 0.192239 9.629926 2.811446 27 6 0 1.221019 9.172600 1.994428 28 6 0 1.316974 9.629087 0.693062 29 6 0 0.422669 10.534046 0.153059 30 6 0 -0.605848 11.000361 0.960022 31 6 0 -0.699045 10.542225 2.258831 32 1 0 4.029078 12.289087 4.964759 33 1 0 0.039469 12.822867 3.943791 34 1 0 0.993771 7.855459 5.327934 35 1 0 -2.085062 8.974376 4.124950 36 1 0 -2.727329 7.232067 8.981700 37 1 0 -1.126512 6.675022 10.482832 38 1 0 0.465376 5.580094 11.988532 39 1 0 3.109689 4.870413 8.684147 40 1 0 1.494094 5.955024 7.169077 41 1 0 1.937961 8.466332 2.381120 42 1 0 0.532955 10.865651 -0.868442 43 1 0 -1.330823 11.713268 0.596412 44 1 0 -0.907584 10.831373 5.208799 45 1 0 0.198787 9.920672 6.242960 46 1 0 -0.410929 6.452185 3.721427 47 1 0 -2.176952 6.517097 3.627394 48 1 0 -1.196986 7.386888 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848561 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647512 4.215518 4.784174 0.000000 5 N 5.382315 3.403391 5.619228 3.012418 0.000000 6 N 6.200866 4.667667 5.727403 3.114347 1.348655 7 N 7.487697 4.501036 5.766200 4.817862 2.185693 8 N 2.551119 5.225408 7.391483 2.794644 4.523117 9 N 9.328490 12.568865 13.216762 9.004158 10.429984 10 C 7.363566 5.129226 5.784007 4.237609 2.076915 11 C 6.297493 3.289563 5.639183 4.140374 1.342665 12 C 3.966733 2.904188 5.893053 2.415000 1.442322 13 C 3.993449 2.856275 4.868840 1.404911 2.493524 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753040 3.991196 5.464007 2.909154 5.033136 16 C 1.731274 4.206077 7.104554 2.956331 4.300912 17 C 1.711941 6.242776 9.474712 4.991707 5.951246 18 C 2.538429 6.274700 8.761430 4.098536 5.466553 19 C 8.171747 11.458925 12.310126 7.975752 9.425696 20 C 3.975516 7.546832 9.489566 4.772258 6.241994 21 C 4.688368 8.631364 10.858388 6.109054 7.265604 22 C 6.059777 9.846203 11.670441 6.985917 8.199895 23 C 6.749153 10.108036 11.258228 6.768438 8.245679 24 C 6.283959 9.206167 9.946388 5.593792 7.362394 25 C 4.971845 7.897060 8.990182 4.460579 6.311564 26 C 5.203826 2.363852 3.615359 2.349414 2.870365 27 C 6.352177 3.613595 2.343332 2.640059 3.661710 28 C 7.502887 4.066654 1.343935 4.021204 4.603290 29 C 7.740385 3.611749 2.347312 4.930554 4.930341 30 C 6.833076 2.344152 3.602621 4.780941 4.369533 31 C 5.530507 1.355880 4.054957 3.669173 3.336033 32 H 8.282748 6.174883 6.167458 4.913656 3.115106 33 H 6.210108 2.658159 5.889434 4.680858 2.125936 34 H 4.140282 4.753595 5.716971 0.972490 3.449376 35 H 2.844579 2.359426 6.089890 3.348575 4.011809 36 H 2.442511 7.132031 10.548231 6.048762 6.850952 37 H 4.410667 8.648165 11.383398 6.625762 7.510002 38 H 6.753319 10.704440 12.722753 8.012559 9.057672 39 H 7.106751 9.643693 9.790062 5.760522 7.680871 40 H 4.914959 7.284189 7.969032 3.583827 5.777620 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890145 43 H 7.268921 2.557516 4.499190 5.745015 5.021913 44 H 3.696907 2.323569 6.410421 3.345464 2.051493 45 H 3.624485 3.890425 6.706642 2.569671 2.057496 46 H 4.224044 4.805364 5.410002 2.566732 5.213233 47 H 3.538554 4.577029 6.401585 3.903018 5.931651 48 H 4.648389 3.725027 4.678878 3.271169 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849096 6.687455 0.000000 9 N 9.805660 12.011516 7.606904 0.000000 10 C 1.318912 1.355953 6.150981 10.861373 0.000000 11 C 2.201430 1.318532 5.760396 11.720711 2.082834 12 C 2.440058 3.587216 3.289146 9.910638 3.467768 13 C 3.199073 4.419375 2.954251 9.961464 4.224323 14 C 4.643876 5.818384 2.463370 10.008405 5.715312 15 C 5.691598 6.888966 3.133195 10.287419 6.727058 16 C 4.971026 6.463245 1.301480 8.865702 6.188444 17 C 6.461772 8.097039 2.300805 7.744424 7.714534 18 C 5.739173 7.616706 1.376340 6.843816 7.043571 19 C 8.880920 11.094815 6.465149 1.159381 9.991062 20 C 6.218582 8.288063 2.455724 5.377842 7.513933 21 C 7.225934 9.252767 3.729503 4.819497 8.479158 22 C 7.968899 10.078049 4.867718 3.501293 9.177944 23 C 7.829009 10.035712 5.070850 2.586439 9.009768 24 C 6.910321 9.155403 4.228682 3.501697 8.107739 25 C 6.046751 8.245201 2.849258 4.820762 7.315549 26 C 3.623580 4.165871 4.410380 11.311539 4.260265 27 C 4.003109 4.542516 5.168122 11.526015 4.471455 28 C 4.966010 4.962065 6.510773 12.850489 5.126910 29 C 5.553723 5.069190 7.179012 13.910118 5.576026 30 C 5.283292 4.724737 6.658579 13.741112 5.402098 31 C 4.369121 4.260258 5.336461 12.503953 4.764612 32 H 2.094475 2.144663 6.881647 10.889355 1.077422 33 H 3.224400 2.146904 6.089137 12.468707 3.140440 34 H 3.495040 5.414617 1.963204 8.144248 4.741848 35 H 5.064002 5.867489 3.314918 10.914581 6.006613 36 H 7.349200 8.954215 3.340512 7.705569 8.580426 37 H 7.620871 9.509374 4.075697 5.620147 8.854084 38 H 8.837913 10.897284 5.825664 3.482905 10.014765 39 H 7.089016 9.347667 4.861877 3.484182 8.221013 40 H 5.505681 7.691252 2.492031 5.632210 6.768707 41 H 3.955882 4.916837 4.920318 10.751163 4.542612 42 H 6.465176 5.755089 8.247497 14.918045 6.341993 43 H 6.038532 5.194170 7.413557 14.630731 6.060841 44 H 3.283484 3.900032 3.763827 10.634462 4.106971 45 H 2.617371 4.195218 2.695272 8.931408 3.813708 46 H 5.622700 7.073847 2.924823 9.532014 6.710784 47 H 6.652373 7.841616 3.442820 10.485865 7.718581 48 H 5.881059 6.795666 4.132944 11.228260 6.762002 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438664 1.547836 0.000000 14 C 4.696115 2.528952 1.560259 0.000000 15 C 5.866527 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054486 4.644413 4.772422 3.903910 4.683080 18 C 6.703014 4.263461 4.238715 3.656583 4.326143 19 C 10.730423 8.836411 8.881910 8.881639 9.192115 20 C 7.544253 5.242693 5.250233 4.912802 5.438273 21 C 8.530572 6.309412 6.508925 6.131034 6.725378 22 C 9.484761 7.380771 7.568030 7.321333 7.829570 23 C 9.563891 7.548900 7.585634 7.508456 7.869300 24 C 8.698714 6.687508 6.542269 6.558383 6.808804 25 C 7.652941 5.487321 5.288062 5.200209 5.508610 26 C 3.288790 2.527654 1.516856 2.516161 3.004354 27 C 4.020752 3.635617 2.525752 3.555135 3.568258 28 C 4.601428 4.770868 3.793463 4.696253 4.572381 29 C 4.613960 5.106090 4.334196 5.072474 5.081265 30 C 3.982184 4.384111 3.832061 4.406651 4.702475 31 C 3.266577 3.082080 2.546941 3.133900 3.707957 32 H 3.122998 4.453790 5.119495 6.636145 7.564193 33 H 1.077247 2.824507 3.701140 4.708878 5.897316 34 H 4.702454 2.635685 1.919556 2.480673 3.010680 35 H 4.635087 2.753794 2.157522 1.089632 2.153933 36 H 7.919307 5.584687 5.822190 4.936930 5.688740 37 H 8.706254 6.488305 6.815138 6.306692 7.009523 38 H 10.310790 8.253305 8.534862 8.253694 8.805589 39 H 9.002511 7.132171 6.871166 7.025581 7.144478 40 H 7.110891 4.981080 4.553577 4.566515 4.737021 41 H 4.528552 3.894212 2.722211 3.780573 3.654792 42 H 5.437344 6.153091 5.413544 6.115785 6.037554 43 H 4.438188 5.042314 4.676272 5.095198 5.453682 44 H 2.639860 1.086321 2.183122 2.664018 4.134652 45 H 3.272771 1.087361 2.157213 2.846156 4.212742 46 H 6.182673 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818015 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714121 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723102 10.259294 6.735350 27 C 4.828304 7.188272 6.530941 10.535848 7.363991 28 C 6.071713 8.467168 7.875498 11.878830 8.740177 29 C 6.522821 8.911508 8.508115 12.900160 9.518455 30 C 5.828942 8.134684 7.910538 12.683250 9.047372 31 C 4.499867 6.781643 6.560177 11.427216 7.714891 32 H 7.058360 8.499365 7.730637 10.101952 8.036106 33 H 5.474569 7.183815 7.018298 11.441224 8.011356 34 H 2.471886 4.215845 3.205208 7.089147 3.804146 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848318 7.103298 6.269618 9.803109 6.921684 42 H 7.580030 9.971270 9.580133 13.922535 10.586928 43 H 6.474262 8.684000 8.601407 13.555837 9.809052 44 H 3.044828 4.662682 4.599763 9.536045 5.744243 45 H 2.631280 3.929388 3.454794 7.854745 4.314301 46 H 2.745179 4.782772 4.140803 8.473223 5.014661 47 H 2.699151 4.526645 4.395814 9.381818 5.560746 48 H 3.427843 5.713702 5.375104 10.150665 6.475184 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015677 9.054215 9.000451 7.886268 6.675569 27 C 8.707198 9.619742 9.370684 8.140696 7.048274 28 C 10.084173 11.001246 10.734296 9.485975 8.414385 29 C 10.820555 11.834401 11.695287 10.506546 9.357649 30 C 10.279457 11.387149 11.408389 10.317627 9.086624 31 C 8.923401 10.050458 10.127070 9.085926 7.826821 32 H 8.962004 9.525628 9.241087 8.344325 7.703711 33 H 8.978476 10.028888 10.215410 9.381234 8.253461 34 H 5.150193 6.028441 5.845085 4.704526 3.519374 35 H 6.802330 8.064111 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287245 9.088104 8.706873 7.420465 6.425487 42 H 11.895137 12.900329 12.735463 11.527315 10.398113 43 H 10.990085 12.147997 12.254040 11.213262 9.952420 44 H 6.707654 7.877587 8.207116 7.446364 6.198509 45 H 5.309634 6.355452 6.568322 5.797370 4.631543 46 H 6.363203 7.338814 7.212732 6.061528 4.841832 47 H 6.749459 7.894717 8.044379 7.084367 5.783818 48 H 7.780931 8.868506 8.852833 7.736653 6.467104 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140937 5.140093 5.716512 6.264089 6.259495 33 H 3.391227 4.303548 4.732810 4.444682 3.555396 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235028 8.256942 9.529093 9.938333 9.113070 37 H 8.325907 9.154333 10.513645 11.135360 10.472037 38 H 10.034672 10.647028 12.029431 12.830506 12.335106 39 H 8.102660 8.174854 9.471867 10.586609 10.537723 40 H 5.847109 6.099538 7.447744 8.446296 8.271490 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196983 5.175523 5.236267 4.262829 45 H 3.443815 4.433350 5.668927 6.124806 5.451844 46 H 3.360047 3.611986 4.716922 5.485410 5.324402 47 H 3.996065 4.611343 5.522889 5.913114 5.448201 48 H 2.664160 3.039034 3.795498 4.215041 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720902 0.000000 33 H 2.930157 4.152623 0.000000 34 H 4.416303 5.385355 5.244205 0.000000 35 H 2.803854 7.005377 4.399698 3.489751 0.000000 36 H 7.763250 9.346567 8.018275 5.252162 5.199632 37 H 9.097922 9.409940 9.050667 5.697544 6.828507 38 H 10.983884 10.346204 10.833143 7.058332 8.936543 39 H 9.378732 8.349602 9.753910 4.965056 8.038298 40 H 7.068437 7.169765 7.725650 2.692914 5.585119 41 H 3.358287 5.065710 5.002560 3.154104 4.414042 42 H 3.376724 6.948041 5.218411 6.904251 5.946839 43 H 2.129348 6.938485 3.783367 6.532513 4.530010 44 H 2.971432 5.153166 2.542283 3.533470 2.451454 45 H 4.131067 4.681273 3.705981 2.394656 3.255367 46 H 4.353232 7.438345 6.390454 2.554061 3.054014 47 H 4.500981 8.580165 6.691440 3.838820 2.508829 48 H 3.199626 7.596595 5.773599 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845198 10.139094 7.350628 5.424778 42 H 10.993529 12.213379 13.901203 11.568682 9.467828 43 H 9.609602 11.098062 13.062256 11.487135 9.183543 44 H 5.522794 6.718527 8.684798 7.984334 5.778368 45 H 4.826122 5.501562 7.205781 6.319641 4.273392 46 H 5.800379 6.802817 8.359036 6.286919 3.970211 47 H 5.429797 6.937247 8.818645 7.498727 5.131864 48 H 6.718276 8.072714 9.857312 7.990373 5.624819 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245734 4.714975 0.000000 45 H 4.478129 7.181691 6.118547 1.767179 0.000000 46 H 3.372017 6.437119 6.187966 4.651477 4.331315 47 H 4.720723 6.816602 6.074782 4.767087 4.906083 48 H 3.316140 5.104184 4.705445 4.427652 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973696564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575190410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000016 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000108 0.000005392 0.000002066 2 9 0.000002813 0.000004117 0.000001950 3 9 -0.000002543 -0.000002213 -0.000001169 4 8 -0.000000969 -0.000001274 -0.000000585 5 7 0.000004295 -0.000001342 0.000000294 6 7 0.000004312 -0.000003478 -0.000000722 7 7 0.000007227 -0.000002878 -0.000000028 8 7 -0.000001400 0.000001163 0.000000240 9 7 -0.000003523 -0.000007255 -0.000003196 10 6 0.000005974 -0.000004367 -0.000001092 11 6 0.000006269 -0.000001039 0.000000315 12 6 0.000003040 0.000000635 0.000000621 13 6 0.000000189 0.000000888 0.000000330 14 6 -0.000001016 0.000003057 0.000000986 15 6 -0.000003848 0.000003240 0.000000706 16 6 -0.000000919 0.000003068 0.000001007 17 6 -0.000000224 0.000003834 0.000001446 18 6 -0.000001125 0.000001557 0.000000493 19 6 -0.000003186 -0.000005726 -0.000002574 20 6 -0.000001613 -0.000000282 -0.000000332 21 6 -0.000000866 -0.000000114 -0.000000164 22 6 -0.000001423 -0.000001869 -0.000000875 23 6 -0.000002614 -0.000003889 -0.000001790 24 6 -0.000003348 -0.000004085 -0.000002042 25 6 -0.000002845 -0.000002298 -0.000001242 26 6 0.000000136 0.000000874 0.000000315 27 6 -0.000001215 -0.000000741 -0.000000389 28 6 -0.000001232 -0.000000588 -0.000000488 29 6 0.000000002 0.000001062 0.000000440 30 6 0.000001342 0.000002678 0.000001276 31 6 0.000001500 0.000002506 0.000001112 32 1 0.000006267 -0.000006399 -0.000001562 33 1 0.000006549 0.000000892 0.000001177 34 1 -0.000001271 -0.000001138 -0.000000606 35 1 -0.000000072 0.000004558 0.000001716 36 1 0.000000080 0.000004564 0.000001731 37 1 0.000000098 0.000001419 0.000000541 38 1 -0.000000824 -0.000001739 -0.000000782 39 1 -0.000004277 -0.000005649 -0.000002695 40 1 -0.000003389 -0.000002447 -0.000001371 41 1 -0.000002133 -0.000002115 -0.000001062 42 1 -0.000000082 0.000001117 0.000000408 43 1 0.000002372 0.000004064 0.000001841 44 1 0.000003965 0.000002243 0.000001384 45 1 0.000002977 0.000000033 0.000000384 46 1 -0.000004807 0.000001721 0.000000011 47 1 -0.000004747 0.000004854 0.000001213 48 1 -0.000004002 0.000003388 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007255 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000040 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= 1.46D-11 DEPred=-1.46D-11 R=-9.94D-01 Trust test=-9.94D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.23063151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97148 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 -0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13298 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24162 0.00000 0.00000 0.00002 0.00002 1.24164 D6 -0.85336 0.00000 0.00000 0.00002 0.00002 -0.85334 D7 -2.93646 0.00000 0.00000 0.00002 0.00002 -2.93644 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 -0.00000 0.00000 -0.00000 -0.00000 -3.07208 D13 0.08193 0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34927 -0.00000 0.00000 -0.00004 -0.00004 -1.34930 D15 2.79537 -0.00000 0.00000 -0.00004 -0.00004 2.79533 D16 0.74828 -0.00000 0.00000 -0.00004 -0.00004 0.74824 D17 1.70619 -0.00000 0.00000 -0.00004 -0.00004 1.70616 D18 -0.43235 -0.00000 0.00000 -0.00004 -0.00004 -0.43239 D19 -2.47944 -0.00000 0.00000 -0.00004 -0.00004 -2.47948 D20 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D21 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D26 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D27 -3.13873 -0.00000 0.00000 -0.00001 -0.00001 -3.13873 D28 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D29 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0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.250497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902432 8.102897 6.706432 2 9 0 -1.699290 11.030182 3.033300 3 9 0 2.320450 9.171560 -0.074975 4 8 0 1.177588 8.315625 4.491156 5 7 0 1.079820 11.286300 4.981165 6 7 0 2.364977 11.070308 5.328421 7 7 0 2.159984 13.023991 4.212445 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576362 4.014562 12.029162 10 6 0 2.968582 12.139620 4.847005 11 6 0 0.978609 12.447410 4.314584 12 6 0 0.046868 10.313657 5.240525 13 6 0 0.063544 9.133614 4.239018 14 6 0 -1.257824 8.318817 4.395546 15 6 0 -1.261704 7.089063 3.486865 16 6 0 -1.427502 7.895025 5.824003 17 6 0 -2.170433 7.374866 8.072042 18 6 0 -0.877054 7.027937 7.795433 19 6 0 2.820368 4.524923 11.313503 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208764 6.272161 10.078874 22 6 0 0.686836 5.661147 10.934426 23 6 0 1.889665 5.153211 10.432855 24 6 0 2.180740 5.263786 9.070522 25 6 0 1.275239 5.874538 8.223239 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221027 9.172608 1.994438 28 6 0 1.316983 9.629082 0.693067 29 6 0 0.422670 10.534023 0.153049 30 6 0 -0.605858 11.000334 0.960002 31 6 0 -0.699056 10.542211 2.258814 32 1 0 4.029050 12.289125 4.964871 33 1 0 0.039485 12.822846 3.943700 34 1 0 0.993770 7.855486 5.327948 35 1 0 -2.085066 8.974364 4.124942 36 1 0 -2.727306 7.232117 8.981721 37 1 0 -1.126460 6.675096 10.482848 38 1 0 0.465423 5.580142 11.988535 39 1 0 3.109644 4.870313 8.684109 40 1 0 1.494053 5.954951 7.169052 41 1 0 1.937976 8.466353 2.381143 42 1 0 0.532958 10.865618 -0.868454 43 1 0 -1.330840 11.713227 0.596379 44 1 0 -0.907612 10.831395 5.208771 45 1 0 0.198741 9.920702 6.242959 46 1 0 -0.410899 6.452191 3.721445 47 1 0 -2.176922 6.517080 3.627404 48 1 0 -1.196962 7.386875 2.441883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647501 4.215518 4.784174 0.000000 5 N 5.382279 3.403414 5.619238 3.012404 0.000000 6 N 6.200810 4.667704 5.727470 3.114352 1.348655 7 N 7.487670 4.501073 5.766190 4.817831 2.185693 8 N 2.551119 5.225419 7.391474 2.794644 4.523126 9 N 9.328490 12.568889 13.216735 9.004154 10.430013 10 C 7.363518 5.129270 5.784059 4.237597 2.076915 11 C 6.297476 3.289585 5.639145 4.140340 1.342665 12 C 3.966701 2.904190 5.893055 2.414998 1.442322 13 C 3.993436 2.856276 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437290 3.822759 15 C 3.753061 3.991193 5.464003 2.909158 5.033137 16 C 1.731274 4.206080 7.104550 2.956329 4.300905 17 C 1.711941 6.242775 9.474705 4.991695 5.951217 18 C 2.538429 6.274707 8.761420 4.098529 5.466545 19 C 8.171747 11.458948 12.310101 7.975749 9.425723 20 C 3.975516 7.546846 9.489551 4.772252 6.241998 21 C 4.688369 8.631370 10.858365 6.109035 7.265582 22 C 6.059779 9.846214 11.670416 6.985901 8.199884 23 C 6.749153 10.108056 11.258205 6.768434 8.245699 24 C 6.283956 9.206194 9.946373 5.593802 7.362441 25 C 4.971843 7.897085 8.990171 4.460591 6.311608 26 C 5.203818 2.363852 3.615359 2.349413 2.870375 27 C 6.352172 3.613594 2.343332 2.640059 3.661717 28 C 7.502884 4.066654 1.343935 4.021204 4.603303 29 C 7.740381 3.611749 2.347312 4.930554 4.930361 30 C 6.833071 2.344152 3.602620 4.780941 4.369558 31 C 5.530499 1.355880 4.054957 3.669173 3.336054 32 H 8.282692 6.174932 6.167542 4.913649 3.115106 33 H 6.210111 2.658160 5.889350 4.680815 2.125935 34 H 4.140268 4.753597 5.716967 0.972490 3.449370 35 H 2.844580 2.359426 6.089890 3.348575 4.011815 36 H 2.442512 7.132029 10.548224 6.048748 6.850917 37 H 4.410670 8.648161 11.383372 6.625733 7.509953 38 H 6.753322 10.704446 12.722723 8.012536 9.057647 39 H 7.106748 9.643728 9.790051 5.760544 7.680942 40 H 4.914954 7.284220 7.969030 3.583861 5.777692 41 H 6.501521 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890167 43 H 7.268916 2.557516 4.499190 5.745015 5.021941 44 H 3.696890 2.323563 6.410414 3.345464 2.051494 45 H 3.624431 3.890422 6.706650 2.569675 2.057494 46 H 4.224064 4.805361 5.409994 2.566735 5.213228 47 H 3.538587 4.577028 6.401580 3.903020 5.931652 48 H 4.648408 3.725023 4.678874 3.271175 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849088 6.687459 0.000000 9 N 9.805659 12.011537 7.606901 0.000000 10 C 1.318912 1.355953 6.150974 10.861370 0.000000 11 C 2.201429 1.318532 5.760409 11.720749 2.082834 12 C 2.440057 3.587216 3.289166 9.910678 3.467768 13 C 3.199090 4.419366 2.954257 9.961473 4.224330 14 C 4.643883 5.818385 2.463368 10.008399 5.715318 15 C 5.691613 6.888961 3.133179 10.287385 6.727066 16 C 4.971008 6.463240 1.301480 8.865701 6.188430 17 C 6.461710 8.097013 2.300805 7.744424 7.714482 18 C 5.739136 7.616697 1.376340 6.843815 7.043539 19 C 8.880915 11.094832 6.465147 1.159381 9.991055 20 C 6.218554 8.288062 2.455723 5.377841 7.513907 21 C 7.225868 9.252739 3.729501 4.819498 8.479095 22 C 7.968844 10.078029 4.867716 3.501293 9.177890 23 C 7.828997 10.035723 5.070848 2.586439 9.009755 24 C 6.910351 9.155442 4.228681 3.501696 8.107767 25 C 6.046778 8.245236 2.849257 4.820761 7.315573 26 C 3.623626 4.165872 4.410382 11.311541 4.260299 27 C 4.003165 4.542504 5.168117 11.526003 4.471492 28 C 4.966078 4.962064 6.510768 12.850474 5.126966 29 C 5.553794 5.069210 7.179010 13.910112 5.576094 30 C 5.283356 4.724771 6.658581 13.741117 5.402165 31 C 4.369173 4.260284 5.336466 12.503963 4.764663 32 H 2.094474 2.144663 6.881631 10.889332 1.077422 33 H 3.224400 2.146904 6.089158 12.468764 3.140440 34 H 3.495038 5.414596 1.963201 8.144246 4.741835 35 H 5.064013 5.867502 3.314919 10.914582 6.006627 36 H 7.349127 8.954184 3.340512 7.705569 8.580362 37 H 7.620771 9.509319 4.075694 5.620148 8.853989 38 H 8.837837 10.897248 5.825662 3.482906 10.014690 39 H 7.089084 9.347732 4.861877 3.484181 8.221076 40 H 5.505752 7.691315 2.492031 5.632210 6.768772 41 H 3.955927 4.916810 4.920310 10.751141 4.542633 42 H 6.465250 5.755113 8.247494 14.918036 6.342067 43 H 6.038595 5.194217 7.413560 14.630742 6.060912 44 H 3.283480 3.900038 3.763861 10.634518 4.106971 45 H 2.617356 4.195219 2.695291 8.931460 3.813699 46 H 5.622710 7.073830 2.924802 9.531970 6.710784 47 H 6.652383 7.841615 3.442799 10.485820 7.718587 48 H 5.881088 6.795665 4.132930 11.228225 6.762023 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438647 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866515 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892057 2.503898 1.499627 2.477757 17 C 7.054478 4.644395 4.772413 3.903911 4.683089 18 C 6.703020 4.263466 4.238713 3.656581 4.326136 19 C 10.730459 8.836448 8.881918 8.881633 9.192083 20 C 7.544269 5.242712 5.250236 4.912799 5.438255 21 C 8.530568 6.309411 6.508916 6.131031 6.725370 22 C 9.484767 7.380781 7.568025 7.321329 7.829554 23 C 9.563921 7.548933 7.585640 7.508451 7.869271 24 C 8.698765 6.687562 6.542287 6.558378 6.808765 25 C 7.652987 5.487372 5.288081 5.200205 5.508574 26 C 3.288770 2.527656 1.516856 2.516161 3.004352 27 C 4.020717 3.635618 2.525752 3.555134 3.568256 28 C 4.601397 4.770871 3.793463 4.696252 4.572377 29 C 4.613944 5.106094 4.334196 5.072473 5.081259 30 C 3.982184 4.384114 3.832061 4.406650 4.702469 31 C 3.266578 3.082083 2.546941 3.133899 3.707952 32 H 3.122998 4.453789 5.119507 6.636152 7.564207 33 H 1.077247 2.824506 3.701110 4.708870 5.897292 34 H 4.702436 2.635693 1.919558 2.480670 3.010673 35 H 4.635096 2.753792 2.157521 1.089632 2.153933 36 H 7.919296 5.584665 5.822179 4.936931 5.688752 37 H 8.706228 6.488280 6.815119 6.306688 7.009525 38 H 10.310784 8.253303 8.534852 8.253690 8.805578 39 H 9.002580 7.132242 6.871193 7.025576 7.144430 40 H 7.110956 4.981153 4.553609 4.566511 4.736973 41 H 4.528509 3.894212 2.722211 3.780572 3.654791 42 H 5.437330 6.153094 5.413544 6.115783 6.037548 43 H 4.438201 5.042317 4.676273 5.095196 5.453676 44 H 2.639869 1.086321 2.183123 2.664025 4.134657 45 H 3.272778 1.087361 2.157212 2.846147 4.212735 46 H 6.182652 4.174694 2.771824 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818001 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791404 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140471 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828301 7.188265 6.530934 10.535836 7.363982 28 C 6.071710 8.467162 7.875491 11.878816 8.740168 29 C 6.522819 8.911504 8.508111 12.900154 9.518450 30 C 5.828941 8.134681 7.910538 12.683256 9.047374 31 C 4.499867 6.781640 6.560179 11.427226 7.714896 32 H 7.058342 8.499297 7.730591 10.101925 8.036063 33 H 5.474579 7.183831 7.018323 11.441277 8.011391 34 H 2.471880 4.215831 3.205199 7.089145 3.804139 35 H 2.117587 4.259728 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825317 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848314 7.103288 6.269607 9.803089 6.921669 42 H 7.580028 9.971266 9.580129 13.922527 10.586922 43 H 6.474262 8.683999 8.601409 13.555847 9.809057 44 H 3.044842 4.662685 4.599788 9.536099 5.744280 45 H 2.631266 3.929353 3.454794 7.854794 4.314323 46 H 2.745178 4.782780 4.140792 8.473181 5.014638 47 H 2.699150 4.526660 4.395805 9.381776 5.560724 48 H 3.427843 5.713710 5.375098 10.150633 6.475168 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000453 7.886279 6.675579 27 C 8.707181 9.619724 9.370673 8.140694 7.048273 28 C 10.084155 11.001228 10.734284 9.485970 8.414382 29 C 10.820544 11.834390 11.695281 10.506547 9.357651 30 C 10.279452 11.387147 11.408393 10.317638 9.086634 31 C 8.923399 10.050458 10.127079 9.085942 7.826836 32 H 8.961917 9.525549 9.241054 8.344340 7.703724 33 H 8.978500 10.028920 10.215458 9.381293 8.253515 34 H 5.150175 6.028426 5.845082 4.704536 3.519387 35 H 6.802332 8.064113 8.377915 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287221 9.088079 8.706854 7.420456 6.425481 42 H 11.895125 12.900317 12.735456 11.527313 10.398112 43 H 10.990085 12.148000 12.254049 11.213277 9.952433 44 H 6.707675 7.877617 8.207166 7.446429 6.198571 45 H 5.309629 6.355463 6.568365 5.797439 4.631609 46 H 6.363189 7.338792 7.212695 6.061478 4.841786 47 H 6.749452 7.894701 8.044342 7.084314 5.783768 48 H 7.780922 8.868490 8.852804 7.736616 6.467071 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140983 5.140150 5.716594 6.264183 6.259580 33 H 3.391172 4.303475 4.732731 4.444611 3.555344 34 H 3.181806 3.591482 4.973151 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235021 8.256934 9.529087 9.938328 9.113067 37 H 8.325888 9.154309 10.513623 11.135343 10.472026 38 H 10.034659 10.647006 12.029409 12.830491 12.335100 39 H 8.102678 8.174859 9.471867 10.586615 10.537739 40 H 5.847130 6.099548 7.447750 8.446304 8.271507 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175516 5.236258 4.262820 45 H 3.443817 4.433356 5.668934 6.124811 5.451846 46 H 3.360043 3.611980 4.716915 5.485402 5.324395 47 H 3.996064 4.611341 5.522885 5.913108 5.448196 48 H 2.664158 3.039033 3.795494 4.215034 3.949996 31 32 33 34 35 31 C 0.000000 32 H 5.720965 0.000000 33 H 2.930116 4.152623 0.000000 34 H 4.416303 5.385342 5.244184 0.000000 35 H 2.803854 7.005393 4.399702 3.489748 0.000000 36 H 7.763246 9.346484 8.018294 5.252147 5.199634 37 H 9.097911 9.409819 9.050675 5.697516 6.828508 38 H 10.983879 10.346099 10.833169 7.058312 8.936545 39 H 9.378754 8.349659 9.753980 4.965078 8.038299 40 H 7.068459 7.169825 7.725713 2.692950 5.585119 41 H 3.358286 5.065751 5.002487 3.154100 4.414043 42 H 3.376724 6.948144 5.218341 6.904249 5.946839 43 H 2.129348 6.938573 3.783332 6.532513 4.530009 44 H 2.971425 5.153164 2.542297 3.533482 2.451457 45 H 4.131068 4.681261 3.705994 2.394668 3.255353 46 H 4.353227 7.438350 6.390421 2.554052 3.054014 47 H 4.500978 8.580176 6.691426 3.838811 2.508830 48 H 3.199621 7.596626 5.773564 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466166 0.000000 41 H 8.176541 8.845168 10.139064 7.350626 5.424784 42 H 10.993526 12.213362 13.901187 11.568685 9.467833 43 H 9.609601 11.098054 13.062255 11.487156 9.183561 44 H 5.522793 6.718527 8.684819 7.984411 5.778443 45 H 4.826081 5.501525 7.205778 6.319731 4.273484 46 H 5.800390 6.802815 8.359019 6.286859 3.970149 47 H 5.429817 6.937259 8.818637 7.498660 5.131795 48 H 6.718287 8.072714 9.857301 7.990327 5.624775 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245725 4.714966 0.000000 45 H 4.478135 7.181697 6.118548 1.767180 0.000000 46 H 3.372013 6.437110 6.187958 4.651482 4.331312 47 H 4.720722 6.816596 6.074777 4.767094 4.906073 48 H 3.316142 5.104176 4.705437 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5970894092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572388016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3327 2860. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2407 2173. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000074 0.000005425 0.000002044 2 9 0.000002788 0.000004174 0.000001908 3 9 -0.000002530 -0.000002213 -0.000001187 4 8 -0.000001072 -0.000001235 -0.000000632 5 7 0.000004851 -0.000000996 -0.000000061 6 7 0.000004485 -0.000003622 -0.000000774 7 7 0.000006899 -0.000002970 -0.000000309 8 7 -0.000001430 0.000001227 0.000000282 9 7 -0.000003623 -0.000007192 -0.000003222 10 6 0.000005946 -0.000004663 -0.000000739 11 6 0.000005991 -0.000000678 0.000000684 12 6 0.000002974 0.000000460 0.000000593 13 6 0.000000336 0.000000607 0.000000281 14 6 -0.000001135 0.000003044 0.000001045 15 6 -0.000003829 0.000003303 0.000000759 16 6 -0.000000793 0.000002960 0.000001034 17 6 -0.000000357 0.000003757 0.000001349 18 6 -0.000001014 0.000001632 0.000000440 19 6 -0.000003040 -0.000005776 -0.000002550 20 6 -0.000001583 -0.000000297 -0.000000294 21 6 -0.000000919 -0.000000112 -0.000000177 22 6 -0.000001397 -0.000001902 -0.000000919 23 6 -0.000002644 -0.000003886 -0.000001863 24 6 -0.000003305 -0.000004089 -0.000001949 25 6 -0.000002816 -0.000002287 -0.000001239 26 6 0.000000242 0.000000865 0.000000373 27 6 -0.000001126 -0.000000766 -0.000000474 28 6 -0.000001215 -0.000000676 -0.000000267 29 6 0.000000005 0.000001105 0.000000357 30 6 0.000001373 0.000002730 0.000001132 31 6 0.000001343 0.000002609 0.000001217 32 1 0.000006341 -0.000006374 -0.000001611 33 1 0.000006574 0.000000843 0.000001219 34 1 -0.000001249 -0.000001128 -0.000000570 35 1 -0.000000117 0.000004576 0.000001719 36 1 0.000000060 0.000004583 0.000001747 37 1 0.000000085 0.000001386 0.000000547 38 1 -0.000000846 -0.000001756 -0.000000747 39 1 -0.000004287 -0.000005615 -0.000002692 40 1 -0.000003373 -0.000002425 -0.000001364 41 1 -0.000002174 -0.000002095 -0.000001109 42 1 -0.000000099 0.000001127 0.000000405 43 1 0.000002383 0.000004057 0.000001855 44 1 0.000003815 0.000002243 0.000001335 45 1 0.000002983 0.000000092 0.000000457 46 1 -0.000004798 0.000001708 0.000000020 47 1 -0.000004756 0.000004834 0.000001197 48 1 -0.000004020 0.000003405 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007192 RMS 0.000002681 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 0.000000050 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 1.36D-12 DEPred=-2.25D-11 R=-6.06D-02 Trust test=-6.06D-02 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.19105022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43952 0.56048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 -0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64317 0.00000 -0.00000 0.00000 -0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 -0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60856 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.508181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102876 6.706423 2 9 0 -1.699278 11.030192 3.033315 3 9 0 2.320439 9.171560 -0.074984 4 8 0 1.177585 8.315606 4.491146 5 7 0 1.079832 11.286289 4.981160 6 7 0 2.364998 11.070285 5.328379 7 7 0 2.159983 13.023990 4.212445 8 7 0 -0.480229 7.326218 6.511740 9 7 0 3.576364 4.014594 12.029182 10 6 0 2.968594 12.139604 4.846967 11 6 0 0.978609 12.447411 4.314604 12 6 0 0.046883 10.313644 5.240528 13 6 0 0.063548 9.133606 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261717 7.089066 3.486859 16 6 0 -1.427504 7.895020 5.824001 17 6 0 -2.170443 7.374845 8.072033 18 6 0 -0.877058 7.027929 7.795431 19 6 0 2.820369 4.524948 11.313518 20 6 0 0.069205 6.385527 8.712604 21 6 0 -0.208781 6.272141 10.078871 22 6 0 0.686820 5.661135 10.934427 23 6 0 1.889665 5.153227 10.432865 24 6 0 2.180753 5.263821 9.070537 25 6 0 1.275250 5.874565 8.223249 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172604 1.994432 28 6 0 1.316978 9.629085 0.693064 29 6 0 0.422669 10.534036 0.153055 30 6 0 -0.605853 11.000350 0.960013 31 6 0 -0.699050 10.542219 2.258824 32 1 0 4.029066 12.289104 4.964808 33 1 0 0.039477 12.822858 3.943751 34 1 0 0.993770 7.855471 5.327940 35 1 0 -2.085064 8.974371 4.124946 36 1 0 -2.727319 7.232089 8.981709 37 1 0 -1.126489 6.675054 10.482839 38 1 0 0.465396 5.580115 11.988533 39 1 0 3.109669 4.870369 8.684131 40 1 0 1.494076 5.954992 7.169066 41 1 0 1.937968 8.466341 2.381130 42 1 0 0.532957 10.865637 -0.868447 43 1 0 -1.330830 11.713250 0.596397 44 1 0 -0.907597 10.831383 5.208787 45 1 0 0.198767 9.920685 6.242959 46 1 0 -0.410916 6.452187 3.721434 47 1 0 -2.176939 6.517090 3.627398 48 1 0 -1.196976 7.386882 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382299 3.403401 5.619233 3.012412 0.000000 6 N 6.200842 4.667683 5.727433 3.114349 1.348655 7 N 7.487685 4.501052 5.766196 4.817849 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523121 9 N 9.328490 12.568876 13.216750 9.004156 10.429996 10 C 7.363545 5.129245 5.784030 4.237604 2.076915 11 C 6.297486 3.289572 5.639166 4.140359 1.342665 12 C 3.966719 2.904188 5.893054 2.414999 1.442322 13 C 3.993443 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753049 3.991195 5.464005 2.909156 5.033137 16 C 1.731274 4.206078 7.104552 2.956330 4.300909 17 C 1.711941 6.242775 9.474709 4.991701 5.951233 18 C 2.538429 6.274703 8.761426 4.098533 5.466550 19 C 8.171747 11.458935 12.310115 7.975750 9.425708 20 C 3.975516 7.546838 9.489560 4.772255 6.241995 21 C 4.688368 8.631367 10.858378 6.109045 7.265594 22 C 6.059778 9.846208 11.670430 6.985910 8.199890 23 C 6.749153 10.108045 11.258218 6.768436 8.245687 24 C 6.283958 9.206179 9.946381 5.593796 7.362414 25 C 4.971844 7.897071 8.990177 4.460585 6.311583 26 C 5.203822 2.363852 3.615359 2.349414 2.870369 27 C 6.352175 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930350 30 C 6.833074 2.344152 3.602621 4.780941 4.369544 31 C 5.530503 1.355880 4.054957 3.669173 3.336042 32 H 8.282724 6.174905 6.167495 4.913653 3.115106 33 H 6.210109 2.658159 5.889397 4.680839 2.125935 34 H 4.140276 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132030 10.548228 6.048756 6.850936 37 H 4.410668 8.648163 11.383387 6.625750 7.509981 38 H 6.753320 10.704442 12.722740 8.012549 9.057661 39 H 7.106750 9.643708 9.790058 5.760532 7.680902 40 H 4.914957 7.284202 7.969031 3.583842 5.777651 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268918 2.557516 4.499190 5.745015 5.021925 44 H 3.696900 2.323567 6.410418 3.345464 2.051494 45 H 3.624461 3.890424 6.706646 2.569673 2.057495 46 H 4.224053 4.805363 5.409999 2.566733 5.213231 47 H 3.538568 4.577029 6.401583 3.903019 5.931652 48 H 4.648398 3.725026 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687457 0.000000 9 N 9.805659 12.011525 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861371 0.000000 11 C 2.201429 1.318532 5.760402 11.720727 2.082834 12 C 2.440057 3.587216 3.289155 9.910655 3.467768 13 C 3.199081 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691605 6.888964 3.133188 10.287404 6.727062 16 C 4.971018 6.463243 1.301480 8.865702 6.188438 17 C 6.461745 8.097027 2.300805 7.744424 7.714511 18 C 5.739156 7.616702 1.376340 6.843816 7.043557 19 C 8.880918 11.094822 6.465148 1.159381 9.991058 20 C 6.218569 8.288062 2.455724 5.377842 7.513921 21 C 7.225905 9.252754 3.729502 4.819497 8.479130 22 C 7.968874 10.078040 4.867717 3.501293 9.177920 23 C 7.829003 10.035717 5.070849 2.586439 9.009762 24 C 6.910334 9.155420 4.228682 3.501697 8.107751 25 C 6.046762 8.245216 2.849258 4.820761 7.315560 26 C 3.623600 4.165872 4.410381 11.311540 4.260280 27 C 4.003134 4.542511 5.168120 11.526010 4.471471 28 C 4.966040 4.962065 6.510771 12.850482 5.126935 29 C 5.553755 5.069199 7.179011 13.910115 5.576056 30 C 5.283320 4.724752 6.658580 13.741114 5.402128 31 C 4.369144 4.260269 5.336463 12.503958 4.764634 32 H 2.094474 2.144663 6.881640 10.889344 1.077422 33 H 3.224400 2.146904 6.089146 12.468732 3.140440 34 H 3.495039 5.414608 1.963202 8.144247 4.741842 35 H 5.064007 5.867495 3.314918 10.914582 6.006619 36 H 7.349168 8.954201 3.340512 7.705569 8.580398 37 H 7.620826 9.509349 4.075696 5.620148 8.854042 38 H 8.837879 10.897268 5.825663 3.482906 10.014732 39 H 7.089045 9.347696 4.861877 3.484182 8.221040 40 H 5.505712 7.691279 2.492031 5.632210 6.768735 41 H 3.955902 4.916825 4.920314 10.751153 4.542621 42 H 6.465208 5.755100 8.247496 14.918041 6.342026 43 H 6.038560 5.194191 7.413558 14.630736 6.060872 44 H 3.283482 3.900034 3.763842 10.634487 4.106971 45 H 2.617364 4.195219 2.695280 8.931430 3.813704 46 H 5.622704 7.073840 2.924814 9.531995 6.710784 47 H 6.652378 7.841615 3.442810 10.485846 7.718584 48 H 5.881072 6.795666 4.132938 11.228245 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054483 4.644405 4.772418 3.903910 4.683084 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730438 8.836427 8.881913 8.881636 9.192101 20 C 7.544260 5.242701 5.250234 4.912801 5.438265 21 C 8.530570 6.309412 6.508921 6.131033 6.725375 22 C 9.484763 7.380775 7.568028 7.321331 7.829563 23 C 9.563904 7.548914 7.585637 7.508454 7.869287 24 C 8.698736 6.687532 6.542277 6.558381 6.808787 25 C 7.652961 5.487343 5.288070 5.200207 5.508594 26 C 3.288781 2.527655 1.516856 2.516161 3.004353 27 C 4.020737 3.635617 2.525752 3.555135 3.568257 28 C 4.601414 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701127 4.708874 5.897306 34 H 4.702446 2.635689 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919303 5.584677 5.822185 4.936931 5.688745 37 H 8.706242 6.488294 6.815129 6.306690 7.009524 38 H 10.310787 8.253304 8.534858 8.253692 8.805584 39 H 9.002541 7.132202 6.871178 7.025579 7.144457 40 H 7.110919 4.981112 4.553591 4.566513 4.737000 41 H 4.528533 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037552 43 H 4.438194 5.042315 4.676273 5.095197 5.453679 44 H 2.639864 1.086321 2.183123 2.664021 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192046 5.723101 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071711 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714894 32 H 7.058352 8.499335 7.730617 10.101940 8.036087 33 H 5.474573 7.183822 7.018309 11.441247 8.011371 34 H 2.471884 4.215839 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718737 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619399 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269613 9.803100 6.921678 42 H 7.580029 9.971268 9.580132 13.922532 10.586925 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044835 4.662683 4.599774 9.536068 5.744259 45 H 2.631274 3.929373 3.454794 7.854766 4.314310 46 H 2.745178 4.782776 4.140798 8.473205 5.014651 47 H 2.699151 4.526651 4.395810 9.381800 5.560736 48 H 3.427843 5.713705 5.375101 10.150651 6.475177 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015673 9.054211 9.000452 7.886273 6.675573 27 C 8.707191 9.619734 9.370679 8.140695 7.048274 28 C 10.084165 11.001238 10.734291 9.485973 8.414384 29 C 10.820550 11.834396 11.695285 10.506546 9.357650 30 C 10.279455 11.387148 11.408390 10.317632 9.086628 31 C 8.923400 10.050458 10.127074 9.085933 7.826828 32 H 8.961965 9.525593 9.241072 8.344331 7.703716 33 H 8.978486 10.028902 10.215431 9.381259 8.253485 34 H 5.150185 6.028434 5.845084 4.704530 3.519380 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287235 9.088093 8.706865 7.420461 6.425485 42 H 11.895132 12.900324 12.735460 11.527314 10.398112 43 H 10.990085 12.147998 12.254044 11.213269 9.952425 44 H 6.707663 7.877600 8.207138 7.446392 6.198536 45 H 5.309632 6.355457 6.568341 5.797400 4.631572 46 H 6.363197 7.338804 7.212716 6.061506 4.841812 47 H 6.749456 7.894710 8.044363 7.084344 5.783796 48 H 7.780927 8.868499 8.852821 7.736637 6.467090 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140958 5.140118 5.716548 6.264131 6.259532 33 H 3.391203 4.303516 4.732775 4.444651 3.555373 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113068 37 H 8.325899 9.154322 10.513635 11.135353 10.472032 38 H 10.034666 10.647018 12.029421 12.830499 12.335103 39 H 8.102668 8.174856 9.471867 10.586612 10.537730 40 H 5.847118 6.099543 7.447747 8.446299 8.271498 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451845 46 H 3.360045 3.611983 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720930 0.000000 33 H 2.930139 4.152623 0.000000 34 H 4.416303 5.385349 5.244196 0.000000 35 H 2.803854 7.005384 4.399699 3.489749 0.000000 36 H 7.763248 9.346530 8.018284 5.252156 5.199633 37 H 9.097917 9.409886 9.050670 5.697532 6.828508 38 H 10.983882 10.346158 10.833155 7.058323 8.936544 39 H 9.378742 8.349627 9.753940 4.965065 8.038298 40 H 7.068446 7.169791 7.725678 2.692930 5.585119 41 H 3.358287 5.065728 5.002528 3.154102 4.414043 42 H 3.376724 6.948087 5.218380 6.904250 5.946839 43 H 2.129348 6.938524 3.783352 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353230 7.438347 6.390439 2.554057 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199624 7.596609 5.773584 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845185 10.139081 7.350627 5.424781 42 H 10.993528 12.213371 13.901196 11.568683 9.467830 43 H 9.609601 11.098058 13.062256 11.487144 9.183551 44 H 5.522794 6.718527 8.684807 7.984367 5.778401 45 H 4.826104 5.501545 7.205779 6.319680 4.273432 46 H 5.800384 6.802816 8.359028 6.286893 3.970184 47 H 5.429806 6.937252 8.818642 7.498697 5.131834 48 H 6.718281 8.072714 9.857307 7.990353 5.624800 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478131 7.181694 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187962 4.651479 4.331314 47 H 4.720723 6.816599 6.074780 4.767090 4.906078 48 H 3.316141 5.104180 4.705441 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972438392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573932274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2205. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1302 830. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000090 0.000005413 0.000002056 2 9 0.000002805 0.000004137 0.000001928 3 9 -0.000002524 -0.000002219 -0.000001182 4 8 -0.000001012 -0.000001268 -0.000000610 5 7 0.000004482 -0.000001283 0.000000171 6 7 0.000004345 -0.000003518 -0.000000759 7 7 0.000007209 -0.000002945 -0.000000179 8 7 -0.000001420 0.000001186 0.000000259 9 7 -0.000003547 -0.000007248 -0.000003190 10 6 0.000005960 -0.000004401 -0.000000934 11 6 0.000006135 -0.000000917 0.000000508 12 6 0.000003016 0.000000575 0.000000598 13 6 0.000000261 0.000000825 0.000000326 14 6 -0.000001066 0.000003043 0.000001007 15 6 -0.000003837 0.000003260 0.000000724 16 6 -0.000000862 0.000003019 0.000001018 17 6 -0.000000257 0.000003799 0.000001406 18 6 -0.000001098 0.000001590 0.000000479 19 6 -0.000003189 -0.000005697 -0.000002630 20 6 -0.000001600 -0.000000281 -0.000000339 21 6 -0.000000866 -0.000000123 -0.000000144 22 6 -0.000001361 -0.000001900 -0.000000903 23 6 -0.000002636 -0.000003891 -0.000001788 24 6 -0.000003341 -0.000004096 -0.000001968 25 6 -0.000002824 -0.000002302 -0.000001238 26 6 0.000000140 0.000000890 0.000000352 27 6 -0.000001180 -0.000000748 -0.000000419 28 6 -0.000001258 -0.000000591 -0.000000417 29 6 0.000000009 0.000001071 0.000000410 30 6 0.000001367 0.000002682 0.000001229 31 6 0.000001467 0.000002528 0.000001155 32 1 0.000006281 -0.000006392 -0.000001581 33 1 0.000006540 0.000000878 0.000001177 34 1 -0.000001258 -0.000001131 -0.000000595 35 1 -0.000000095 0.000004563 0.000001719 36 1 0.000000072 0.000004575 0.000001735 37 1 0.000000085 0.000001416 0.000000546 38 1 -0.000000832 -0.000001737 -0.000000786 39 1 -0.000004288 -0.000005639 -0.000002698 40 1 -0.000003385 -0.000002443 -0.000001371 41 1 -0.000002136 -0.000002115 -0.000001078 42 1 -0.000000091 0.000001116 0.000000417 43 1 0.000002372 0.000004061 0.000001843 44 1 0.000003918 0.000002235 0.000001366 45 1 0.000002979 0.000000066 0.000000398 46 1 -0.000004808 0.000001719 0.000000014 47 1 -0.000004751 0.000004845 0.000001206 48 1 -0.000004010 0.000003394 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007248 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 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= -3.82D-11 DEPred=-2.51D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.77994196D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 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0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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=-4.435175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102893 6.706430 2 9 0 -1.699287 11.030184 3.033303 3 9 0 2.320449 9.171561 -0.074977 4 8 0 1.177587 8.315620 4.491154 5 7 0 1.079822 11.286297 4.981164 6 7 0 2.364982 11.070303 5.328411 7 7 0 2.159982 13.023992 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576362 4.014568 12.029166 10 6 0 2.968583 12.139617 4.846996 11 6 0 0.978607 12.447411 4.314590 12 6 0 0.046871 10.313654 5.240526 13 6 0 0.063545 9.133612 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261706 7.089063 3.486863 16 6 0 -1.427502 7.895023 5.824003 17 6 0 -2.170435 7.374862 8.072040 18 6 0 -0.877055 7.027935 7.795432 19 6 0 2.820368 4.524928 11.313506 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208766 6.272160 10.078874 22 6 0 0.686834 5.661147 10.934426 23 6 0 1.889665 5.153215 10.432857 24 6 0 2.180741 5.263791 9.070524 25 6 0 1.275240 5.874541 8.223240 26 6 0 0.192236 9.629928 2.811445 27 6 0 1.221027 9.172608 1.994437 28 6 0 1.316983 9.629083 0.693067 29 6 0 0.422671 10.534027 0.153051 30 6 0 -0.605856 11.000338 0.960004 31 6 0 -0.699054 10.542213 2.258817 32 1 0 4.029053 12.289121 4.964856 33 1 0 0.039481 12.822849 3.943714 34 1 0 0.993770 7.855482 5.327946 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727309 7.232112 8.981718 37 1 0 -1.126464 6.675093 10.482847 38 1 0 0.465420 5.580142 11.988536 39 1 0 3.109647 4.870320 8.684113 40 1 0 1.494055 5.954955 7.169054 41 1 0 1.937975 8.466351 2.381140 42 1 0 0.532959 10.865623 -0.868452 43 1 0 -1.330837 11.713232 0.596383 44 1 0 -0.907609 10.831391 5.208775 45 1 0 0.198747 9.920698 6.242959 46 1 0 -0.410902 6.452190 3.721442 47 1 0 -2.176926 6.517082 3.627402 48 1 0 -1.196964 7.386876 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382283 3.403411 5.619237 3.012407 0.000000 6 N 6.200816 4.667699 5.727460 3.114351 1.348655 7 N 7.487671 4.501068 5.766192 4.817836 2.185693 8 N 2.551119 5.225418 7.391476 2.794644 4.523125 9 N 9.328490 12.568886 13.216738 9.004155 10.430010 10 C 7.363524 5.129263 5.784051 4.237599 2.076915 11 C 6.297476 3.289582 5.639151 4.140346 1.342665 12 C 3.966704 2.904189 5.893055 2.414998 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789368 2.437289 3.822759 15 C 3.753059 3.991194 5.464004 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242774 9.474706 4.991696 5.951220 18 C 2.538429 6.274706 8.761421 4.098529 5.466546 19 C 8.171747 11.458944 12.310104 7.975749 9.425719 20 C 3.975516 7.546844 9.489553 4.772252 6.241997 21 C 4.688369 8.631368 10.858367 6.109036 7.265582 22 C 6.059779 9.846211 11.670418 6.985902 8.199883 23 C 6.749153 10.108053 11.258208 6.768434 8.245696 24 C 6.283957 9.206191 9.946375 5.593801 7.362437 25 C 4.971843 7.897083 8.990173 4.460591 6.311605 26 C 5.203818 2.363852 3.615359 2.349413 2.870373 27 C 6.352172 3.613594 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740382 3.611749 2.347312 4.930554 4.930358 30 C 6.833071 2.344152 3.602620 4.780941 4.369555 31 C 5.530500 1.355880 4.054957 3.669173 3.336051 32 H 8.282698 6.174925 6.167529 4.913651 3.115106 33 H 6.210108 2.658160 5.889363 4.680821 2.125935 34 H 4.140270 4.753597 5.716967 0.972490 3.449371 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132028 10.548225 6.048750 6.850920 37 H 4.410670 8.648159 11.383374 6.625735 7.509955 38 H 6.753321 10.704444 12.722726 8.012538 9.057647 39 H 7.106748 9.643725 9.790054 5.760543 7.680937 40 H 4.914954 7.284218 7.969032 3.583859 5.777687 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890164 43 H 7.268916 2.557516 4.499190 5.745015 5.021937 44 H 3.696890 2.323564 6.410415 3.345464 2.051494 45 H 3.624437 3.890422 6.706649 2.569674 2.057494 46 H 4.224062 4.805362 5.409996 2.566735 5.213229 47 H 3.538584 4.577028 6.401582 3.903020 5.931652 48 H 4.648406 3.725024 4.678876 3.271174 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849089 6.687459 0.000000 9 N 9.805660 12.011535 7.606902 0.000000 10 C 1.318912 1.355953 6.150975 10.861371 0.000000 11 C 2.201429 1.318532 5.760407 11.720744 2.082834 12 C 2.440057 3.587216 3.289163 9.910673 3.467768 13 C 3.199087 4.419368 2.954256 9.961472 4.224329 14 C 4.643882 5.818385 2.463368 10.008400 5.715317 15 C 5.691611 6.888962 3.133181 10.287389 6.727065 16 C 4.971011 6.463241 1.301480 8.865701 6.188432 17 C 6.461718 8.097015 2.300805 7.744424 7.714487 18 C 5.739140 7.616697 1.376340 6.843815 7.043543 19 C 8.880917 11.094830 6.465147 1.159381 9.991057 20 C 6.218557 8.288061 2.455723 5.377841 7.513910 21 C 7.225874 9.252739 3.729501 4.819498 8.479101 22 C 7.968849 10.078029 4.867716 3.501293 9.177895 23 C 7.828999 10.035722 5.070848 2.586439 9.009757 24 C 6.910351 9.155440 4.228681 3.501696 8.107767 25 C 6.046777 8.245234 2.849258 4.820761 7.315574 26 C 3.623619 4.165872 4.410382 11.311541 4.260294 27 C 4.003156 4.542506 5.168118 11.526004 4.471487 28 C 4.966068 4.962064 6.510769 12.850476 5.126957 29 C 5.553783 5.069208 7.179010 13.910112 5.576084 30 C 5.283346 4.724766 6.658581 13.741116 5.402155 31 C 4.369165 4.260280 5.336465 12.503962 4.764656 32 H 2.094474 2.144663 6.881634 10.889336 1.077422 33 H 3.224400 2.146904 6.089155 12.468756 3.140440 34 H 3.495039 5.414600 1.963201 8.144246 4.741837 35 H 5.064011 5.867500 3.314919 10.914582 6.006625 36 H 7.349135 8.954186 3.340512 7.705569 8.580369 37 H 7.620779 9.509320 4.075694 5.620148 8.853996 38 H 8.837843 10.897248 5.825662 3.482906 10.014696 39 H 7.089080 9.347729 4.861877 3.484181 8.221074 40 H 5.505749 7.691312 2.492031 5.632210 6.768770 41 H 3.955920 4.916814 4.920311 10.751144 4.542630 42 H 6.465239 5.755110 8.247495 14.918037 6.342056 43 H 6.038586 5.194210 7.413560 14.630740 6.060902 44 H 3.283480 3.900037 3.763856 10.634511 4.106971 45 H 2.617358 4.195219 2.695289 8.931453 3.813700 46 H 5.622708 7.073833 2.924805 9.531975 6.710784 47 H 6.652381 7.841615 3.442802 10.485826 7.718587 48 H 5.881084 6.795665 4.132932 11.228229 6.762020 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054477 4.644396 4.772414 3.903911 4.683088 18 C 6.703018 4.263465 4.238713 3.656581 4.326137 19 C 10.730454 8.836443 8.881916 8.881634 9.192087 20 C 7.544266 5.242709 5.250235 4.912799 5.438258 21 C 8.530565 6.309409 6.508916 6.131031 6.725371 22 C 9.484763 7.380777 7.568025 7.321329 7.829556 23 C 9.563917 7.548929 7.585639 7.508451 7.869275 24 C 8.698760 6.687556 6.542285 6.558379 6.808769 25 C 7.652983 5.487367 5.288079 5.200206 5.508578 26 C 3.288773 2.527655 1.516856 2.516161 3.004353 27 C 4.020723 3.635618 2.525752 3.555135 3.568257 28 C 4.601402 4.770870 3.793463 4.696252 4.572378 29 C 4.613947 5.106093 4.334196 5.072473 5.081260 30 C 3.982184 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082082 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119505 6.636151 7.564205 33 H 1.077247 2.824506 3.701115 4.708871 5.897296 34 H 4.702439 2.635692 1.919558 2.480671 3.010674 35 H 4.635094 2.753792 2.157521 1.089632 2.153933 36 H 7.919295 5.584666 5.822180 4.936931 5.688751 37 H 8.706226 6.488280 6.815119 6.306688 7.009526 38 H 10.310780 8.253300 8.534852 8.253690 8.805580 39 H 9.002575 7.132235 6.871191 7.025577 7.144435 40 H 7.110952 4.981147 4.553607 4.566512 4.736977 41 H 4.528515 3.894212 2.722211 3.780572 3.654792 42 H 5.437332 6.153094 5.413544 6.115783 6.037549 43 H 4.438199 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272777 1.087361 2.157213 2.846148 4.212736 46 H 6.182656 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818003 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828302 7.188266 6.530935 10.535838 7.363983 28 C 6.071711 8.467163 7.875492 11.878818 8.740169 29 C 6.522819 8.911504 8.508111 12.900155 9.518451 30 C 5.828942 8.134681 7.910538 12.683255 9.047373 31 C 4.499867 6.781640 6.560179 11.427224 7.714895 32 H 7.058344 8.499305 7.730597 10.101930 8.036069 33 H 5.474577 7.183827 7.018318 11.441270 8.011385 34 H 2.471881 4.215832 3.205200 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803091 6.921671 42 H 7.580028 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683998 8.601409 13.555846 9.809056 44 H 3.044840 4.662683 4.599783 9.536091 5.744274 45 H 2.631267 3.929356 3.454793 7.854787 4.314319 46 H 2.745178 4.782779 4.140794 8.473186 5.014641 47 H 2.699151 4.526659 4.395807 9.381782 5.560727 48 H 3.427843 5.713709 5.375099 10.150637 6.475170 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054207 9.000452 7.886278 6.675579 27 C 8.707182 9.619726 9.370674 8.140695 7.048274 28 C 10.084157 11.001229 10.734285 9.485971 8.414383 29 C 10.820544 11.834390 11.695282 10.506547 9.357651 30 C 10.279452 11.387146 11.408392 10.317637 9.086634 31 C 8.923398 10.050457 10.127078 9.085941 7.826835 32 H 8.961926 9.525557 9.241060 8.344342 7.703726 33 H 8.978493 10.028913 10.215451 9.381287 8.253510 34 H 5.150176 6.028427 5.845082 4.704535 3.519386 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287224 9.088082 8.706857 7.420458 6.425483 42 H 11.895126 12.900318 12.735457 11.527314 10.398113 43 H 10.990084 12.147998 12.254047 11.213276 9.952432 44 H 6.707670 7.877611 8.207159 7.446421 6.198564 45 H 5.309627 6.355459 6.568359 5.797431 4.631602 46 H 6.363191 7.338795 7.212699 6.061484 4.841791 47 H 6.749454 7.894704 8.044347 7.084320 5.783774 48 H 7.780924 8.868492 8.852808 7.736620 6.467075 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140977 5.140142 5.716581 6.264169 6.259567 33 H 3.391181 4.303486 4.732743 4.444623 3.555353 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235021 8.256935 9.529088 9.938329 9.113067 37 H 8.325889 9.154310 10.513624 11.135343 10.472025 38 H 10.034659 10.647007 12.029410 12.830491 12.335099 39 H 8.102677 8.174860 9.471868 10.586616 10.537739 40 H 5.847129 6.099549 7.447751 8.446305 8.271507 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175517 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360044 3.611982 4.716916 5.485404 5.324396 47 H 3.996064 4.611342 5.522887 5.913109 5.448197 48 H 2.664159 3.039034 3.795495 4.215035 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720956 0.000000 33 H 2.930123 4.152623 0.000000 34 H 4.416303 5.385344 5.244188 0.000000 35 H 2.803854 7.005391 4.399701 3.489749 0.000000 36 H 7.763246 9.346494 8.018289 5.252149 5.199634 37 H 9.097910 9.409830 9.050668 5.697518 6.828508 38 H 10.983878 10.346109 10.833161 7.058313 8.936544 39 H 9.378753 8.349659 9.753974 4.965076 8.038299 40 H 7.068458 7.169824 7.725709 2.692948 5.585119 41 H 3.358286 5.065745 5.002499 3.154100 4.414043 42 H 3.376724 6.948129 5.218352 6.904249 5.946840 43 H 2.129348 6.938560 3.783338 6.532513 4.530009 44 H 2.971426 5.153165 2.542295 3.533480 2.451457 45 H 4.131068 4.681263 3.705992 2.394667 3.255355 46 H 4.353228 7.438350 6.390426 2.554053 3.054014 47 H 4.500979 8.580175 6.691428 3.838812 2.508830 48 H 3.199621 7.596622 5.773569 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845171 10.139067 7.350627 5.424786 42 H 10.993526 12.213363 13.901188 11.568686 9.467834 43 H 9.609600 11.098053 13.062254 11.487155 9.183560 44 H 5.522791 6.718523 8.684814 7.984403 5.778436 45 H 4.826085 5.501526 7.205775 6.319722 4.273476 46 H 5.800389 6.802816 8.359021 6.286865 3.970155 47 H 5.429815 6.937259 8.818640 7.498667 5.131802 48 H 6.718286 8.072715 9.857303 7.990332 5.624780 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714968 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372014 6.437112 6.187960 4.651481 4.331312 47 H 4.720723 6.816597 6.074777 4.767092 4.906074 48 H 3.316142 5.104178 4.705438 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971538218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573032131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000006 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 95. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3306 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2493 1943. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000058 0.000005409 0.000002055 2 9 0.000002777 0.000004169 0.000001941 3 9 -0.000002567 -0.000002204 -0.000001156 4 8 -0.000001029 -0.000001266 -0.000000642 5 7 0.000004700 -0.000001126 0.000000053 6 7 0.000004515 -0.000003563 -0.000000737 7 7 0.000007005 -0.000002920 -0.000000140 8 7 -0.000001406 0.000001220 0.000000286 9 7 -0.000003539 -0.000007243 -0.000003161 10 6 0.000005916 -0.000004629 -0.000000929 11 6 0.000006068 -0.000000706 0.000000522 12 6 0.000002924 0.000000485 0.000000600 13 6 0.000000303 0.000000669 0.000000364 14 6 -0.000001096 0.000003029 0.000001016 15 6 -0.000003821 0.000003279 0.000000746 16 6 -0.000000803 0.000002991 0.000001054 17 6 -0.000000324 0.000003776 0.000001371 18 6 -0.000001060 0.000001620 0.000000421 19 6 -0.000003331 -0.000005598 -0.000002791 20 6 -0.000001589 -0.000000293 -0.000000324 21 6 -0.000000904 -0.000000135 -0.000000114 22 6 -0.000001256 -0.000001969 -0.000000952 23 6 -0.000002540 -0.000003941 -0.000001771 24 6 -0.000003343 -0.000004091 -0.000001807 25 6 -0.000002763 -0.000002314 -0.000001229 26 6 0.000000241 0.000000834 0.000000388 27 6 -0.000001093 -0.000000782 -0.000000524 28 6 -0.000001240 -0.000000633 -0.000000344 29 6 0.000000029 0.000001063 0.000000407 30 6 0.000001406 0.000002717 0.000001107 31 6 0.000001322 0.000002643 0.000001170 32 1 0.000006310 -0.000006388 -0.000001607 33 1 0.000006557 0.000000859 0.000001219 34 1 -0.000001270 -0.000001118 -0.000000582 35 1 -0.000000115 0.000004591 0.000001708 36 1 0.000000060 0.000004574 0.000001743 37 1 0.000000066 0.000001387 0.000000540 38 1 -0.000000863 -0.000001750 -0.000000787 39 1 -0.000004307 -0.000005592 -0.000002701 40 1 -0.000003379 -0.000002415 -0.000001374 41 1 -0.000002173 -0.000002104 -0.000001089 42 1 -0.000000099 0.000001123 0.000000422 43 1 0.000002379 0.000004062 0.000001862 44 1 0.000003863 0.000002246 0.000001345 45 1 0.000002984 0.000000066 0.000000451 46 1 -0.000004803 0.000001717 0.000000019 47 1 -0.000004758 0.000004841 0.000001204 48 1 -0.000004015 0.000003406 0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007243 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000053 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= 7.00D-11 DEPred=-4.44D-12 R=-1.58D+01 Trust test=-1.58D+01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-6.45739430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13890 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08211 A65 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13298 -0.00000 0.00000 -0.00001 -0.00001 3.13297 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 -0.00001 -0.00001 -3.12076 D5 1.24164 0.00000 0.00000 -0.00002 -0.00002 1.24161 D6 -0.85335 -0.00000 0.00000 -0.00002 -0.00002 -0.85337 D7 -2.93645 0.00000 0.00000 -0.00002 -0.00002 -2.93647 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.482399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902456 8.102837 6.706408 2 9 0 -1.699257 11.030211 3.033341 3 9 0 2.320417 9.171557 -0.075001 4 8 0 1.177581 8.315575 4.491128 5 7 0 1.079856 11.286270 4.981152 6 7 0 2.365034 11.070247 5.328314 7 7 0 2.159988 13.023985 4.212443 8 7 0 -0.480229 7.326223 6.511742 9 7 0 3.576369 4.014649 12.029214 10 6 0 2.968618 12.139575 4.846907 11 6 0 0.978613 12.447412 4.314634 12 6 0 0.046910 10.313625 5.240534 13 6 0 0.063552 9.133593 4.239013 14 6 0 -1.257829 8.318819 4.395545 15 6 0 -1.261740 7.089074 3.486851 16 6 0 -1.427507 7.895014 5.823999 17 6 0 -2.170460 7.374807 8.072019 18 6 0 -0.877066 7.027916 7.795427 19 6 0 2.820372 4.524990 11.313543 20 6 0 0.069199 6.385526 8.712606 21 6 0 -0.208814 6.272099 10.078865 22 6 0 0.686790 5.661107 10.934428 23 6 0 1.889665 5.153255 10.432883 24 6 0 2.180780 5.263889 9.070564 25 6 0 1.275275 5.874618 8.223269 26 6 0 0.192239 9.629924 2.811446 27 6 0 1.221013 9.172595 1.994422 28 6 0 1.316966 9.629087 0.693058 29 6 0 0.422666 10.534055 0.153062 30 6 0 -0.605845 11.000374 0.960032 31 6 0 -0.699040 10.542233 2.258838 32 1 0 4.029096 12.289063 4.964708 33 1 0 0.039469 12.822876 3.943830 34 1 0 0.993770 7.855448 5.327927 35 1 0 -2.085062 8.974384 4.124955 36 1 0 -2.727343 7.232037 8.981688 37 1 0 -1.126547 6.674967 10.482821 38 1 0 0.465345 5.580055 11.988527 39 1 0 3.109720 4.870481 8.684170 40 1 0 1.494122 5.955077 7.169093 41 1 0 1.937952 8.466320 2.381109 42 1 0 0.532951 10.865664 -0.868437 43 1 0 -1.330816 11.713288 0.596427 44 1 0 -0.907569 10.831367 5.208812 45 1 0 0.198809 9.920659 6.242960 46 1 0 -0.410946 6.452184 3.721417 47 1 0 -2.176969 6.517107 3.627390 48 1 0 -1.197002 7.386896 2.441872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848570 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647518 4.215518 4.784174 0.000000 5 N 5.382338 3.403381 5.619225 3.012424 0.000000 6 N 6.200897 4.667651 5.727376 3.114345 1.348655 7 N 7.487716 4.501021 5.766205 4.817874 2.185693 8 N 2.551119 5.225403 7.391486 2.794644 4.523112 9 N 9.328490 12.568853 13.216775 9.004159 10.429967 10 C 7.363594 5.129208 5.783985 4.237613 2.076915 11 C 6.297508 3.289553 5.639199 4.140388 1.342665 12 C 3.966753 2.904186 5.893053 2.415001 1.442322 13 C 3.993457 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437287 3.822757 15 C 3.753027 3.991197 5.464007 2.909152 5.033136 16 C 1.731274 4.206077 7.104555 2.956332 4.300915 17 C 1.711941 6.242779 9.474715 4.991713 5.951265 18 C 2.538429 6.274697 8.761435 4.098540 5.466558 19 C 8.171747 11.458914 12.310138 7.975754 9.425681 20 C 3.975516 7.546827 9.489573 4.772261 6.241992 21 C 4.688367 8.631366 10.858401 6.109066 7.265621 22 C 6.059777 9.846202 11.670455 6.985928 8.199905 23 C 6.749154 10.108027 11.258238 6.768440 8.245667 24 C 6.283960 9.206151 9.946392 5.593785 7.362363 25 C 4.971847 7.897046 8.990184 4.460570 6.311535 26 C 5.203831 2.363852 3.615359 2.349414 2.870360 27 C 6.352180 3.613595 2.343332 2.640059 3.661707 28 C 7.502889 4.066654 1.343935 4.021204 4.603285 29 C 7.740387 3.611749 2.347312 4.930554 4.930332 30 C 6.833080 2.344152 3.602621 4.780941 4.369524 31 C 5.530513 1.355880 4.054957 3.669173 3.336024 32 H 8.282779 6.174862 6.167423 4.913657 3.115106 33 H 6.210115 2.658159 5.889470 4.680876 2.125936 34 H 4.140289 4.753593 5.716972 0.972490 3.449377 35 H 2.844578 2.359427 6.089889 3.348574 4.011807 36 H 2.442511 7.132035 10.548234 6.048770 6.850974 37 H 4.410665 8.648174 11.383415 6.625782 7.510039 38 H 6.753317 10.704442 12.722771 8.012574 9.057693 39 H 7.106753 9.643672 9.790063 5.760507 7.680822 40 H 4.914962 7.284169 7.969028 3.583803 5.777570 41 H 6.501529 4.497581 2.583818 2.247903 3.930480 42 H 8.764332 4.498189 2.587387 5.970213 5.890137 43 H 7.268925 2.557517 4.499190 5.745015 5.021902 44 H 3.696923 2.323572 6.410425 3.345464 2.051493 45 H 3.624515 3.890427 6.706639 2.569670 2.057497 46 H 4.224033 4.805365 5.410002 2.566730 5.213234 47 H 3.538533 4.577031 6.401584 3.903016 5.931651 48 H 4.648378 3.725029 4.678878 3.271168 5.180457 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849098 6.687452 0.000000 9 N 9.805654 12.011502 7.606905 0.000000 10 C 1.318912 1.355953 6.150983 10.861368 0.000000 11 C 2.201430 1.318532 5.760389 11.720689 2.082834 12 C 2.440058 3.587216 3.289136 9.910618 3.467768 13 C 3.199066 4.419378 2.954248 9.961460 4.224319 14 C 4.643873 5.818384 2.463371 10.008408 5.715310 15 C 5.691592 6.888968 3.133204 10.287437 6.727053 16 C 4.971034 6.463248 1.301479 8.865703 6.188451 17 C 6.461804 8.097056 2.300805 7.744424 7.714563 18 C 5.739190 7.616713 1.376340 6.843816 7.043587 19 C 8.880917 11.094803 6.465150 1.159381 9.991059 20 C 6.218594 8.288064 2.455725 5.377842 7.513943 21 C 7.225971 9.252789 3.729505 4.819497 8.479194 22 C 7.968928 10.078064 4.867719 3.501292 9.177974 23 C 7.829010 10.035703 5.070851 2.586439 9.009769 24 C 6.910295 9.155373 4.228683 3.501697 8.107714 25 C 6.046726 8.245173 2.849258 4.820761 7.315526 26 C 3.623561 4.165871 4.410379 11.311538 4.260250 27 C 4.003087 4.542521 5.168123 11.526021 4.471438 28 C 4.965983 4.962065 6.510775 12.850496 5.126887 29 C 5.553695 5.069183 7.179012 13.910121 5.575997 30 C 5.283266 4.724724 6.658578 13.741109 5.402071 31 C 4.369099 4.260247 5.336459 12.503948 4.764590 32 H 2.094475 2.144663 6.881651 10.889358 1.077422 33 H 3.224400 2.146904 6.089126 12.468679 3.140440 34 H 3.495040 5.414624 1.963205 8.144249 4.741851 35 H 5.063997 5.867484 3.314917 10.914581 6.006607 36 H 7.349239 8.954237 3.340512 7.705568 8.580462 37 H 7.620930 9.509415 4.075700 5.620146 8.854143 38 H 8.837956 10.897311 5.825666 3.482905 10.014810 39 H 7.088966 9.347618 4.861877 3.484182 8.220963 40 H 5.505627 7.691204 2.492030 5.632210 6.768656 41 H 3.955864 4.916849 4.920321 10.751173 4.542603 42 H 6.465146 5.755080 8.247498 14.918049 6.341962 43 H 6.038507 5.194152 7.413555 14.630725 6.060811 44 H 3.283485 3.900030 3.763812 10.634435 4.106971 45 H 2.617377 4.195218 2.695262 8.931383 3.813711 46 H 5.622695 7.073852 2.924835 9.532038 6.710782 47 H 6.652369 7.841616 3.442830 10.485887 7.718577 48 H 5.881048 6.795666 4.132952 11.228279 6.761992 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438670 1.547836 0.000000 14 C 4.696116 2.528953 1.560259 0.000000 15 C 5.866532 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892061 2.503900 1.499627 2.477757 17 C 7.054497 4.644426 4.772428 3.903910 4.683074 18 C 6.703014 4.263460 4.238716 3.656583 4.326147 19 C 10.730404 8.836392 8.881906 8.881641 9.192132 20 C 7.544246 5.242685 5.250232 4.912804 5.438281 21 C 8.530582 6.309420 6.508932 6.131037 6.725382 22 C 9.484765 7.380772 7.568035 7.321336 7.829577 23 C 9.563875 7.548884 7.585631 7.508459 7.869315 24 C 8.698682 6.687478 6.542258 6.558386 6.808825 25 C 7.652911 5.487291 5.288050 5.200211 5.508630 26 C 3.288799 2.527654 1.516856 2.516161 3.004354 27 C 4.020767 3.635617 2.525752 3.555135 3.568258 28 C 4.601441 4.770867 3.793463 4.696253 4.572381 29 C 4.613967 5.106090 4.334196 5.072475 5.081266 30 C 3.982184 4.384109 3.832060 4.406652 4.702476 31 C 3.266577 3.082079 2.546941 3.133901 3.707958 32 H 3.122998 4.453790 5.119489 6.636141 7.564185 33 H 1.077247 2.824507 3.701152 4.708882 5.897327 34 H 4.702460 2.635682 1.919556 2.480675 3.010685 35 H 4.635084 2.753795 2.157521 1.089632 2.153933 36 H 7.919321 5.584702 5.822197 4.936929 5.688732 37 H 8.706282 6.488328 6.815153 6.306696 7.009520 38 H 10.310803 8.253313 8.534872 8.253697 8.805593 39 H 9.002463 7.132128 6.871148 7.025583 7.144505 40 H 7.110844 4.981035 4.553555 4.566517 4.737050 41 H 4.528570 3.894212 2.722211 3.780572 3.654791 42 H 5.437350 6.153090 5.413544 6.115785 6.037556 43 H 4.438183 5.042313 4.676272 5.095199 5.453684 44 H 2.639856 1.086321 2.183122 2.664016 4.134651 45 H 3.272769 1.087361 2.157214 2.846160 4.212745 46 H 6.182681 4.174695 2.771824 2.157773 1.088349 47 H 6.752667 4.686301 3.498573 2.163572 1.088366 48 H 5.818020 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015204 2.496380 3.708475 1.398864 22 C 5.964652 4.392497 3.763927 2.446765 2.417166 23 C 6.305766 5.195535 4.257386 1.427058 2.791404 24 C 5.521117 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479056 3.709261 1.398247 26 C 3.835227 6.192053 5.723104 10.259293 6.735351 27 C 4.828305 7.188276 6.530945 10.535853 7.363995 28 C 6.071713 8.467171 7.875501 11.878836 8.740182 29 C 6.522822 8.911511 8.508117 12.900162 9.518457 30 C 5.828943 8.134686 7.910538 12.683248 9.047371 31 C 4.499867 6.781647 6.560177 11.427211 7.714890 32 H 7.058368 8.499400 7.730658 10.101958 8.036123 33 H 5.474567 7.183815 7.018290 11.441198 8.011342 34 H 2.471889 4.215852 3.205213 7.089148 3.804149 35 H 2.117586 4.259725 4.326702 9.774261 5.691183 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825320 2.718731 2.721930 4.570631 2.155747 38 H 6.851520 5.050508 4.634701 2.667380 3.396671 39 H 6.157500 5.875941 4.619400 2.667713 3.397195 40 H 3.756135 4.032378 2.676904 4.580454 2.144324 41 H 4.848319 7.103302 6.269623 9.803118 6.921690 42 H 7.580030 9.971272 9.580136 13.922539 10.586931 43 H 6.474262 8.684002 8.601406 13.555831 9.809050 44 H 3.044824 4.662687 4.599754 9.536019 5.744227 45 H 2.631287 3.929409 3.454797 7.854721 4.314292 46 H 2.745179 4.782767 4.140809 8.473245 5.014674 47 H 2.699150 4.526634 4.395816 9.381839 5.560756 48 H 3.427842 5.713696 5.375107 10.150683 6.475193 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015685 9.054221 9.000451 7.886261 6.675561 27 C 8.707210 9.619753 9.370689 8.140695 7.048271 28 C 10.084183 11.001257 10.734303 9.485976 8.414384 29 C 10.820564 11.834409 11.695290 10.506543 9.357645 30 C 10.279462 11.387154 11.408387 10.317620 9.086616 31 C 8.923407 10.050461 10.127067 9.085916 7.826811 32 H 8.962050 9.525669 9.241096 8.344303 7.703691 33 H 8.978474 10.028880 10.215387 9.381199 8.253430 34 H 5.150205 6.028450 5.845087 4.704518 3.519365 35 H 6.802330 8.064111 8.377913 7.511606 6.139754 36 H 2.910029 4.235247 5.267263 5.288778 4.294035 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287259 9.088118 8.706882 7.420467 6.425487 42 H 11.895145 12.900337 12.735467 11.527314 10.398110 43 H 10.990089 12.147999 12.254036 11.213253 9.952411 44 H 6.707652 7.877578 8.207094 7.446330 6.198476 45 H 5.309644 6.355453 6.568302 5.797332 4.631506 46 H 6.363209 7.338825 7.212753 6.061556 4.841858 47 H 6.749458 7.894723 8.044397 7.084396 5.783846 48 H 7.780935 8.868514 8.852848 7.736674 6.467123 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140917 5.140068 5.716478 6.264050 6.259460 33 H 3.391249 4.303578 4.732843 4.444711 3.555418 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235033 8.256947 9.529097 9.938336 9.113073 37 H 8.325921 9.154349 10.513660 11.135373 10.472049 38 H 10.034682 10.647042 12.029445 12.830517 12.335113 39 H 8.102647 8.174847 9.471862 10.586601 10.537710 40 H 5.847092 6.099527 7.447736 8.446286 8.271477 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898345 4.196985 5.175526 5.236270 4.262832 45 H 3.443814 4.433348 5.668925 6.124804 5.451843 46 H 3.360047 3.611985 4.716922 5.485411 5.324404 47 H 3.996065 4.611343 5.522890 5.913115 5.448203 48 H 2.664160 3.039034 3.795498 4.215042 3.950005 31 32 33 34 35 31 C 0.000000 32 H 5.720876 0.000000 33 H 2.930175 4.152622 0.000000 34 H 4.416303 5.385358 5.244212 0.000000 35 H 2.803854 7.005370 4.399697 3.489752 0.000000 36 H 7.763255 9.346610 8.018276 5.252170 5.199630 37 H 9.097934 9.410011 9.050679 5.697562 6.828509 38 H 10.983890 10.346263 10.833143 7.058345 8.936543 39 H 9.378716 8.349552 9.753864 4.965041 8.038297 40 H 7.068420 7.169713 7.725607 2.692889 5.585118 41 H 3.358287 5.065692 5.002591 3.154106 4.414042 42 H 3.376724 6.947999 5.218440 6.904252 5.946839 43 H 2.129348 6.938448 3.783381 6.532513 4.530010 44 H 2.971435 5.153167 2.542277 3.533465 2.451453 45 H 4.131067 4.681278 3.705976 2.394650 3.255372 46 H 4.353233 7.438340 6.390467 2.554066 3.054014 47 H 4.500983 8.580159 6.691446 3.838824 2.508829 48 H 3.199628 7.596581 5.773614 3.653538 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264128 0.000000 38 H 4.686510 2.449510 0.000000 39 H 6.303711 4.943407 4.291269 0.000000 40 H 4.768322 4.285667 4.942264 2.466163 0.000000 41 H 8.176557 8.845216 10.139111 7.350624 5.424769 42 H 10.993531 12.213392 13.901214 11.568676 9.467820 43 H 9.609605 11.098072 13.062262 11.487121 9.183529 44 H 5.522802 6.718540 8.684797 7.984290 5.778324 45 H 4.826146 5.501591 7.205791 6.319589 4.273336 46 H 5.800373 6.802816 8.359043 6.286954 3.970248 47 H 5.429783 6.937236 8.818644 7.498765 5.131905 48 H 6.718268 8.072712 9.857317 7.990400 5.624845 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656859 6.245737 4.714978 0.000000 45 H 4.478126 7.181689 6.118546 1.767179 0.000000 46 H 3.372016 6.437120 6.187967 4.651475 4.331317 47 H 4.720722 6.816603 6.074784 4.767085 4.906087 48 H 3.316139 5.104185 4.705447 4.427652 4.776664 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389281 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974252244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575746073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000019 -0.000025 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3120 2661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3095 1485. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 5 cycles NFock= 5 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 0.000000114 0.000005384 0.000002078 2 9 0.000002771 0.000004116 0.000002004 3 9 -0.000002613 -0.000002181 -0.000001119 4 8 -0.000000921 -0.000001234 -0.000000544 5 7 0.000004343 -0.000001182 0.000000392 6 7 0.000004430 -0.000003624 -0.000000911 7 7 0.000007018 -0.000002946 -0.000000183 8 7 -0.000001339 0.000001129 0.000000247 9 7 -0.000003559 -0.000007220 -0.000003247 10 6 0.000005925 -0.000004397 -0.000000795 11 6 0.000006315 -0.000000953 0.000000191 12 6 0.000003068 0.000000652 0.000000636 13 6 0.000000195 0.000000787 0.000000348 14 6 -0.000001007 0.000003090 0.000000993 15 6 -0.000003867 0.000003246 0.000000712 16 6 -0.000001005 0.000003071 0.000001039 17 6 -0.000000266 0.000003889 0.000001464 18 6 -0.000001103 0.000001538 0.000000416 19 6 -0.000003046 -0.000005844 -0.000002402 20 6 -0.000001615 -0.000000288 -0.000000291 21 6 -0.000000919 -0.000000084 -0.000000186 22 6 -0.000001531 -0.000001817 -0.000000847 23 6 -0.000002590 -0.000003886 -0.000001844 24 6 -0.000003361 -0.000004064 -0.000002157 25 6 -0.000002828 -0.000002300 -0.000001272 26 6 0.000000213 0.000000811 0.000000328 27 6 -0.000001178 -0.000000764 -0.000000429 28 6 -0.000001145 -0.000000648 -0.000000533 29 6 -0.000000012 0.000001067 0.000000461 30 6 0.000001323 0.000002710 0.000001227 31 6 0.000001437 0.000002576 0.000001068 32 1 0.000006301 -0.000006392 -0.000001551 33 1 0.000006586 0.000000888 0.000001195 34 1 -0.000001289 -0.000001129 -0.000000635 35 1 -0.000000072 0.000004566 0.000001702 36 1 0.000000087 0.000004550 0.000001740 37 1 0.000000120 0.000001425 0.000000534 38 1 -0.000000823 -0.000001743 -0.000000742 39 1 -0.000004264 -0.000005660 -0.000002692 40 1 -0.000003401 -0.000002450 -0.000001363 41 1 -0.000002150 -0.000002096 -0.000001047 42 1 -0.000000073 0.000001117 0.000000401 43 1 0.000002380 0.000004055 0.000001854 44 1 0.000003899 0.000002277 0.000001392 45 1 0.000002981 -0.000000011 0.000000388 46 1 -0.000004794 0.000001713 0.000000013 47 1 -0.000004744 0.000004867 0.000001219 48 1 -0.000003992 0.000003387 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007220 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000051 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= 3.50D-11 DEPred=-4.48D-11 R=-7.81D-01 Trust test=-7.81D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.79892587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51615 0.48385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 -0.00000 0.00000 -0.00000 2.92499 R19 2.05285 0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 -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 0.000137 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.947532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102864 6.706419 2 9 0 -1.699272 11.030199 3.033323 3 9 0 2.320431 9.171558 -0.074990 4 8 0 1.177584 8.315597 4.491141 5 7 0 1.079840 11.286283 4.981158 6 7 0 2.365009 11.070274 5.328361 7 7 0 2.159987 13.023987 4.212443 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576366 4.014611 12.029191 10 6 0 2.968603 12.139595 4.846950 11 6 0 0.978612 12.447410 4.314611 12 6 0 0.046891 10.313639 5.240530 13 6 0 0.063549 9.133602 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261724 7.089070 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170448 7.374833 8.072029 18 6 0 -0.877061 7.027925 7.795430 19 6 0 2.820370 4.524961 11.313526 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208793 6.272125 10.078869 22 6 0 0.686810 5.661123 10.934427 23 6 0 1.889665 5.153236 10.432870 24 6 0 2.180763 5.263845 9.070545 25 6 0 1.275259 5.874584 8.223256 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221019 9.172601 1.994429 28 6 0 1.316973 9.629085 0.693062 29 6 0 0.422667 10.534041 0.153057 30 6 0 -0.605851 11.000357 0.960018 31 6 0 -0.699047 10.542223 2.258828 32 1 0 4.029076 12.289090 4.964781 33 1 0 0.039477 12.822862 3.943771 34 1 0 0.993770 7.855464 5.327937 35 1 0 -2.085063 8.974375 4.124949 36 1 0 -2.727327 7.232072 8.981703 37 1 0 -1.126510 6.675021 10.482833 38 1 0 0.465378 5.580091 11.988530 39 1 0 3.109688 4.870409 8.684144 40 1 0 1.494093 5.955023 7.169075 41 1 0 1.937962 8.466334 2.381124 42 1 0 0.532954 10.865644 -0.868445 43 1 0 -1.330827 11.713261 0.596406 44 1 0 -0.907588 10.831379 5.208794 45 1 0 0.198779 9.920678 6.242960 46 1 0 -0.410925 6.452187 3.721430 47 1 0 -2.176948 6.517096 3.627397 48 1 0 -1.196984 7.386887 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382312 3.403396 5.619231 3.012415 0.000000 6 N 6.200858 4.667675 5.727418 3.114348 1.348655 7 N 7.487696 4.501044 5.766198 4.817854 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523118 9 N 9.328490 12.568869 13.216757 9.004157 10.429987 10 C 7.363561 5.129235 5.784018 4.237606 2.076915 11 C 6.297495 3.289567 5.639174 4.140366 1.342665 12 C 3.966730 2.904188 5.893054 2.414999 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753042 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242777 9.474710 4.991705 5.951244 18 C 2.538429 6.274702 8.761428 4.098535 5.466553 19 C 8.171747 11.458929 12.310122 7.975751 9.425699 20 C 3.975516 7.546835 9.489564 4.772257 6.241995 21 C 4.688368 8.631368 10.858385 6.109053 7.265605 22 C 6.059777 9.846207 11.670438 6.985916 8.199897 23 C 6.749154 10.108040 11.258224 6.768437 8.245681 24 C 6.283958 9.206170 9.946384 5.593792 7.362397 25 C 4.971845 7.897063 8.990178 4.460579 6.311567 26 C 5.203825 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603293 29 C 7.740385 3.611749 2.347312 4.930554 4.930345 30 C 6.833076 2.344152 3.602621 4.780941 4.369539 31 C 5.530507 1.355880 4.054957 3.669173 3.336037 32 H 8.282741 6.174893 6.167476 4.913653 3.115106 33 H 6.210114 2.658158 5.889415 4.680848 2.125936 34 H 4.140280 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011810 36 H 2.442511 7.132032 10.548229 6.048760 6.850949 37 H 4.410667 8.648169 11.383397 6.625761 7.510003 38 H 6.753319 10.704444 12.722750 8.012558 9.057674 39 H 7.106751 9.643696 9.790058 5.760522 7.680874 40 H 4.914959 7.284190 7.969028 3.583828 5.777622 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890150 43 H 7.268921 2.557516 4.499190 5.745015 5.021919 44 H 3.696909 2.323568 6.410420 3.345464 2.051494 45 H 3.624478 3.890424 6.706644 2.569672 2.057496 46 H 4.224047 4.805363 5.409999 2.566732 5.213231 47 H 3.538557 4.577029 6.401582 3.903018 5.931652 48 H 4.648391 3.725026 4.678876 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805656 12.011517 7.606903 0.000000 10 C 1.318912 1.355953 6.150979 10.861368 0.000000 11 C 2.201430 1.318532 5.760398 11.720716 2.082834 12 C 2.440058 3.587216 3.289150 9.910644 3.467768 13 C 3.199077 4.419372 2.954252 9.961466 4.224324 14 C 4.643877 5.818384 2.463370 10.008404 5.715313 15 C 5.691601 6.888964 3.133193 10.287414 6.727059 16 C 4.971023 6.463245 1.301480 8.865702 6.188442 17 C 6.461762 8.097038 2.300805 7.744424 7.714527 18 C 5.739166 7.616706 1.376340 6.843816 7.043566 19 C 8.880916 11.094816 6.465149 1.159381 9.991057 20 C 6.218576 8.288063 2.455724 5.377842 7.513927 21 C 7.225926 9.252768 3.729503 4.819497 8.479152 22 C 7.968892 10.078050 4.867718 3.501293 9.177938 23 C 7.829004 10.035712 5.070850 2.586439 9.009763 24 C 6.910319 9.155402 4.228682 3.501696 8.107736 25 C 6.046748 8.245200 2.849258 4.820761 7.315545 26 C 3.623590 4.165871 4.410380 11.311539 4.260272 27 C 4.003122 4.542513 5.168121 11.526013 4.471463 28 C 4.966026 4.962064 6.510772 12.850486 5.126922 29 C 5.553739 5.069194 7.179011 13.910117 5.576040 30 C 5.283306 4.724744 6.658580 13.741112 5.402113 31 C 4.369132 4.260263 5.336462 12.503955 4.764623 32 H 2.094474 2.144663 6.881642 10.889346 1.077422 33 H 3.224400 2.146904 6.089141 12.468717 3.140440 34 H 3.495039 5.414611 1.963203 8.144248 4.741844 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349189 8.954214 3.340512 7.705569 8.580417 37 H 7.620861 9.509375 4.075697 5.620147 8.854077 38 H 8.837905 10.897285 5.825664 3.482906 10.014759 39 H 7.089016 9.347666 4.861877 3.484182 8.221010 40 H 5.505680 7.691251 2.492031 5.632210 6.768705 41 H 3.955892 4.916831 4.920316 10.751159 4.542616 42 H 6.465192 5.755094 8.247496 14.918043 6.342009 43 H 6.038546 5.194180 7.413557 14.630732 6.060856 44 H 3.283483 3.900033 3.763834 10.634472 4.106971 45 H 2.617367 4.195219 2.695275 8.931416 3.813706 46 H 5.622701 7.073842 2.924821 9.532008 6.710783 47 H 6.652375 7.841615 3.442816 10.485858 7.718581 48 H 5.881065 6.795665 4.132942 11.228255 6.762006 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438660 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054489 4.644412 4.772422 3.903910 4.683081 18 C 6.703017 4.263463 4.238715 3.656582 4.326142 19 C 10.730428 8.836417 8.881911 8.881638 9.192110 20 C 7.544257 5.242697 5.250234 4.912802 5.438270 21 C 8.530577 6.309417 6.508926 6.131034 6.725376 22 C 9.484767 7.380777 7.568031 7.321333 7.829566 23 C 9.563896 7.548906 7.585635 7.508455 7.869295 24 C 8.698718 6.687514 6.542270 6.558382 6.808799 25 C 7.652944 5.487326 5.288063 5.200208 5.508605 26 C 3.288785 2.527655 1.516856 2.516161 3.004353 27 C 4.020744 3.635617 2.525752 3.555135 3.568257 28 C 4.601420 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106091 4.334196 5.072474 5.081262 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701133 4.708876 5.897311 34 H 4.702449 2.635687 1.919557 2.480673 3.010679 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919311 5.584686 5.822189 4.936930 5.688741 37 H 8.706261 6.488309 6.815139 6.306693 7.009522 38 H 10.310797 8.253310 8.534863 8.253694 8.805586 39 H 9.002513 7.132177 6.871167 7.025580 7.144472 40 H 7.110891 4.981085 4.553578 4.566514 4.737016 41 H 4.528542 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037552 43 H 4.438190 5.042315 4.676273 5.095198 5.453680 44 H 2.639862 1.086321 2.183123 2.664020 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182668 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709261 1.398247 26 C 3.835226 6.192049 5.723102 10.259294 6.735350 27 C 4.828303 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467167 7.875497 11.878827 8.740176 29 C 6.522820 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047372 31 C 4.499867 6.781644 6.560178 11.427218 7.714893 32 H 7.058357 8.499354 7.730628 10.101942 8.036096 33 H 5.474572 7.183823 7.018305 11.441233 8.011364 34 H 2.471885 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667712 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103296 6.269616 9.803106 6.921681 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684001 8.601408 13.555838 9.809053 44 H 3.044833 4.662686 4.599769 9.536055 5.744251 45 H 2.631277 3.929385 3.454796 7.854753 4.314306 46 H 2.745179 4.782773 4.140801 8.473216 5.014658 47 H 2.699150 4.526645 4.395811 9.381811 5.560742 48 H 3.427842 5.713702 5.375103 10.150661 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054215 9.000452 7.886268 6.675569 27 C 8.707197 9.619741 9.370682 8.140694 7.048272 28 C 10.084171 11.001245 10.734294 9.485973 8.414383 29 C 10.820555 11.834401 11.695286 10.506544 9.357647 30 C 10.279458 11.387151 11.408390 10.317627 9.086624 31 C 8.923403 10.050460 10.127072 9.085928 7.826822 32 H 8.961992 9.525616 9.241077 8.344318 7.703704 33 H 8.978487 10.028899 10.215419 9.381240 8.253467 34 H 5.150192 6.028440 5.845085 4.704526 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287243 9.088101 8.706870 7.420462 6.425484 42 H 11.895137 12.900329 12.735462 11.527313 10.398111 43 H 10.990088 12.148000 12.254042 11.213263 9.952420 44 H 6.707663 7.877596 8.207126 7.446373 6.198518 45 H 5.309638 6.355458 6.568330 5.797378 4.631550 46 H 6.363200 7.338810 7.212727 6.061522 4.841826 47 H 6.749455 7.894713 8.044373 7.084360 5.783812 48 H 7.780929 8.868503 8.852829 7.736648 6.467100 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140947 5.140105 5.716530 6.264110 6.259513 33 H 3.391214 4.303531 4.732792 4.444665 3.555384 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529092 9.938332 9.113070 37 H 8.325907 9.154332 10.513644 11.135361 10.472039 38 H 10.034672 10.647027 12.029430 12.830506 12.335108 39 H 8.102660 8.174852 9.471864 10.586607 10.537722 40 H 5.847108 6.099536 7.447741 8.446293 8.271490 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196982 5.175522 5.236265 4.262827 45 H 3.443816 4.433351 5.668929 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324400 47 H 3.996065 4.611342 5.522887 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720916 0.000000 33 H 2.930147 4.152623 0.000000 34 H 4.416303 5.385351 5.244200 0.000000 35 H 2.803854 7.005380 4.399699 3.489750 0.000000 36 H 7.763251 9.346554 8.018285 5.252160 5.199632 37 H 9.097924 9.409928 9.050680 5.697542 6.828509 38 H 10.983886 10.346192 10.833157 7.058331 8.936544 39 H 9.378732 8.349597 9.753914 4.965057 8.038298 40 H 7.068437 7.169760 7.725652 2.692915 5.585118 41 H 3.358287 5.065719 5.002544 3.154103 4.414042 42 H 3.376724 6.948064 5.218395 6.904250 5.946839 43 H 2.129348 6.938504 3.783358 6.532513 4.530009 44 H 2.971431 5.153166 2.542286 3.533472 2.451455 45 H 4.131067 4.681270 3.705984 2.394658 3.255364 46 H 4.353230 7.438345 6.390446 2.554060 3.054014 47 H 4.500980 8.580167 6.691437 3.838818 2.508830 48 H 3.199624 7.596601 5.773591 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845195 10.139091 7.350624 5.424775 42 H 10.993529 12.213379 13.901203 11.568679 9.467825 43 H 9.609603 11.098065 13.062259 11.487136 9.183543 44 H 5.522798 6.718536 8.684808 7.984342 5.778375 45 H 4.826118 5.501564 7.205786 6.319651 4.273400 46 H 5.800380 6.802815 8.359032 6.286912 3.970205 47 H 5.429798 6.937245 8.818641 7.498719 5.131857 48 H 6.718276 8.072713 9.857309 7.990368 5.624814 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372014 6.437115 6.187963 4.651478 4.331314 47 H 4.720722 6.816599 6.074781 4.767089 4.906081 48 H 3.316140 5.104181 4.705443 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972859458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574353319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2940 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2549 453. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000147 0.000005382 0.000002049 2 9 0.000002822 0.000004134 0.000001921 3 9 -0.000002531 -0.000002216 -0.000001195 4 8 -0.000001027 -0.000001239 -0.000000588 5 7 0.000004544 -0.000001087 0.000000119 6 7 0.000004341 -0.000003593 -0.000000788 7 7 0.000006952 -0.000002883 -0.000000150 8 7 -0.000001372 0.000001219 0.000000193 9 7 -0.000003517 -0.000007251 -0.000003158 10 6 0.000006017 -0.000004532 -0.000000925 11 6 0.000006201 -0.000000923 0.000000506 12 6 0.000003052 0.000000577 0.000000613 13 6 0.000000235 0.000000731 0.000000234 14 6 -0.000001066 0.000003077 0.000001039 15 6 -0.000003848 0.000003284 0.000000736 16 6 -0.000000934 0.000003037 0.000000992 17 6 -0.000000361 0.000003829 0.000001399 18 6 -0.000001086 0.000001576 0.000000495 19 6 -0.000003383 -0.000005580 -0.000002807 20 6 -0.000001597 -0.000000295 -0.000000290 21 6 -0.000000895 -0.000000137 -0.000000092 22 6 -0.000001249 -0.000001964 -0.000000960 23 6 -0.000002525 -0.000003949 -0.000001751 24 6 -0.000003348 -0.000004104 -0.000001793 25 6 -0.000002750 -0.000002322 -0.000001250 26 6 0.000000197 0.000000878 0.000000297 27 6 -0.000001241 -0.000000737 -0.000000361 28 6 -0.000001167 -0.000000680 -0.000000369 29 6 -0.000000029 0.000001117 0.000000380 30 6 0.000001309 0.000002720 0.000001265 31 6 0.000001462 0.000002516 0.000001178 32 1 0.000006322 -0.000006385 -0.000001588 33 1 0.000006592 0.000000868 0.000001223 34 1 -0.000001254 -0.000001139 -0.000000590 35 1 -0.000000075 0.000004549 0.000001722 36 1 0.000000074 0.000004560 0.000001750 37 1 0.000000078 0.000001405 0.000000533 38 1 -0.000000854 -0.000001743 -0.000000795 39 1 -0.000004309 -0.000005604 -0.000002705 40 1 -0.000003389 -0.000002420 -0.000001393 41 1 -0.000002156 -0.000002104 -0.000001091 42 1 -0.000000080 0.000001126 0.000000384 43 1 0.000002387 0.000004062 0.000001843 44 1 0.000003888 0.000002247 0.000001368 45 1 0.000002979 0.000000052 0.000000421 46 1 -0.000004799 0.000001707 0.000000013 47 1 -0.000004751 0.000004844 0.000001205 48 1 -0.000004007 0.000003391 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007251 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000037 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= -7.73D-11 DEPred=-2.95D-11 R= 2.62D+00 Trust test= 2.62D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.95370369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.007094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902457 8.102837 6.706408 2 9 0 -1.699258 11.030211 3.033341 3 9 0 2.320414 9.171556 -0.075003 4 8 0 1.177581 8.315576 4.491128 5 7 0 1.079857 11.286269 4.981153 6 7 0 2.365034 11.070247 5.328318 7 7 0 2.159992 13.023983 4.212443 8 7 0 -0.480230 7.326223 6.511742 9 7 0 3.576370 4.014651 12.029213 10 6 0 2.968620 12.139573 4.846911 11 6 0 0.978616 12.447410 4.314632 12 6 0 0.046910 10.313625 5.240534 13 6 0 0.063552 9.133593 4.239013 14 6 0 -1.257829 8.318819 4.395545 15 6 0 -1.261740 7.089074 3.486851 16 6 0 -1.427507 7.895014 5.823999 17 6 0 -2.170460 7.374807 8.072019 18 6 0 -0.877067 7.027916 7.795427 19 6 0 2.820373 4.524992 11.313543 20 6 0 0.069199 6.385526 8.712606 21 6 0 -0.208815 6.272096 10.078864 22 6 0 0.686789 5.661105 10.934427 23 6 0 1.889665 5.153256 10.432883 24 6 0 2.180782 5.263893 9.070564 25 6 0 1.275276 5.874621 8.223269 26 6 0 0.192238 9.629924 2.811446 27 6 0 1.221012 9.172595 1.994422 28 6 0 1.316964 9.629087 0.693057 29 6 0 0.422664 10.534055 0.153062 30 6 0 -0.605847 11.000374 0.960032 31 6 0 -0.699041 10.542233 2.258838 32 1 0 4.029098 12.289061 4.964714 33 1 0 0.039474 12.822874 3.943825 34 1 0 0.993770 7.855448 5.327927 35 1 0 -2.085062 8.974384 4.124955 36 1 0 -2.727343 7.232037 8.981688 37 1 0 -1.126549 6.674963 10.482820 38 1 0 0.465342 5.580051 11.988526 39 1 0 3.109723 4.870486 8.684171 40 1 0 1.494124 5.955081 7.169093 41 1 0 1.937950 8.466320 2.381108 42 1 0 0.532949 10.865663 -0.868438 43 1 0 -1.330817 11.713288 0.596427 44 1 0 -0.907569 10.831368 5.208812 45 1 0 0.198809 9.920659 6.242960 46 1 0 -0.410946 6.452184 3.721417 47 1 0 -2.176969 6.517108 3.627391 48 1 0 -1.197001 7.386896 2.441872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848569 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647518 4.215517 4.784174 0.000000 5 N 5.382338 3.403382 5.619226 3.012423 0.000000 6 N 6.200896 4.667653 5.727380 3.114344 1.348655 7 N 7.487717 4.501023 5.766205 4.817872 2.185693 8 N 2.551119 5.225403 7.391486 2.794644 4.523112 9 N 9.328490 12.568852 13.216775 9.004159 10.429964 10 C 7.363593 5.129210 5.783989 4.237612 2.076915 11 C 6.297510 3.289554 5.639196 4.140385 1.342665 12 C 3.966753 2.904186 5.893053 2.415000 1.442322 13 C 3.993457 2.856274 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437287 3.822757 15 C 3.753027 3.991197 5.464006 2.909152 5.033136 16 C 1.731274 4.206077 7.104555 2.956332 4.300915 17 C 1.711941 6.242779 9.474715 4.991714 5.951265 18 C 2.538429 6.274697 8.761435 4.098541 5.466558 19 C 8.171747 11.458913 12.310138 7.975753 9.425679 20 C 3.975516 7.546827 9.489573 4.772262 6.241991 21 C 4.688366 8.631366 10.858401 6.109067 7.265622 22 C 6.059776 9.846201 11.670456 6.985929 8.199905 23 C 6.749154 10.108026 11.258239 6.768440 8.245666 24 C 6.283960 9.206150 9.946392 5.593784 7.362359 25 C 4.971847 7.897044 8.990184 4.460570 6.311532 26 C 5.203831 2.363852 3.615359 2.349414 2.870361 27 C 6.352179 3.613594 2.343332 2.640059 3.661708 28 C 7.502889 4.066654 1.343935 4.021204 4.603286 29 C 7.740387 3.611749 2.347312 4.930554 4.930334 30 C 6.833080 2.344152 3.602621 4.780941 4.369525 31 C 5.530512 1.355880 4.054957 3.669173 3.336025 32 H 8.282778 6.174865 6.167429 4.913656 3.115106 33 H 6.210118 2.658159 5.889464 4.680873 2.125936 34 H 4.140289 4.753593 5.716972 0.972490 3.449376 35 H 2.844579 2.359426 6.089888 3.348574 4.011807 36 H 2.442511 7.132035 10.548234 6.048770 6.850975 37 H 4.410665 8.648175 11.383416 6.625783 7.510041 38 H 6.753317 10.704442 12.722772 8.012575 9.057694 39 H 7.106753 9.643670 9.790063 5.760505 7.680818 40 H 4.914963 7.284166 7.969027 3.583802 5.777566 41 H 6.501529 4.497581 2.583818 2.247903 3.930480 42 H 8.764331 4.498189 2.587387 5.970213 5.890138 43 H 7.268925 2.557517 4.499190 5.745015 5.021903 44 H 3.696924 2.323571 6.410425 3.345464 2.051493 45 H 3.624514 3.890426 6.706640 2.569670 2.057497 46 H 4.224032 4.805365 5.410002 2.566730 5.213234 47 H 3.538533 4.577031 6.401583 3.903016 5.931651 48 H 4.648378 3.725030 4.678876 3.271168 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849096 6.687452 0.000000 9 N 9.805649 12.011498 7.606905 0.000000 10 C 1.318912 1.355953 6.150981 10.861362 0.000000 11 C 2.201429 1.318532 5.760389 11.720687 2.082834 12 C 2.440058 3.587216 3.289137 9.910617 3.467768 13 C 3.199067 4.419377 2.954248 9.961460 4.224320 14 C 4.643873 5.818384 2.463371 10.008408 5.715310 15 C 5.691593 6.888967 3.133204 10.287437 6.727054 16 C 4.971033 6.463248 1.301479 8.865703 6.188450 17 C 6.461802 8.097057 2.300805 7.744424 7.714562 18 C 5.739188 7.616712 1.376340 6.843816 7.043585 19 C 8.880913 11.094799 6.465150 1.159381 9.991054 20 C 6.218591 8.288063 2.455725 5.377842 7.513941 21 C 7.225970 9.252789 3.729505 4.819496 8.479193 22 C 7.968926 10.078063 4.867720 3.501292 9.177972 23 C 7.829006 10.035701 5.070851 2.586439 9.009765 24 C 6.910290 9.155368 4.228683 3.501696 8.107708 25 C 6.046721 8.245169 2.849258 4.820761 7.315520 26 C 3.623564 4.165871 4.410379 11.311537 4.260252 27 C 4.003090 4.542520 5.168123 11.526020 4.471441 28 C 4.965988 4.962066 6.510775 12.850496 5.126891 29 C 5.553699 5.069184 7.179012 13.910121 5.576002 30 C 5.283270 4.724726 6.658578 13.741108 5.402075 31 C 4.369103 4.260249 5.336458 12.503947 4.764593 32 H 2.094475 2.144663 6.881649 10.889351 1.077422 33 H 3.224400 2.146904 6.089127 12.468678 3.140440 34 H 3.495039 5.414622 1.963205 8.144248 4.741850 35 H 5.063998 5.867485 3.314917 10.914580 6.006608 36 H 7.349236 8.954238 3.340512 7.705568 8.580460 37 H 7.620930 9.509418 4.075700 5.620146 8.854144 38 H 8.837955 10.897312 5.825666 3.482905 10.014809 39 H 7.088959 9.347611 4.861877 3.484182 8.220955 40 H 5.505620 7.691198 2.492030 5.632209 6.768649 41 H 3.955867 4.916847 4.920320 10.751172 4.542604 42 H 6.465150 5.755082 8.247498 14.918049 6.341967 43 H 6.038510 5.194155 7.413554 14.630724 6.060816 44 H 3.283485 3.900030 3.763813 10.634435 4.106971 45 H 2.617376 4.195218 2.695262 8.931382 3.813711 46 H 5.622695 7.073851 2.924834 9.532037 6.710782 47 H 6.652369 7.841616 3.442829 10.485887 7.718577 48 H 5.881049 6.795666 4.132951 11.228278 6.761993 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438669 1.547836 0.000000 14 C 4.696116 2.528953 1.560259 0.000000 15 C 5.866531 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892061 2.503900 1.499627 2.477757 17 C 7.054498 4.644426 4.772429 3.903910 4.683074 18 C 6.703015 4.263460 4.238717 3.656583 4.326146 19 C 10.730402 8.836391 8.881905 8.881641 9.192131 20 C 7.544247 5.242685 5.250232 4.912804 5.438281 21 C 8.530584 6.309421 6.508933 6.131037 6.725381 22 C 9.484766 7.380773 7.568036 7.321336 7.829576 23 C 9.563874 7.548884 7.585631 7.508459 7.869315 24 C 8.698679 6.687476 6.542257 6.558385 6.808825 25 C 7.652908 5.487290 5.288050 5.200211 5.508630 26 C 3.288797 2.527654 1.516856 2.516160 3.004354 27 C 4.020764 3.635617 2.525752 3.555134 3.568257 28 C 4.601438 4.770868 3.793463 4.696252 4.572381 29 C 4.613966 5.106090 4.334195 5.072474 5.081265 30 C 3.982183 4.384109 3.832060 4.406651 4.702476 31 C 3.266577 3.082079 2.546940 3.133900 3.707958 32 H 3.122998 4.453790 5.119490 6.636142 7.564186 33 H 1.077247 2.824507 3.701150 4.708881 5.897325 34 H 4.702458 2.635682 1.919556 2.480675 3.010684 35 H 4.635085 2.753795 2.157521 1.089632 2.153933 36 H 7.919322 5.584703 5.822197 4.936929 5.688732 37 H 8.706286 6.488331 6.815155 6.306696 7.009519 38 H 10.310806 8.253315 8.534872 8.253698 8.805592 39 H 9.002458 7.132126 6.871147 7.025583 7.144505 40 H 7.110839 4.981032 4.553553 4.566517 4.737050 41 H 4.528567 3.894212 2.722211 3.780572 3.654790 42 H 5.437349 6.153090 5.413544 6.115785 6.037555 43 H 4.438183 5.042312 4.676272 5.095198 5.453684 44 H 2.639857 1.086321 2.183123 2.664017 4.134652 45 H 3.272769 1.087361 2.157214 2.846160 4.212744 46 H 6.182680 4.174695 2.771824 2.157773 1.088349 47 H 6.752667 4.686301 3.498573 2.163572 1.088366 48 H 5.818019 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586466 2.530831 1.466050 4.218461 0.000000 21 C 4.714123 3.015203 2.496380 3.708474 1.398864 22 C 5.964652 4.392497 3.763927 2.446765 2.417166 23 C 6.305766 5.195535 4.257386 1.427058 2.791404 24 C 5.521117 4.938255 3.753424 2.446632 2.417639 25 C 4.140474 3.761188 2.479056 3.709261 1.398247 26 C 3.835227 6.192053 5.723104 10.259293 6.735351 27 C 4.828305 7.188276 6.530945 10.535853 7.363995 28 C 6.071713 8.467171 7.875501 11.878836 8.740182 29 C 6.522821 8.911511 8.508117 12.900162 9.518457 30 C 5.828942 8.134686 7.910538 12.683247 9.047371 31 C 4.499867 6.781647 6.560177 11.427210 7.714890 32 H 7.058368 8.499397 7.730655 10.101951 8.036120 33 H 5.474568 7.183817 7.018292 11.441197 8.011343 34 H 2.471889 4.215852 3.205214 7.089148 3.804150 35 H 2.117586 4.259725 4.326702 9.774261 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825320 2.718731 2.721930 4.570631 2.155747 38 H 6.851520 5.050508 4.634701 2.667380 3.396670 39 H 6.157500 5.875941 4.619400 2.667713 3.397195 40 H 3.756135 4.032379 2.676904 4.580453 2.144324 41 H 4.848319 7.103302 6.269623 9.803118 6.921691 42 H 7.580030 9.971272 9.580135 13.922539 10.586931 43 H 6.474262 8.684002 8.601406 13.555831 9.809049 44 H 3.044825 4.662688 4.599755 9.536019 5.744228 45 H 2.631286 3.929409 3.454797 7.854720 4.314292 46 H 2.745179 4.782767 4.140808 8.473244 5.014673 47 H 2.699150 4.526634 4.395816 9.381838 5.560755 48 H 3.427842 5.713696 5.375107 10.150682 6.475192 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397462 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015686 9.054222 9.000451 7.886260 6.675560 27 C 8.707210 9.619753 9.370689 8.140694 7.048270 28 C 10.084184 11.001258 10.734303 9.485975 8.414383 29 C 10.820564 11.834409 11.695290 10.506542 9.357644 30 C 10.279463 11.387154 11.408387 10.317619 9.086616 31 C 8.923407 10.050462 10.127066 9.085916 7.826810 32 H 8.962048 9.525665 9.241090 8.344295 7.703684 33 H 8.978477 10.028882 10.215387 9.381197 8.253428 34 H 5.150206 6.028451 5.845087 4.704518 3.519364 35 H 6.802330 8.064111 8.377913 7.511606 6.139754 36 H 2.910028 4.235247 5.267263 5.288779 4.294035 37 H 1.080610 2.126042 3.378703 3.863162 3.393359 38 H 2.140145 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287259 9.088119 8.706882 7.420467 6.425487 42 H 11.895146 12.900338 12.735467 11.527313 10.398110 43 H 10.990089 12.148000 12.254035 11.213252 9.952410 44 H 6.707654 7.877580 8.207094 7.446329 6.198476 45 H 5.309645 6.355454 6.568301 5.797330 4.631504 46 H 6.363208 7.338824 7.212752 6.061556 4.841858 47 H 6.749457 7.894722 8.044397 7.084397 5.783846 48 H 7.780935 8.868513 8.852848 7.736674 6.467123 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817366 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140921 5.140073 5.716484 6.264057 6.259466 33 H 3.391246 4.303573 4.732838 4.444706 3.555414 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709452 3.938093 4.876509 4.949464 4.038496 36 H 7.235033 8.256946 9.529097 9.938335 9.113072 37 H 8.325922 9.154350 10.513661 11.135374 10.472050 38 H 10.034683 10.647043 12.029446 12.830518 12.335114 39 H 8.102645 8.174846 9.471861 10.586600 10.537709 40 H 5.847091 6.099526 7.447735 8.446285 8.271476 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896752 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898345 4.196985 5.175526 5.236270 4.262832 45 H 3.443814 4.433348 5.668925 6.124804 5.451843 46 H 3.360047 3.611985 4.716922 5.485411 5.324404 47 H 3.996065 4.611342 5.522889 5.913114 5.448202 48 H 2.664160 3.039033 3.795497 4.215041 3.950005 31 32 33 34 35 31 C 0.000000 32 H 5.720880 0.000000 33 H 2.930172 4.152622 0.000000 34 H 4.416303 5.385356 5.244211 0.000000 35 H 2.803853 7.005371 4.399698 3.489751 0.000000 36 H 7.763254 9.346607 8.018280 5.252171 5.199631 37 H 9.097935 9.410010 9.050684 5.697563 6.828509 38 H 10.983891 10.346260 10.833147 7.058346 8.936544 39 H 9.378714 8.349542 9.753860 4.965040 8.038296 40 H 7.068419 7.169706 7.725604 2.692887 5.585118 41 H 3.358287 5.065696 5.002586 3.154106 4.414041 42 H 3.376724 6.948006 5.218435 6.904252 5.946838 43 H 2.129348 6.938454 3.783378 6.532513 4.530009 44 H 2.971435 5.153167 2.542279 3.533465 2.451454 45 H 4.131067 4.681277 3.705977 2.394650 3.255372 46 H 4.353233 7.438341 6.390465 2.554065 3.054014 47 H 4.500982 8.580160 6.691446 3.838823 2.508829 48 H 3.199628 7.596583 5.773612 3.653537 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264127 0.000000 38 H 4.686510 2.449510 0.000000 39 H 6.303711 4.943407 4.291269 0.000000 40 H 4.768323 4.285667 4.942264 2.466163 0.000000 41 H 8.176557 8.845217 10.139112 7.350623 5.424768 42 H 10.993531 12.213393 13.901215 11.568675 9.467818 43 H 9.609604 11.098073 13.062262 11.487120 9.183528 44 H 5.522803 6.718543 8.684799 7.984288 5.778322 45 H 4.826146 5.501594 7.205793 6.319586 4.273333 46 H 5.800372 6.802815 8.359042 6.286954 3.970249 47 H 5.429783 6.937234 8.818643 7.498766 5.131906 48 H 6.718268 8.072711 9.857316 7.990399 5.624845 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656860 6.245737 4.714978 0.000000 45 H 4.478127 7.181689 6.118546 1.767179 0.000000 46 H 3.372015 6.437120 6.187967 4.651476 4.331316 47 H 4.720721 6.816602 6.074784 4.767086 4.906086 48 H 3.316138 5.104184 4.705448 4.427653 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389281 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974478050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575971881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3094 1550. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1098 588. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000084 0.000005411 0.000002063 2 9 0.000002765 0.000004130 0.000001975 3 9 -0.000002582 -0.000002196 -0.000001130 4 8 -0.000000959 -0.000001276 -0.000000571 5 7 0.000004370 -0.000001392 0.000000336 6 7 0.000004383 -0.000003502 -0.000000819 7 7 0.000007268 -0.000002932 -0.000000181 8 7 -0.000001394 0.000001124 0.000000309 9 7 -0.000003566 -0.000007235 -0.000003233 10 6 0.000005927 -0.000004381 -0.000000880 11 6 0.000006178 -0.000000943 0.000000336 12 6 0.000003036 0.000000633 0.000000612 13 6 0.000000247 0.000000879 0.000000400 14 6 -0.000001028 0.000003052 0.000000990 15 6 -0.000003849 0.000003230 0.000000705 16 6 -0.000000929 0.000003048 0.000001049 17 6 -0.000000179 0.000003833 0.000001440 18 6 -0.000001104 0.000001562 0.000000446 19 6 -0.000002938 -0.000005882 -0.000002352 20 6 -0.000001611 -0.000000272 -0.000000362 21 6 -0.000000881 -0.000000090 -0.000000209 22 6 -0.000001577 -0.000001793 -0.000000815 23 6 -0.000002689 -0.000003850 -0.000001839 24 6 -0.000003346 -0.000004059 -0.000002253 25 6 -0.000002892 -0.000002277 -0.000001254 26 6 0.000000136 0.000000849 0.000000385 27 6 -0.000001141 -0.000000763 -0.000000474 28 6 -0.000001252 -0.000000554 -0.000000539 29 6 0.000000022 0.000001031 0.000000469 30 6 0.000001382 0.000002673 0.000001201 31 6 0.000001470 0.000002561 0.000001085 32 1 0.000006260 -0.000006398 -0.000001563 33 1 0.000006518 0.000000904 0.000001152 34 1 -0.000001277 -0.000001116 -0.000000632 35 1 -0.000000092 0.000004568 0.000001707 36 1 0.000000082 0.000004564 0.000001727 37 1 0.000000111 0.000001427 0.000000544 38 1 -0.000000810 -0.000001742 -0.000000756 39 1 -0.000004254 -0.000005674 -0.000002690 40 1 -0.000003395 -0.000002460 -0.000001343 41 1 -0.000002127 -0.000002119 -0.000001051 42 1 -0.000000087 0.000001107 0.000000438 43 1 0.000002368 0.000004061 0.000001845 44 1 0.000003934 0.000002246 0.000001387 45 1 0.000002979 0.000000038 0.000000359 46 1 -0.000004809 0.000001723 0.000000014 47 1 -0.000004747 0.000004862 0.000001214 48 1 -0.000004001 0.000003391 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007268 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000058 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= 4.23D-11 DEPred=-1.01D-11 R=-4.20D+00 Trust test=-4.20D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-7.01887965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97148 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00001 0.00001 2.15073 A41 2.14660 -0.00000 0.00000 -0.00001 -0.00001 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 -0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 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-3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 -0.00000 0.00000 -0.00000 -0.00000 -3.07208 D13 0.08193 -0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34925 -0.00000 0.00000 -0.00005 -0.00005 -1.34930 D15 2.79538 -0.00000 0.00000 -0.00005 -0.00005 2.79533 D16 0.74830 -0.00000 0.00000 -0.00005 -0.00005 0.74824 D17 1.70621 -0.00000 0.00000 -0.00005 -0.00005 1.70616 D18 -0.43234 -0.00000 0.00000 -0.00005 -0.00005 -0.43239 D19 -2.47943 -0.00000 0.00000 -0.00005 -0.00005 -2.47948 D20 -0.00284 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D21 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00591 -0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D26 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D27 -3.13872 -0.00000 0.00000 -0.00001 -0.00001 -3.13873 D28 0.01059 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D29 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0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.759307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902434 8.102895 6.706431 2 9 0 -1.699289 11.030184 3.033302 3 9 0 2.320447 9.171559 -0.074977 4 8 0 1.177588 8.315623 4.491155 5 7 0 1.079822 11.286298 4.981165 6 7 0 2.364980 11.070304 5.328418 7 7 0 2.159987 13.023989 4.212445 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576363 4.014567 12.029164 10 6 0 2.968585 12.139616 4.847003 11 6 0 0.978612 12.447408 4.314585 12 6 0 0.046869 10.313656 5.240525 13 6 0 0.063545 9.133614 4.239018 14 6 0 -1.257824 8.318817 4.395546 15 6 0 -1.261705 7.089064 3.486864 16 6 0 -1.427503 7.895024 5.824003 17 6 0 -2.170435 7.374863 8.072041 18 6 0 -0.877055 7.027936 7.795432 19 6 0 2.820368 4.524927 11.313505 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208767 6.272157 10.078873 22 6 0 0.686833 5.661144 10.934425 23 6 0 1.889665 5.153214 10.432856 24 6 0 2.180742 5.263793 9.070524 25 6 0 1.275241 5.874543 8.223240 26 6 0 0.192235 9.629929 2.811445 27 6 0 1.221025 9.172608 1.994437 28 6 0 1.316981 9.629082 0.693066 29 6 0 0.422669 10.534025 0.153050 30 6 0 -0.605859 11.000336 0.960003 31 6 0 -0.699056 10.542212 2.258816 32 1 0 4.029053 12.289120 4.964868 33 1 0 0.039487 12.822846 3.943703 34 1 0 0.993770 7.855484 5.327947 35 1 0 -2.085065 8.974365 4.124942 36 1 0 -2.727308 7.232113 8.981719 37 1 0 -1.126465 6.675088 10.482846 38 1 0 0.465418 5.580136 11.988534 39 1 0 3.109649 4.870324 8.684112 40 1 0 1.494057 5.954959 7.169054 41 1 0 1.937974 8.466351 2.381141 42 1 0 0.532957 10.865620 -0.868454 43 1 0 -1.330840 11.713230 0.596381 44 1 0 -0.907610 10.831394 5.208773 45 1 0 0.198744 9.920700 6.242959 46 1 0 -0.410901 6.452191 3.721444 47 1 0 -2.176924 6.517081 3.627403 48 1 0 -1.196963 7.386875 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382282 3.403413 5.619239 3.012404 0.000000 6 N 6.200813 4.667703 5.727469 3.114350 1.348655 7 N 7.487672 4.501072 5.766190 4.817831 2.185693 8 N 2.551119 5.225418 7.391475 2.794644 4.523125 9 N 9.328489 12.568887 13.216737 9.004154 10.430009 10 C 7.363522 5.129268 5.784058 4.237596 2.076915 11 C 6.297479 3.289584 5.639146 4.140340 1.342665 12 C 3.966703 2.904189 5.893056 2.414998 1.442322 13 C 3.993437 2.856275 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789367 2.437290 3.822759 15 C 3.753059 3.991194 5.464002 2.909158 5.033136 16 C 1.731274 4.206079 7.104550 2.956329 4.300906 17 C 1.711941 6.242775 9.474705 4.991696 5.951219 18 C 2.538429 6.274707 8.761420 4.098529 5.466546 19 C 8.171747 11.458945 12.310103 7.975748 9.425719 20 C 3.975516 7.546845 9.489552 4.772252 6.241997 21 C 4.688369 8.631370 10.858367 6.109036 7.265584 22 C 6.059779 9.846213 11.670418 6.985902 8.199885 23 C 6.749153 10.108054 11.258207 6.768434 8.245696 24 C 6.283957 9.206191 9.946373 5.593801 7.362436 25 C 4.971843 7.897082 8.990171 4.460590 6.311603 26 C 5.203818 2.363852 3.615359 2.349413 2.870375 27 C 6.352172 3.613595 2.343332 2.640059 3.661717 28 C 7.502884 4.066654 1.343935 4.021204 4.603303 29 C 7.740381 3.611749 2.347312 4.930554 4.930361 30 C 6.833071 2.344152 3.602620 4.780941 4.369557 31 C 5.530500 1.355880 4.054957 3.669173 3.336054 32 H 8.282695 6.174931 6.167541 4.913648 3.115106 33 H 6.210113 2.658160 5.889352 4.680816 2.125935 34 H 4.140269 4.753596 5.716967 0.972490 3.449370 35 H 2.844580 2.359426 6.089889 3.348575 4.011815 36 H 2.442512 7.132029 10.548224 6.048749 6.850919 37 H 4.410670 8.648161 11.383374 6.625736 7.509958 38 H 6.753321 10.704446 12.722726 8.012538 9.057649 39 H 7.106748 9.643724 9.790052 5.760541 7.680934 40 H 4.914954 7.284216 7.969029 3.583857 5.777684 41 H 6.501522 4.497581 2.583819 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890167 43 H 7.268916 2.557516 4.499190 5.745015 5.021940 44 H 3.696892 2.323563 6.410415 3.345464 2.051495 45 H 3.624434 3.890421 6.706650 2.569674 2.057494 46 H 4.224063 4.805362 5.409995 2.566735 5.213228 47 H 3.538585 4.577028 6.401579 3.903020 5.931652 48 H 4.648407 3.725024 4.678873 3.271174 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849087 6.687458 0.000000 9 N 9.805655 12.011532 7.606901 0.000000 10 C 1.318912 1.355953 6.150973 10.861365 0.000000 11 C 2.201429 1.318532 5.760408 11.720745 2.082834 12 C 2.440057 3.587216 3.289165 9.910674 3.467767 13 C 3.199089 4.419366 2.954257 9.961472 4.224329 14 C 4.643882 5.818385 2.463368 10.008399 5.715317 15 C 5.691612 6.888961 3.133180 10.287387 6.727066 16 C 4.971009 6.463241 1.301480 8.865701 6.188431 17 C 6.461713 8.097015 2.300805 7.744424 7.714484 18 C 5.739137 7.616697 1.376340 6.843815 7.043540 19 C 8.880912 11.094828 6.465147 1.159381 9.991051 20 C 6.218553 8.288061 2.455723 5.377841 7.513906 21 C 7.225871 9.252741 3.729501 4.819498 8.479098 22 C 7.968846 10.078030 4.867716 3.501293 9.177892 23 C 7.828995 10.035720 5.070848 2.586439 9.009752 24 C 6.910345 9.155436 4.228681 3.501696 8.107760 25 C 6.046772 8.245230 2.849257 4.820761 7.315568 26 C 3.623624 4.165872 4.410382 11.311541 4.260298 27 C 4.003163 4.542504 5.168118 11.526003 4.471492 28 C 4.966076 4.962064 6.510768 12.850475 5.126965 29 C 5.553792 5.069209 7.179009 13.910112 5.576093 30 C 5.283354 4.724770 6.658581 13.741116 5.402164 31 C 4.369171 4.260283 5.336465 12.503962 4.764662 32 H 2.094474 2.144663 6.881631 10.889327 1.077422 33 H 3.224400 2.146904 6.089158 12.468759 3.140440 34 H 3.495037 5.414596 1.963201 8.144246 4.741834 35 H 5.064012 5.867502 3.314919 10.914582 6.006627 36 H 7.349130 8.954187 3.340512 7.705569 8.580365 37 H 7.620777 9.509324 4.075694 5.620148 8.853995 38 H 8.837840 10.897251 5.825662 3.482906 10.014694 39 H 7.089074 9.347723 4.861876 3.484181 8.221066 40 H 5.505743 7.691306 2.492031 5.632210 6.768762 41 H 3.955926 4.916810 4.920310 10.751142 4.542633 42 H 6.465248 5.755112 8.247494 14.918036 6.342065 43 H 6.038593 5.194215 7.413560 14.630741 6.060911 44 H 3.283480 3.900038 3.763860 10.634514 4.106971 45 H 2.617356 4.195219 2.695290 8.931455 3.813699 46 H 5.622708 7.073830 2.924803 9.531972 6.710783 47 H 6.652382 7.841614 3.442800 10.485823 7.718587 48 H 5.881086 6.795664 4.132931 11.228227 6.762022 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438647 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866515 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054480 4.644397 4.772414 3.903911 4.683088 18 C 6.703020 4.263466 4.238714 3.656581 4.326136 19 C 10.730455 8.836445 8.881917 8.881633 9.192085 20 C 7.544268 5.242711 5.250235 4.912799 5.438256 21 C 8.530570 6.309412 6.508917 6.131031 6.725370 22 C 9.484767 7.380780 7.568026 7.321329 7.829554 23 C 9.563918 7.548931 7.585640 7.508451 7.869273 24 C 8.698759 6.687557 6.542285 6.558378 6.808767 25 C 7.652982 5.487368 5.288079 5.200205 5.508576 26 C 3.288770 2.527656 1.516856 2.516160 3.004352 27 C 4.020718 3.635619 2.525752 3.555134 3.568255 28 C 4.601397 4.770871 3.793463 4.696251 4.572376 29 C 4.613944 5.106094 4.334196 5.072472 5.081259 30 C 3.982183 4.384114 3.832061 4.406650 4.702469 31 C 3.266577 3.082083 2.546941 3.133899 3.707953 32 H 3.122998 4.453789 5.119506 6.636152 7.564206 33 H 1.077247 2.824506 3.701111 4.708870 5.897293 34 H 4.702436 2.635692 1.919558 2.480670 3.010673 35 H 4.635096 2.753792 2.157521 1.089632 2.153933 36 H 7.919299 5.584667 5.822180 4.936931 5.688751 37 H 8.706232 6.488283 6.815121 6.306689 7.009524 38 H 10.310785 8.253304 8.534853 8.253690 8.805578 39 H 9.002572 7.132235 6.871190 7.025576 7.144433 40 H 7.110948 4.981146 4.553606 4.566511 4.736976 41 H 4.528509 3.894213 2.722211 3.780572 3.654790 42 H 5.437329 6.153094 5.413544 6.115783 6.037548 43 H 4.438200 5.042317 4.676273 5.095196 5.453676 44 H 2.639869 1.086321 2.183123 2.664026 4.134658 45 H 3.272778 1.087361 2.157212 2.846147 4.212735 46 H 6.182653 4.174695 2.771824 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818001 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140471 3.761184 2.479054 3.709261 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828302 7.188265 6.530934 10.535837 7.363983 28 C 6.071710 8.467162 7.875491 11.878817 8.740168 29 C 6.522819 8.911504 8.508111 12.900154 9.518451 30 C 5.828941 8.134681 7.910538 12.683255 9.047374 31 C 4.499867 6.781640 6.560179 11.427225 7.714896 32 H 7.058342 8.499300 7.730592 10.101921 8.036063 33 H 5.474579 7.183832 7.018323 11.441273 8.011389 34 H 2.471881 4.215832 3.205200 7.089145 3.804140 35 H 2.117587 4.259728 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848314 7.103289 6.269608 9.803090 6.921670 42 H 7.580028 9.971266 9.580129 13.922527 10.586922 43 H 6.474262 8.683999 8.601409 13.555846 9.809057 44 H 3.044842 4.662686 4.599787 9.536095 5.744278 45 H 2.631266 3.929355 3.454794 7.854790 4.314321 46 H 2.745178 4.782779 4.140792 8.473183 5.014639 47 H 2.699150 4.526658 4.395805 9.381779 5.560725 48 H 3.427843 5.713709 5.375098 10.150635 6.475169 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054208 9.000452 7.886277 6.675578 27 C 8.707182 9.619726 9.370673 8.140694 7.048273 28 C 10.084157 11.001230 10.734284 9.485970 8.414382 29 C 10.820545 11.834391 11.695282 10.506546 9.357650 30 C 10.279453 11.387147 11.408392 10.317636 9.086633 31 C 8.923399 10.050458 10.127078 9.085941 7.826834 32 H 8.961921 9.525551 9.241052 8.344333 7.703718 33 H 8.978500 10.028920 10.215455 9.381287 8.253510 34 H 5.150177 6.028427 5.845082 4.704535 3.519385 35 H 6.802332 8.064113 8.377915 7.511607 6.139755 36 H 2.910036 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287223 9.088081 8.706855 7.420456 6.425481 42 H 11.895126 12.900318 12.735456 11.527313 10.398112 43 H 10.990085 12.148000 12.254048 11.213275 9.952431 44 H 6.707675 7.877616 8.207163 7.446424 6.198566 45 H 5.309630 6.355463 6.568362 5.797433 4.631603 46 H 6.363189 7.338792 7.212696 6.061481 4.841788 47 H 6.749452 7.894702 8.044344 7.084318 5.783772 48 H 7.780922 8.868490 8.852806 7.736618 6.467073 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140982 5.140149 5.716592 6.264181 6.259578 33 H 3.391174 4.303477 4.732733 4.444613 3.555345 34 H 3.181806 3.591483 4.973151 5.854938 5.614966 35 H 2.709453 3.938095 4.876510 4.949464 4.038496 36 H 7.235021 8.256935 9.529087 9.938329 9.113067 37 H 8.325890 9.154311 10.513625 11.135345 10.472027 38 H 10.034660 10.647008 12.029411 12.830492 12.335100 39 H 8.102676 8.174858 9.471866 10.586614 10.537737 40 H 5.847127 6.099547 7.447748 8.446303 8.271505 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175517 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360043 3.611981 4.716915 5.485403 5.324396 47 H 3.996064 4.611340 5.522885 5.913108 5.448196 48 H 2.664158 3.039032 3.795493 4.215034 3.949996 31 32 33 34 35 31 C 0.000000 32 H 5.720963 0.000000 33 H 2.930117 4.152623 0.000000 34 H 4.416303 5.385342 5.244185 0.000000 35 H 2.803854 7.005393 4.399702 3.489748 0.000000 36 H 7.763246 9.346488 8.018296 5.252149 5.199635 37 H 9.097912 9.409826 9.050678 5.697519 6.828509 38 H 10.983880 10.346103 10.833170 7.058313 8.936545 39 H 9.378752 8.349648 9.753972 4.965075 8.038298 40 H 7.068457 7.169815 7.725706 2.692946 5.585118 41 H 3.358287 5.065750 5.002489 3.154100 4.414042 42 H 3.376723 6.948142 5.218342 6.904249 5.946839 43 H 2.129348 6.938571 3.783333 6.532513 4.530009 44 H 2.971425 5.153165 2.542298 3.533481 2.451458 45 H 4.131067 4.681261 3.705994 2.394667 3.255354 46 H 4.353228 7.438349 6.390422 2.554052 3.054014 47 H 4.500978 8.580175 6.691427 3.838811 2.508830 48 H 3.199621 7.596625 5.773565 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264146 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176542 8.845171 10.139066 7.350625 5.424783 42 H 10.993526 12.213364 13.901188 11.568683 9.467832 43 H 9.609601 11.098055 13.062256 11.487153 9.183559 44 H 5.522794 6.718529 8.684819 7.984405 5.778437 45 H 4.826084 5.501529 7.205779 6.319723 4.273475 46 H 5.800389 6.802813 8.359018 6.286863 3.970153 47 H 5.429815 6.937257 8.818637 7.498665 5.131801 48 H 6.718286 8.072714 9.857301 7.990330 5.624778 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714967 0.000000 45 H 4.478135 7.181696 6.118548 1.767180 0.000000 46 H 3.372013 6.437110 6.187959 4.651483 4.331311 47 H 4.720721 6.816595 6.074777 4.767094 4.906073 48 H 3.316140 5.104176 4.705438 4.427654 4.776656 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971479841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572973752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000022 0.000025 -0.000028 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2165 1105. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2681 2541. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000119 0.000005423 0.000002029 2 9 0.000002852 0.000004161 0.000001846 3 9 -0.000002450 -0.000002246 -0.000001254 4 8 -0.000001127 -0.000001243 -0.000000654 5 7 0.000004873 -0.000001029 -0.000000164 6 7 0.000004241 -0.000003490 -0.000000626 7 7 0.000006974 -0.000002832 -0.000000213 8 7 -0.000001467 0.000001281 0.000000211 9 7 -0.000003632 -0.000007190 -0.000003222 10 6 0.000006057 -0.000004711 -0.000000965 11 6 0.000005968 -0.000000885 0.000000821 12 6 0.000003031 0.000000489 0.000000587 13 6 0.000000295 0.000000661 0.000000181 14 6 -0.000001150 0.000003037 0.000001062 15 6 -0.000003824 0.000003317 0.000000759 16 6 -0.000000765 0.000002963 0.000000973 17 6 -0.000000387 0.000003740 0.000001347 18 6 -0.000001017 0.000001621 0.000000530 19 6 -0.000003056 -0.000005753 -0.000002587 20 6 -0.000001579 -0.000000303 -0.000000279 21 6 -0.000000892 -0.000000124 -0.000000178 22 6 -0.000001353 -0.000001924 -0.000000945 23 6 -0.000002680 -0.000003874 -0.000001867 24 6 -0.000003282 -0.000004109 -0.000001876 25 6 -0.000002834 -0.000002279 -0.000001229 26 6 0.000000194 0.000000924 0.000000309 27 6 -0.000001234 -0.000000723 -0.000000351 28 6 -0.000001222 -0.000000695 -0.000000188 29 6 -0.000000025 0.000001150 0.000000306 30 6 0.000001322 0.000002724 0.000001243 31 6 0.000001430 0.000002500 0.000001283 32 1 0.000006350 -0.000006360 -0.000001615 33 1 0.000006590 0.000000840 0.000001214 34 1 -0.000001227 -0.000001147 -0.000000544 35 1 -0.000000096 0.000004552 0.000001735 36 1 0.000000056 0.000004591 0.000001749 37 1 0.000000083 0.000001381 0.000000550 38 1 -0.000000842 -0.000001755 -0.000000756 39 1 -0.000004290 -0.000005616 -0.000002692 40 1 -0.000003364 -0.000002426 -0.000001378 41 1 -0.000002164 -0.000002100 -0.000001132 42 1 -0.000000098 0.000001133 0.000000376 43 1 0.000002384 0.000004059 0.000001840 44 1 0.000003854 0.000002220 0.000001332 45 1 0.000002970 0.000000119 0.000000458 46 1 -0.000004802 0.000001705 0.000000017 47 1 -0.000004757 0.000004822 0.000001191 48 1 -0.000004026 0.000003401 0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007190 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000055 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= 4.09D-12 DEPred=-4.76D-11 R=-8.60D-02 Trust test=-8.60D-02 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.12924030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52068 0.47932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 0.00000 2.05481 R21 2.94846 0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.046124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902444 8.102868 6.706420 2 9 0 -1.699274 11.030196 3.033320 3 9 0 2.320433 9.171559 -0.074989 4 8 0 1.177584 8.315600 4.491142 5 7 0 1.079838 11.286284 4.981159 6 7 0 2.365005 11.070277 5.328369 7 7 0 2.159987 13.023987 4.212446 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576366 4.014607 12.029188 10 6 0 2.968600 12.139597 4.846959 11 6 0 0.978612 12.447410 4.314610 12 6 0 0.046889 10.313641 5.240529 13 6 0 0.063548 9.133603 4.239015 14 6 0 -1.257827 8.318817 4.395545 15 6 0 -1.261722 7.089068 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170447 7.374837 8.072030 18 6 0 -0.877060 7.027927 7.795429 19 6 0 2.820370 4.524958 11.313523 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208788 6.272131 10.078869 22 6 0 0.686814 5.661129 10.934427 23 6 0 1.889665 5.153234 10.432869 24 6 0 2.180759 5.263837 9.070542 25 6 0 1.275256 5.874577 8.223253 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221020 9.172602 1.994430 28 6 0 1.316974 9.629085 0.693062 29 6 0 0.422667 10.534040 0.153056 30 6 0 -0.605852 11.000355 0.960017 31 6 0 -0.699048 10.542222 2.258826 32 1 0 4.029073 12.289093 4.964793 33 1 0 0.039478 12.822860 3.943765 34 1 0 0.993770 7.855466 5.327937 35 1 0 -2.085064 8.974373 4.124948 36 1 0 -2.727324 7.232077 8.981704 37 1 0 -1.126502 6.675034 10.482835 38 1 0 0.465385 5.580102 11.988531 39 1 0 3.109681 4.870395 8.684139 40 1 0 1.494086 5.955011 7.169072 41 1 0 1.937964 8.466337 2.381125 42 1 0 0.532954 10.865642 -0.868446 43 1 0 -1.330828 11.713258 0.596403 44 1 0 -0.907591 10.831380 5.208792 45 1 0 0.198775 9.920680 6.242959 46 1 0 -0.410922 6.452187 3.721431 47 1 0 -2.176945 6.517093 3.627396 48 1 0 -1.196981 7.386885 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848560 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647509 4.215518 4.784174 0.000000 5 N 5.382308 3.403398 5.619232 3.012414 0.000000 6 N 6.200852 4.667678 5.727425 3.114348 1.348655 7 N 7.487692 4.501048 5.766198 4.817852 2.185693 8 N 2.551119 5.225411 7.391480 2.794644 4.523118 9 N 9.328490 12.568870 13.216755 9.004156 10.429988 10 C 7.363555 5.129240 5.784024 4.237605 2.076915 11 C 6.297492 3.289570 5.639172 4.140363 1.342665 12 C 3.966726 2.904188 5.893054 2.414999 1.442322 13 C 3.993446 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753044 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300910 17 C 1.711941 6.242776 9.474710 4.991704 5.951240 18 C 2.538429 6.274702 8.761427 4.098534 5.466551 19 C 8.171747 11.458930 12.310119 7.975751 9.425700 20 C 3.975516 7.546836 9.489562 4.772256 6.241994 21 C 4.688368 8.631367 10.858383 6.109050 7.265599 22 C 6.059778 9.846206 11.670435 6.985914 8.199892 23 C 6.749153 10.108041 11.258222 6.768436 8.245681 24 C 6.283958 9.206172 9.946383 5.593793 7.362401 25 C 4.971845 7.897065 8.990178 4.460581 6.311571 26 C 5.203824 2.363852 3.615359 2.349413 2.870368 27 C 6.352175 3.613594 2.343332 2.640059 3.661712 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740384 3.611749 2.347312 4.930554 4.930348 30 C 6.833075 2.344152 3.602621 4.780941 4.369542 31 C 5.530505 1.355880 4.054957 3.669173 3.336040 32 H 8.282734 6.174898 6.167485 4.913653 3.115106 33 H 6.210113 2.658160 5.889409 4.680844 2.125935 34 H 4.140279 4.753595 5.716970 0.972490 3.449373 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442512 7.132031 10.548229 6.048759 6.850944 37 H 4.410667 8.648165 11.383393 6.625757 7.509993 38 H 6.753319 10.704442 12.722747 8.012554 9.057667 39 H 7.106750 9.643700 9.790058 5.760526 7.680882 40 H 4.914958 7.284194 7.969030 3.583833 5.777632 41 H 6.501525 4.497581 2.583818 2.247903 3.930479 42 H 8.764329 4.498188 2.587387 5.970213 5.890153 43 H 7.268920 2.557516 4.499190 5.745015 5.021922 44 H 3.696906 2.323567 6.410420 3.345464 2.051494 45 H 3.624472 3.890424 6.706645 2.569672 2.057495 46 H 4.224048 4.805364 5.409999 2.566733 5.213231 47 H 3.538561 4.577029 6.401582 3.903018 5.931652 48 H 4.648394 3.725027 4.678875 3.271171 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849092 6.687455 0.000000 9 N 9.805653 12.011516 7.606903 0.000000 10 C 1.318912 1.355953 6.150977 10.861365 0.000000 11 C 2.201429 1.318532 5.760399 11.720717 2.082834 12 C 2.440057 3.587216 3.289151 9.910647 3.467768 13 C 3.199078 4.419372 2.954253 9.961466 4.224325 14 C 4.643878 5.818385 2.463369 10.008404 5.715314 15 C 5.691602 6.888965 3.133191 10.287411 6.727060 16 C 4.971020 6.463244 1.301480 8.865702 6.188440 17 C 6.461755 8.097033 2.300805 7.744424 7.714521 18 C 5.739161 7.616704 1.376340 6.843816 7.043561 19 C 8.880913 11.094814 6.465149 1.159381 9.991054 20 C 6.218572 8.288061 2.455724 5.377841 7.513923 21 C 7.225916 9.252761 3.729503 4.819497 8.479141 22 C 7.968882 10.078043 4.867717 3.501293 9.177928 23 C 7.829001 10.035711 5.070850 2.586439 9.009759 24 C 6.910322 9.155406 4.228682 3.501696 8.107738 25 C 6.046751 8.245204 2.849258 4.820761 7.315548 26 C 3.623594 4.165872 4.410381 11.311539 4.260276 27 C 4.003127 4.542513 5.168120 11.526011 4.471467 28 C 4.966032 4.962066 6.510771 12.850485 5.126928 29 C 5.553746 5.069198 7.179011 13.910116 5.576048 30 C 5.283312 4.724749 6.658580 13.741112 5.402120 31 C 4.369137 4.260267 5.336462 12.503955 4.764628 32 H 2.094474 2.144663 6.881640 10.889340 1.077422 33 H 3.224400 2.146904 6.089142 12.468720 3.140440 34 H 3.495038 5.414609 1.963203 8.144247 4.741842 35 H 5.064005 5.867494 3.314918 10.914581 6.006618 36 H 7.349180 8.954209 3.340512 7.705569 8.580409 37 H 7.620846 9.509363 4.075697 5.620147 8.854061 38 H 8.837892 10.897276 5.825664 3.482906 10.014745 39 H 7.089024 9.347675 4.861877 3.484182 8.221018 40 H 5.505690 7.691260 2.492031 5.632210 6.768714 41 H 3.955896 4.916829 4.920315 10.751157 4.542619 42 H 6.465199 5.755098 8.247496 14.918042 6.342017 43 H 6.038552 5.194186 7.413557 14.630733 6.060864 44 H 3.283482 3.900034 3.763837 10.634476 4.106971 45 H 2.617366 4.195218 2.695276 8.931420 3.813705 46 H 5.622702 7.073841 2.924818 9.532003 6.710783 47 H 6.652376 7.841616 3.442814 10.485854 7.718582 48 H 5.881068 6.795666 4.132941 11.228251 6.762008 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438658 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054486 4.644410 4.772421 3.903910 4.683082 18 C 6.703016 4.263463 4.238715 3.656582 4.326141 19 C 10.730429 8.836419 8.881911 8.881637 9.192107 20 C 7.544257 5.242698 5.250234 4.912801 5.438268 21 C 8.530573 6.309414 6.508923 6.131034 6.725376 22 C 9.484763 7.380775 7.568030 7.321332 7.829565 23 C 9.563896 7.548908 7.585635 7.508455 7.869293 24 C 8.698723 6.687520 6.542272 6.558382 6.808795 25 C 7.652949 5.487332 5.288066 5.200208 5.508601 26 C 3.288784 2.527655 1.516856 2.516161 3.004353 27 C 4.020742 3.635618 2.525752 3.555135 3.568257 28 C 4.601419 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832060 4.406651 4.702473 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119498 6.636147 7.564196 33 H 1.077247 2.824507 3.701131 4.708876 5.897310 34 H 4.702447 2.635687 1.919557 2.480672 3.010678 35 H 4.635090 2.753794 2.157521 1.089632 2.153933 36 H 7.919307 5.584683 5.822188 4.936930 5.688742 37 H 8.706252 6.488302 6.815135 6.306692 7.009523 38 H 10.310790 8.253306 8.534861 8.253693 8.805586 39 H 9.002521 7.132185 6.871171 7.025580 7.144467 40 H 7.110900 4.981095 4.553583 4.566514 4.737010 41 H 4.528539 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037552 43 H 4.438193 5.042315 4.676272 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134655 45 H 3.272773 1.087361 2.157213 2.846153 4.212739 46 H 6.182667 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140473 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192048 5.723102 10.259294 6.735350 27 C 4.828303 7.188270 6.530939 10.535844 7.363989 28 C 6.071712 8.467167 7.875496 11.878826 8.740175 29 C 6.522820 8.911507 8.508114 12.900158 9.518454 30 C 5.828942 8.134683 7.910538 12.683251 9.047372 31 C 4.499867 6.781643 6.560178 11.427218 7.714893 32 H 7.058355 8.499346 7.730622 10.101937 8.036090 33 H 5.474573 7.183823 7.018306 11.441236 8.011366 34 H 2.471885 4.215841 3.205206 7.089146 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756133 4.032374 2.676902 4.580454 2.144324 41 H 4.848316 7.103295 6.269615 9.803104 6.921680 42 H 7.580029 9.971269 9.580132 13.922533 10.586926 43 H 6.474262 8.684000 8.601407 13.555839 9.809053 44 H 3.044833 4.662685 4.599770 9.536058 5.744253 45 H 2.631276 3.929380 3.454795 7.854756 4.314306 46 H 2.745178 4.782773 4.140800 8.473212 5.014655 47 H 2.699150 4.526648 4.395811 9.381808 5.560740 48 H 3.427842 5.713703 5.375102 10.150657 6.475180 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015676 9.054214 9.000451 7.886270 6.675570 27 C 8.707195 9.619738 9.370681 8.140695 7.048272 28 C 10.084169 11.001242 10.734293 9.485973 8.414383 29 C 10.820553 11.834399 11.695285 10.506545 9.357648 30 C 10.279456 11.387149 11.408389 10.317629 9.086625 31 C 8.923402 10.050459 10.127072 9.085929 7.826824 32 H 8.961979 9.525604 9.241071 8.344319 7.703706 33 H 8.978485 10.028898 10.215421 9.381246 8.253472 34 H 5.150189 6.028438 5.845084 4.704527 3.519376 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287240 9.088098 8.706868 7.420462 6.425485 42 H 11.895135 12.900327 12.735461 11.527314 10.398111 43 H 10.990086 12.147999 12.254042 11.213265 9.952422 44 H 6.707662 7.877596 8.207129 7.446379 6.198524 45 H 5.309634 6.355456 6.568332 5.797385 4.631557 46 H 6.363199 7.338808 7.212723 6.061516 4.841821 47 H 6.749456 7.894713 8.044370 7.084355 5.783807 48 H 7.780929 8.868501 8.852826 7.736644 6.467096 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140952 5.140111 5.716538 6.264119 6.259522 33 H 3.391210 4.303526 4.732786 4.444661 3.555381 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235027 8.256940 9.529092 9.938332 9.113069 37 H 8.325904 9.154328 10.513641 11.135357 10.472036 38 H 10.034670 10.647023 12.029426 12.830503 12.335105 39 H 8.102663 8.174853 9.471865 10.586609 10.537725 40 H 5.847112 6.099539 7.447743 8.446296 8.271493 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360045 3.611984 4.716919 5.485408 5.324400 47 H 3.996064 4.611341 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795495 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720922 0.000000 33 H 2.930145 4.152623 0.000000 34 H 4.416303 5.385349 5.244198 0.000000 35 H 2.803854 7.005382 4.399700 3.489750 0.000000 36 H 7.763250 9.346544 8.018285 5.252159 5.199633 37 H 9.097921 9.409909 9.050675 5.697538 6.828508 38 H 10.983884 10.346175 10.833154 7.058327 8.936544 39 H 9.378735 8.349604 9.753922 4.965060 8.038298 40 H 7.068440 7.169769 7.725661 2.692920 5.585119 41 H 3.358287 5.065723 5.002538 3.154103 4.414042 42 H 3.376724 6.948075 5.218390 6.904250 5.946839 43 H 2.129348 6.938513 3.783357 6.532513 4.530009 44 H 2.971430 5.153166 2.542288 3.533473 2.451456 45 H 4.131067 4.681269 3.705985 2.394659 3.255363 46 H 4.353231 7.438346 6.390444 2.554059 3.054014 47 H 4.500980 8.580168 6.691436 3.838817 2.508829 48 H 3.199624 7.596604 5.773589 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264138 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768317 4.285667 4.942264 2.466165 0.000000 41 H 8.176549 8.845191 10.139087 7.350626 5.424778 42 H 10.993528 12.213376 13.901200 11.568681 9.467827 43 H 9.609602 11.098061 13.062257 11.487139 9.183546 44 H 5.522797 6.718531 8.684806 7.984351 5.778384 45 H 4.826112 5.501556 7.205782 6.319660 4.273411 46 H 5.800381 6.802815 8.359030 6.286905 3.970197 47 H 5.429801 6.937248 8.818642 7.498712 5.131849 48 H 6.718278 8.072713 9.857309 7.990362 5.624808 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767179 0.000000 46 H 3.372015 6.437116 6.187964 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767090 4.906080 48 H 3.316140 5.104181 4.705443 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973026694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574520572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1363 9. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 -0.000000034 0.000005458 0.000002103 2 9 0.000002721 0.000004165 0.000001979 3 9 -0.000002581 -0.000002194 -0.000001118 4 8 -0.000000964 -0.000001268 -0.000000650 5 7 0.000004315 -0.000001375 0.000000172 6 7 0.000004700 -0.000003546 -0.000000605 7 7 0.000007180 -0.000003197 -0.000000093 8 7 -0.000001406 0.000001083 0.000000479 9 7 -0.000003599 -0.000007220 -0.000003244 10 6 0.000005792 -0.000004239 -0.000001030 11 6 0.000006345 -0.000000537 0.000000315 12 6 0.000002933 0.000000428 0.000000611 13 6 0.000000298 0.000000721 0.000000447 14 6 -0.000001054 0.000003037 0.000000930 15 6 -0.000003842 0.000003251 0.000000716 16 6 -0.000000789 0.000002993 0.000001081 17 6 -0.000000140 0.000003764 0.000001399 18 6 -0.000001070 0.000001637 0.000000342 19 6 -0.000002905 -0.000005883 -0.000002357 20 6 -0.000001629 -0.000000264 -0.000000357 21 6 -0.000000870 -0.000000082 -0.000000271 22 6 -0.000001550 -0.000001805 -0.000000828 23 6 -0.000002725 -0.000003836 -0.000001882 24 6 -0.000003318 -0.000004081 -0.000002196 25 6 -0.000002938 -0.000002260 -0.000001228 26 6 0.000000143 0.000000860 0.000000463 27 6 -0.000001005 -0.000000803 -0.000000595 28 6 -0.000001306 -0.000000525 -0.000000479 29 6 0.000000035 0.000001020 0.000000485 30 6 0.000001463 0.000002658 0.000001092 31 6 0.000001357 0.000002674 0.000001041 32 1 0.000006222 -0.000006421 -0.000001563 33 1 0.000006495 0.000000843 0.000001162 34 1 -0.000001302 -0.000001133 -0.000000577 35 1 -0.000000133 0.000004609 0.000001702 36 1 0.000000077 0.000004594 0.000001703 37 1 0.000000114 0.000001416 0.000000560 38 1 -0.000000807 -0.000001741 -0.000000740 39 1 -0.000004259 -0.000005679 -0.000002685 40 1 -0.000003380 -0.000002469 -0.000001335 41 1 -0.000002136 -0.000002119 -0.000001049 42 1 -0.000000105 0.000001105 0.000000461 43 1 0.000002369 0.000004045 0.000001864 44 1 0.000003851 0.000002280 0.000001350 45 1 0.000002990 0.000000053 0.000000442 46 1 -0.000004790 0.000001717 0.000000028 47 1 -0.000004752 0.000004855 0.000001213 48 1 -0.000004010 0.000003409 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007220 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000070 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= -5.96D-11 DEPred=-3.05D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-8.48245542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48768 0.51232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 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0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D98 -3.13371 0.00000 0.00000 -0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 -0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 0.00000 -0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 -0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 -0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 -0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12256 0.00000 -0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 -0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 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 0.000017 0.000004 NO Predicted change in Energy=-2.192544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902437 8.102884 6.706426 2 9 0 -1.699282 11.030188 3.033310 3 9 0 2.320444 9.171561 -0.074981 4 8 0 1.177586 8.315611 4.491149 5 7 0 1.079827 11.286292 4.981162 6 7 0 2.364991 11.070293 5.328391 7 7 0 2.159981 13.023992 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576363 4.014583 12.029175 10 6 0 2.968589 12.139610 4.846979 11 6 0 0.978607 12.447411 4.314600 12 6 0 0.046878 10.313648 5.240527 13 6 0 0.063547 9.133608 4.239016 14 6 0 -1.257825 8.318816 4.395545 15 6 0 -1.261712 7.089065 3.486860 16 6 0 -1.427503 7.895021 5.824002 17 6 0 -2.170439 7.374853 8.072036 18 6 0 -0.877057 7.027932 7.795431 19 6 0 2.820369 4.524939 11.313513 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208774 6.272150 10.078872 22 6 0 0.686827 5.661142 10.934427 23 6 0 1.889665 5.153222 10.432862 24 6 0 2.180747 5.263806 9.070531 25 6 0 1.275245 5.874553 8.223245 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221025 9.172605 1.994434 28 6 0 1.316981 9.629085 0.693065 29 6 0 0.422671 10.534033 0.153053 30 6 0 -0.605854 11.000345 0.960010 31 6 0 -0.699051 10.542216 2.258821 32 1 0 4.029059 12.289112 4.964827 33 1 0 0.039477 12.822854 3.943738 34 1 0 0.993770 7.855475 5.327942 35 1 0 -2.085064 8.974368 4.124944 36 1 0 -2.727314 7.232100 8.981713 37 1 0 -1.126477 6.675073 10.482843 38 1 0 0.465408 5.580129 11.988535 39 1 0 3.109658 4.870345 8.684122 40 1 0 1.494065 5.954973 7.169060 41 1 0 1.937971 8.466345 2.381134 42 1 0 0.532959 10.865632 -0.868449 43 1 0 -1.330833 11.713243 0.596392 44 1 0 -0.907602 10.831385 5.208782 45 1 0 0.198759 9.920690 6.242959 46 1 0 -0.410911 6.452188 3.721438 47 1 0 -2.176934 6.517086 3.627399 48 1 0 -1.196970 7.386879 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848554 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647505 4.215518 4.784174 0.000000 5 N 5.382291 3.403405 5.619234 3.012410 0.000000 6 N 6.200831 4.667689 5.727442 3.114350 1.348655 7 N 7.487678 4.501058 5.766195 4.817845 2.185693 8 N 2.551119 5.225415 7.391478 2.794644 4.523123 9 N 9.328490 12.568880 13.216745 9.004155 10.430002 10 C 7.363535 5.129252 5.784038 4.237603 2.076915 11 C 6.297480 3.289576 5.639161 4.140355 1.342665 12 C 3.966711 2.904189 5.893054 2.414999 1.442322 13 C 3.993440 2.856276 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753053 3.991194 5.464005 2.909156 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300908 17 C 1.711941 6.242775 9.474708 4.991699 5.951227 18 C 2.538429 6.274704 8.761424 4.098531 5.466548 19 C 8.171747 11.458939 12.310110 7.975749 9.425712 20 C 3.975516 7.546841 9.489557 4.772254 6.241996 21 C 4.688369 8.631367 10.858373 6.109041 7.265588 22 C 6.059778 9.846209 11.670425 6.985906 8.199886 23 C 6.749153 10.108048 11.258214 6.768435 8.245691 24 C 6.283957 9.206184 9.946379 5.593799 7.362425 25 C 4.971844 7.897076 8.990175 4.460587 6.311594 26 C 5.203820 2.363852 3.615359 2.349414 2.870371 27 C 6.352174 3.613595 2.343332 2.640059 3.661714 28 C 7.502885 4.066654 1.343935 4.021204 4.603298 29 C 7.740383 3.611749 2.347312 4.930554 4.930353 30 C 6.833073 2.344152 3.602620 4.780941 4.369548 31 C 5.530502 1.355880 4.054957 3.669173 3.336046 32 H 8.282712 6.174912 6.167507 4.913652 3.115106 33 H 6.210107 2.658160 5.889385 4.680833 2.125935 34 H 4.140273 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011813 36 H 2.442512 7.132029 10.548227 6.048753 6.850928 37 H 4.410669 8.648160 11.383381 6.625742 7.509968 38 H 6.753321 10.704442 12.722734 8.012543 9.057653 39 H 7.106749 9.643716 9.790057 5.760537 7.680918 40 H 4.914955 7.284210 7.969032 3.583850 5.777669 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890158 43 H 7.268917 2.557516 4.499190 5.745016 5.021930 44 H 3.696894 2.323566 6.410417 3.345464 2.051494 45 H 3.624450 3.890424 6.706647 2.569673 2.057495 46 H 4.224057 4.805363 5.409999 2.566734 5.213230 47 H 3.538576 4.577028 6.401583 3.903019 5.931652 48 H 4.648402 3.725025 4.678876 3.271172 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849092 6.687458 0.000000 9 N 9.805660 12.011529 7.606902 0.000000 10 C 1.318912 1.355953 6.150977 10.861372 0.000000 11 C 2.201430 1.318531 5.760404 11.720734 2.082834 12 C 2.440057 3.587216 3.289158 9.910662 3.467768 13 C 3.199083 4.419370 2.954255 9.961469 4.224327 14 C 4.643880 5.818385 2.463368 10.008401 5.715316 15 C 5.691607 6.888964 3.133185 10.287398 6.727063 16 C 4.971015 6.463242 1.301480 8.865701 6.188436 17 C 6.461733 8.097021 2.300805 7.744424 7.714501 18 C 5.739150 7.616700 1.376340 6.843816 7.043552 19 C 8.880918 11.094826 6.465148 1.159381 9.991059 20 C 6.218565 8.288062 2.455724 5.377841 7.513917 21 C 7.225891 9.252746 3.729502 4.819497 8.479117 22 C 7.968863 10.078034 4.867716 3.501293 9.177909 23 C 7.829003 10.035719 5.070849 2.586439 9.009761 24 C 6.910343 9.155430 4.228682 3.501697 8.107760 25 C 6.046771 8.245225 2.849258 4.820761 7.315568 26 C 3.623607 4.165872 4.410381 11.311540 4.260285 27 C 4.003142 4.542510 5.168119 11.526007 4.471477 28 C 4.966050 4.962065 6.510770 12.850479 5.126943 29 C 5.553765 5.069203 7.179011 13.910114 5.576066 30 C 5.283330 4.724757 6.658581 13.741115 5.402138 31 C 4.369152 4.260273 5.336464 12.503959 4.764642 32 H 2.094474 2.144663 6.881638 10.889343 1.077422 33 H 3.224400 2.146904 6.089150 12.468741 3.140440 34 H 3.495040 5.414605 1.963202 8.144247 4.741841 35 H 5.064008 5.867497 3.314919 10.914582 6.006621 36 H 7.349154 8.954193 3.340512 7.705569 8.580385 37 H 7.620805 9.509334 4.075695 5.620148 8.854021 38 H 8.837863 10.897258 5.825662 3.482906 10.014716 39 H 7.089063 9.347712 4.861877 3.484181 8.221058 40 H 5.505731 7.691296 2.492031 5.632210 6.768753 41 H 3.955909 4.916822 4.920313 10.751149 4.542625 42 H 6.465219 5.755104 8.247496 14.918039 6.342037 43 H 6.038569 5.194198 7.413559 14.630737 6.060883 44 H 3.283482 3.900035 3.763847 10.634496 4.106971 45 H 2.617362 4.195219 2.695284 8.931439 3.813703 46 H 5.622706 7.073838 2.924810 9.531986 6.710785 47 H 6.652379 7.841615 3.442807 10.485838 7.718585 48 H 5.881076 6.795666 4.132935 11.228238 6.762014 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438654 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866520 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054479 4.644401 4.772416 3.903910 4.683086 18 C 6.703017 4.263463 4.238714 3.656582 4.326139 19 C 10.730445 8.836433 8.881914 8.881635 9.192095 20 C 7.544262 5.242704 5.250234 4.912800 5.438262 21 C 8.530566 6.309409 6.508918 6.131032 6.725373 22 C 9.484762 7.380775 7.568026 7.321330 7.829560 23 C 9.563909 7.548920 7.585638 7.508453 7.869282 24 C 8.698747 6.687542 6.542280 6.558380 6.808779 25 C 7.652971 5.487354 5.288074 5.200207 5.508587 26 C 3.288779 2.527655 1.516856 2.516161 3.004353 27 C 4.020732 3.635618 2.525752 3.555135 3.568258 28 C 4.601410 4.770870 3.793463 4.696253 4.572379 29 C 4.613952 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384113 3.832061 4.406651 4.702472 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119502 6.636149 7.564202 33 H 1.077247 2.824506 3.701123 4.708873 5.897302 34 H 4.702444 2.635690 1.919557 2.480671 3.010676 35 H 4.635092 2.753793 2.157522 1.089632 2.153933 36 H 7.919298 5.584671 5.822183 4.936931 5.688748 37 H 8.706233 6.488286 6.815124 6.306689 7.009525 38 H 10.310782 8.253300 8.534854 8.253691 8.805583 39 H 9.002558 7.132216 6.871184 7.025578 7.144447 40 H 7.110935 4.981128 4.553599 4.566513 4.736990 41 H 4.528527 3.894212 2.722211 3.780573 3.654792 42 H 5.437336 6.153093 5.413544 6.115784 6.037551 43 H 4.438196 5.042316 4.676273 5.095197 5.453679 44 H 2.639865 1.086321 2.183123 2.664022 4.134655 45 H 3.272775 1.087361 2.157213 2.846151 4.212738 46 H 6.182662 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686299 3.498573 2.163571 1.088366 48 H 5.818007 4.236220 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192045 5.723101 10.259295 6.735349 27 C 4.828303 7.188267 6.530937 10.535840 7.363986 28 C 6.071711 8.467165 7.875494 11.878821 8.740171 29 C 6.522820 8.911505 8.508112 12.900156 9.518452 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781641 6.560178 11.427222 7.714894 32 H 7.058349 8.499322 7.730609 10.101937 8.036080 33 H 5.474574 7.183822 7.018312 11.441256 8.011376 34 H 2.471883 4.215836 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032371 2.676902 4.580455 2.144324 41 H 4.848316 7.103292 6.269611 9.803096 6.921675 42 H 7.580029 9.971268 9.580131 13.922530 10.586924 43 H 6.474262 8.683999 8.601408 13.555843 9.809055 44 H 3.044836 4.662682 4.599776 9.536077 5.744264 45 H 2.631271 3.929365 3.454793 7.854774 4.314314 46 H 2.745178 4.782777 4.140796 8.473196 5.014647 47 H 2.699151 4.526655 4.395809 9.381793 5.560733 48 H 3.427843 5.713707 5.375100 10.150645 6.475174 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015670 9.054209 9.000452 7.886275 6.675576 27 C 8.707187 9.619730 9.370676 8.140695 7.048274 28 C 10.084161 11.001234 10.734288 9.485973 8.414384 29 C 10.820547 11.834393 11.695283 10.506547 9.357651 30 C 10.279453 11.387147 11.408391 10.317634 9.086631 31 C 8.923399 10.050457 10.127075 9.085937 7.826831 32 H 8.961948 9.525578 9.241068 8.344339 7.703723 33 H 8.978487 10.028904 10.215439 9.381271 8.253496 34 H 5.150181 6.028431 5.845083 4.704533 3.519383 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235252 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287230 9.088088 8.706861 7.420460 6.425484 42 H 11.895129 12.900321 12.735458 11.527315 10.398113 43 H 10.990084 12.147998 12.254045 11.213272 9.952428 44 H 6.707664 7.877603 8.207146 7.446405 6.198548 45 H 5.309628 6.355457 6.568348 5.797413 4.631585 46 H 6.363194 7.338800 7.212708 6.061496 4.841802 47 H 6.749456 7.894709 8.044356 7.084333 5.783787 48 H 7.780926 8.868496 8.852815 7.736629 6.467083 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140965 5.140127 5.716560 6.264144 6.259545 33 H 3.391195 4.303505 4.732764 4.444641 3.555366 34 H 3.181807 3.591484 4.973152 5.854939 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235023 8.256937 9.529089 9.938330 9.113067 37 H 8.325893 9.154316 10.513630 11.135348 10.472028 38 H 10.034662 10.647013 12.029416 12.830495 12.335101 39 H 8.102672 8.174858 9.471868 10.586614 10.537734 40 H 5.847123 6.099546 7.447749 8.446303 8.271502 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175519 5.236262 4.262824 45 H 3.443816 4.433353 5.668931 6.124809 5.451845 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215037 3.949999 31 32 33 34 35 31 C 0.000000 32 H 5.720939 0.000000 33 H 2.930133 4.152623 0.000000 34 H 4.416303 5.385348 5.244193 0.000000 35 H 2.803854 7.005387 4.399700 3.489749 0.000000 36 H 7.763247 9.346515 8.018283 5.252153 5.199633 37 H 9.097913 9.409861 9.050666 5.697525 6.828508 38 H 10.983879 10.346136 10.833155 7.058318 8.936544 39 H 9.378747 8.349644 9.753956 4.965070 8.038299 40 H 7.068452 7.169809 7.725693 2.692938 5.585119 41 H 3.358287 5.065734 5.002518 3.154102 4.414043 42 H 3.376724 6.948102 5.218370 6.904250 5.946840 43 H 2.129348 6.938537 3.783347 6.532513 4.530010 44 H 2.971428 5.153165 2.542291 3.533477 2.451455 45 H 4.131068 4.681266 3.705988 2.394663 3.255359 46 H 4.353230 7.438349 6.390435 2.554055 3.054014 47 H 4.500979 8.580172 6.691432 3.838814 2.508830 48 H 3.199623 7.596614 5.773579 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264144 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845178 10.139074 7.350627 5.424784 42 H 10.993527 12.213367 13.901192 11.568685 9.467833 43 H 9.609601 11.098055 13.062254 11.487149 9.183556 44 H 5.522791 6.718523 8.684808 7.984383 5.778416 45 H 4.826095 5.501535 7.205776 6.319699 4.273452 46 H 5.800386 6.802816 8.359025 6.286880 3.970171 47 H 5.429811 6.937257 8.818642 7.498684 5.131820 48 H 6.718283 8.072715 9.857305 7.990343 5.624790 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245729 4.714970 0.000000 45 H 4.478132 7.181694 6.118548 1.767180 0.000000 46 H 3.372016 6.437114 6.187962 4.651480 4.331313 47 H 4.720723 6.816599 6.074779 4.767090 4.906077 48 H 3.316142 5.104180 4.705441 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972161984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573655878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000003 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3462 23. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000124 0.000005395 0.000002038 2 9 0.000002843 0.000004132 0.000001909 3 9 -0.000002521 -0.000002218 -0.000001201 4 8 -0.000001028 -0.000001264 -0.000000627 5 7 0.000004669 -0.000001113 0.000000089 6 7 0.000004269 -0.000003538 -0.000000834 7 7 0.000007068 -0.000002806 -0.000000275 8 7 -0.000001442 0.000001254 0.000000169 9 7 -0.000003590 -0.000007211 -0.000003226 10 6 0.000006022 -0.000004606 -0.000000794 11 6 0.000006013 -0.000001010 0.000000608 12 6 0.000002988 0.000000608 0.000000610 13 6 0.000000241 0.000000766 0.000000286 14 6 -0.000001079 0.000003043 0.000001045 15 6 -0.000003827 0.000003274 0.000000736 16 6 -0.000000839 0.000003016 0.000001020 17 6 -0.000000350 0.000003808 0.000001388 18 6 -0.000001067 0.000001577 0.000000505 19 6 -0.000003126 -0.000005746 -0.000002567 20 6 -0.000001573 -0.000000305 -0.000000295 21 6 -0.000000895 -0.000000126 -0.000000143 22 6 -0.000001382 -0.000001899 -0.000000912 23 6 -0.000002626 -0.000003879 -0.000001852 24 6 -0.000003327 -0.000004086 -0.000001945 25 6 -0.000002794 -0.000002307 -0.000001235 26 6 0.000000226 0.000000860 0.000000302 27 6 -0.000001224 -0.000000733 -0.000000380 28 6 -0.000001206 -0.000000673 -0.000000316 29 6 0.000000013 0.000001096 0.000000354 30 6 0.000001331 0.000002720 0.000001230 31 6 0.000001408 0.000002526 0.000001249 32 1 0.000006339 -0.000006367 -0.000001604 33 1 0.000006594 0.000000875 0.000001208 34 1 -0.000001249 -0.000001129 -0.000000591 35 1 -0.000000087 0.000004561 0.000001722 36 1 0.000000061 0.000004572 0.000001756 37 1 0.000000080 0.000001392 0.000000545 38 1 -0.000000841 -0.000001754 -0.000000769 39 1 -0.000004288 -0.000005619 -0.000002693 40 1 -0.000003376 -0.000002429 -0.000001377 41 1 -0.000002165 -0.000002096 -0.000001101 42 1 -0.000000090 0.000001129 0.000000389 43 1 0.000002374 0.000004068 0.000001843 44 1 0.000003924 0.000002227 0.000001359 45 1 0.000002978 0.000000067 0.000000410 46 1 -0.000004812 0.000001720 0.000000009 47 1 -0.000004751 0.000004837 0.000001200 48 1 -0.000004013 0.000003392 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007211 RMS 0.000002681 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 0.000000029 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= 3.32D-11 DEPred=-2.19D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.42917892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 0.00000 0.00000 -0.00000 -0.00000 1.91831 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 -0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 -0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 -0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13298 -0.00000 0.00000 -0.00001 -0.00001 3.13298 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24163 0.00000 0.00000 -0.00001 -0.00001 1.24162 D6 -0.85335 -0.00000 0.00000 -0.00001 -0.00001 -0.85336 D7 -2.93645 0.00000 0.00000 -0.00001 -0.00001 -2.93646 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 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-0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.049523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902447 8.102860 6.706417 2 9 0 -1.699270 11.030200 3.033325 3 9 0 2.320429 9.171558 -0.074992 4 8 0 1.177583 8.315594 4.491138 5 7 0 1.079843 11.286281 4.981157 6 7 0 2.365013 11.070270 5.328354 7 7 0 2.159987 13.023987 4.212444 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576367 4.014617 12.029195 10 6 0 2.968605 12.139592 4.846945 11 6 0 0.978612 12.447411 4.314616 12 6 0 0.046894 10.313637 5.240530 13 6 0 0.063549 9.133601 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261727 7.089070 3.486856 16 6 0 -1.427505 7.895018 5.824001 17 6 0 -2.170450 7.374829 8.072027 18 6 0 -0.877062 7.027924 7.795429 19 6 0 2.820371 4.524966 11.313529 20 6 0 0.069203 6.385526 8.712605 21 6 0 -0.208795 6.272122 10.078868 22 6 0 0.686807 5.661122 10.934427 23 6 0 1.889665 5.153239 10.432872 24 6 0 2.180765 5.263851 9.070548 25 6 0 1.275261 5.874588 8.223257 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221018 9.172600 1.994428 28 6 0 1.316973 9.629085 0.693061 29 6 0 0.422667 10.534043 0.153058 30 6 0 -0.605850 11.000359 0.960020 31 6 0 -0.699046 10.542225 2.258829 32 1 0 4.029079 12.289086 4.964770 33 1 0 0.039476 12.822865 3.943781 34 1 0 0.993770 7.855462 5.327935 35 1 0 -2.085063 8.974377 4.124950 36 1 0 -2.727329 7.232067 8.981700 37 1 0 -1.126514 6.675015 10.482831 38 1 0 0.465374 5.580087 11.988530 39 1 0 3.109692 4.870418 8.684147 40 1 0 1.494096 5.955030 7.169078 41 1 0 1.937960 8.466332 2.381121 42 1 0 0.532953 10.865647 -0.868444 43 1 0 -1.330825 11.713265 0.596409 44 1 0 -0.907585 10.831377 5.208797 45 1 0 0.198784 9.920675 6.242960 46 1 0 -0.410929 6.452186 3.721427 47 1 0 -2.176952 6.517097 3.627395 48 1 0 -1.196987 7.386888 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848563 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647512 4.215518 4.784173 0.000000 5 N 5.382316 3.403394 5.619230 3.012417 0.000000 6 N 6.200864 4.667671 5.727411 3.114347 1.348655 7 N 7.487699 4.501041 5.766199 4.817858 2.185693 8 N 2.551119 5.225409 7.391482 2.794644 4.523117 9 N 9.328490 12.568867 13.216760 9.004158 10.429984 10 C 7.363565 5.129231 5.784013 4.237607 2.076915 11 C 6.297496 3.289565 5.639179 4.140370 1.342664 12 C 3.966734 2.904187 5.893053 2.415000 1.442322 13 C 3.993449 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753040 3.991195 5.464006 2.909154 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300912 17 C 1.711941 6.242777 9.474711 4.991706 5.951247 18 C 2.538429 6.274701 8.761429 4.098536 5.466553 19 C 8.171747 11.458926 12.310124 7.975752 9.425696 20 C 3.975516 7.546834 9.489565 4.772258 6.241994 21 C 4.688368 8.631367 10.858387 6.109054 7.265606 22 C 6.059777 9.846206 11.670440 6.985918 8.199897 23 C 6.749154 10.108037 11.258226 6.768438 8.245679 24 C 6.283959 9.206167 9.946385 5.593791 7.362392 25 C 4.971845 7.897060 8.990179 4.460578 6.311562 26 C 5.203826 2.363852 3.615359 2.349413 2.870366 27 C 6.352177 3.613594 2.343332 2.640059 3.661711 28 C 7.502887 4.066654 1.343935 4.021204 4.603292 29 C 7.740385 3.611749 2.347312 4.930554 4.930343 30 C 6.833076 2.344152 3.602621 4.780941 4.369537 31 C 5.530507 1.355880 4.054957 3.669173 3.336035 32 H 8.282746 6.174889 6.167468 4.913654 3.115106 33 H 6.210114 2.658159 5.889424 4.680852 2.125935 34 H 4.140281 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089890 3.348574 4.011810 36 H 2.442511 7.132033 10.548230 6.048762 6.850953 37 H 4.410667 8.648169 11.383399 6.625764 7.510007 38 H 6.753319 10.704443 12.722753 8.012560 9.057676 39 H 7.106751 9.643693 9.790059 5.760521 7.680867 40 H 4.914959 7.284187 7.969029 3.583825 5.777616 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890148 43 H 7.268921 2.557516 4.499190 5.745015 5.021917 44 H 3.696911 2.323568 6.410421 3.345464 2.051493 45 H 3.624483 3.890425 6.706643 2.569672 2.057496 46 H 4.224044 4.805363 5.409999 2.566732 5.213232 47 H 3.538553 4.577029 6.401583 3.903018 5.931652 48 H 4.648389 3.725027 4.678877 3.271170 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849094 6.687454 0.000000 9 N 9.805655 12.011514 7.606904 0.000000 10 C 1.318912 1.355953 6.150979 10.861368 0.000000 11 C 2.201429 1.318532 5.760396 11.720711 2.082834 12 C 2.440057 3.587216 3.289147 9.910640 3.467768 13 C 3.199075 4.419374 2.954252 9.961465 4.224323 14 C 4.643877 5.818384 2.463370 10.008405 5.715313 15 C 5.691600 6.888965 3.133195 10.287418 6.727059 16 C 4.971024 6.463245 1.301480 8.865703 6.188443 17 C 6.461768 8.097040 2.300805 7.744424 7.714532 18 C 5.739169 7.616707 1.376340 6.843816 7.043569 19 C 8.880916 11.094813 6.465149 1.159381 9.991057 20 C 6.218578 8.288063 2.455724 5.377842 7.513929 21 C 7.225932 9.252770 3.729504 4.819497 8.479157 22 C 7.968896 10.078050 4.867718 3.501293 9.177942 23 C 7.829005 10.035710 5.070850 2.586439 9.009763 24 C 6.910315 9.155398 4.228682 3.501697 8.107733 25 C 6.046745 8.245196 2.849258 4.820761 7.315543 26 C 3.623586 4.165871 4.410380 11.311539 4.260269 27 C 4.003116 4.542515 5.168121 11.526014 4.471459 28 C 4.966019 4.962065 6.510772 12.850488 5.126917 29 C 5.553732 5.069193 7.179011 13.910118 5.576034 30 C 5.283300 4.724742 6.658579 13.741112 5.402107 31 C 4.369127 4.260261 5.336461 12.503954 4.764618 32 H 2.094475 2.144663 6.881643 10.889347 1.077422 33 H 3.224400 2.146904 6.089138 12.468710 3.140440 34 H 3.495039 5.414613 1.963203 8.144248 4.741845 35 H 5.064003 5.867491 3.314918 10.914581 6.006615 36 H 7.349196 8.954217 3.340512 7.705569 8.580424 37 H 7.620870 9.509379 4.075698 5.620147 8.854085 38 H 8.837911 10.897287 5.825664 3.482905 10.014764 39 H 7.089009 9.347660 4.861877 3.484182 8.221004 40 H 5.505673 7.691245 2.492031 5.632210 6.768699 41 H 3.955888 4.916834 4.920316 10.751161 4.542615 42 H 6.465185 5.755093 8.247497 14.918044 6.342003 43 H 6.038540 5.194177 7.413557 14.630731 6.060850 44 H 3.283483 3.900033 3.763830 10.634466 4.106971 45 H 2.617369 4.195218 2.695273 8.931411 3.813707 46 H 5.622700 7.073844 2.924823 9.532013 6.710783 47 H 6.652374 7.841615 3.442818 10.485863 7.718581 48 H 5.881063 6.795666 4.132944 11.228259 6.762004 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438662 1.547836 0.000000 14 C 4.696114 2.528953 1.560259 0.000000 15 C 5.866525 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054490 4.644414 4.772423 3.903910 4.683080 18 C 6.703016 4.263462 4.238715 3.656583 4.326143 19 C 10.730424 8.836413 8.881910 8.881639 9.192114 20 C 7.544255 5.242695 5.250234 4.912802 5.438272 21 C 8.530577 6.309416 6.508926 6.131035 6.725377 22 C 9.484765 7.380775 7.568032 7.321333 7.829568 23 C 9.563892 7.548902 7.585635 7.508456 7.869299 24 C 8.698712 6.687509 6.542269 6.558383 6.808803 25 C 7.652939 5.487321 5.288062 5.200209 5.508609 26 C 3.288788 2.527654 1.516856 2.516161 3.004353 27 C 4.020748 3.635617 2.525752 3.555135 3.568257 28 C 4.601424 4.770869 3.793463 4.696252 4.572380 29 C 4.613959 5.106091 4.334196 5.072474 5.081263 30 C 3.982184 4.384111 3.832060 4.406651 4.702473 31 C 3.266578 3.082080 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119496 6.636146 7.564194 33 H 1.077247 2.824506 3.701136 4.708877 5.897314 34 H 4.702451 2.635686 1.919557 2.480673 3.010680 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919312 5.584688 5.822190 4.936930 5.688739 37 H 8.706262 6.488311 6.815140 6.306693 7.009522 38 H 10.310796 8.253309 8.534864 8.253695 8.805587 39 H 9.002506 7.132170 6.871165 7.025581 7.144477 40 H 7.110885 4.981079 4.553575 4.566515 4.737021 41 H 4.528547 3.894212 2.722211 3.780572 3.654791 42 H 5.437342 6.153091 5.413544 6.115784 6.037553 43 H 4.438190 5.042314 4.676272 5.095198 5.453681 44 H 2.639861 1.086321 2.183123 2.664020 4.134653 45 H 3.272772 1.087361 2.157213 2.846155 4.212741 46 H 6.182670 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818013 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938253 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723103 10.259294 6.735350 27 C 4.828304 7.188272 6.530941 10.535847 7.363990 28 C 6.071712 8.467168 7.875497 11.878829 8.740176 29 C 6.522821 8.911508 8.508114 12.900159 9.518455 30 C 5.828942 8.134684 7.910538 12.683251 9.047372 31 C 4.499867 6.781644 6.560178 11.427217 7.714892 32 H 7.058358 8.499361 7.730632 10.101944 8.036100 33 H 5.474571 7.183821 7.018302 11.441227 8.011360 34 H 2.471886 4.215844 3.205208 7.089147 3.804146 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103297 6.269617 9.803108 6.921683 42 H 7.580029 9.971270 9.580133 13.922535 10.586927 43 H 6.474262 8.684001 8.601407 13.555837 9.809052 44 H 3.044831 4.662687 4.599767 9.536049 5.744247 45 H 2.631279 3.929388 3.454796 7.854748 4.314304 46 H 2.745179 4.782772 4.140802 8.473221 5.014661 47 H 2.699150 4.526643 4.395812 9.381816 5.560744 48 H 3.427842 5.713701 5.375104 10.150664 6.475184 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000452 7.886267 6.675568 27 C 8.707199 9.619742 9.370683 8.140694 7.048272 28 C 10.084173 11.001246 10.734295 9.485973 8.414383 29 C 10.820556 11.834402 11.695287 10.506544 9.357647 30 C 10.279458 11.387151 11.408389 10.317626 9.086623 31 C 8.923403 10.050460 10.127071 9.085926 7.826820 32 H 8.961999 9.525623 9.241079 8.344316 7.703702 33 H 8.978483 10.028895 10.215413 9.381234 8.253461 34 H 5.150194 6.028441 5.845085 4.704525 3.519373 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235250 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287245 9.088104 8.706872 7.420463 6.425485 42 H 11.895138 12.900330 12.735463 11.527313 10.398111 43 H 10.990087 12.147999 12.254041 11.213262 9.952419 44 H 6.707661 7.877593 8.207121 7.446367 6.198512 45 H 5.309638 6.355457 6.568325 5.797372 4.631544 46 H 6.363202 7.338813 7.212731 6.061527 4.841831 47 H 6.749456 7.894715 8.044377 7.084365 5.783817 48 H 7.780930 8.868505 8.852832 7.736652 6.467104 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140943 5.140100 5.716522 6.264101 6.259506 33 H 3.391220 4.303539 4.732801 4.444673 3.555390 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235029 8.256942 9.529093 9.938333 9.113070 37 H 8.325909 9.154334 10.513646 11.135362 10.472040 38 H 10.034673 10.647029 12.029431 12.830507 12.335108 39 H 8.102658 8.174852 9.471864 10.586607 10.537721 40 H 5.847106 6.099535 7.447741 8.446293 8.271488 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175522 5.236265 4.262827 45 H 3.443815 4.433351 5.668928 6.124806 5.451844 46 H 3.360045 3.611984 4.716920 5.485408 5.324400 47 H 3.996065 4.611342 5.522888 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215039 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720910 0.000000 33 H 2.930153 4.152623 0.000000 34 H 4.416303 5.385352 5.244202 0.000000 35 H 2.803854 7.005379 4.399699 3.489750 0.000000 36 H 7.763251 9.346562 8.018283 5.252162 5.199632 37 H 9.097925 9.409938 9.050677 5.697545 6.828509 38 H 10.983886 10.346200 10.833153 7.058332 8.936544 39 H 9.378730 8.349591 9.753907 4.965055 8.038298 40 H 7.068435 7.169755 7.725647 2.692912 5.585119 41 H 3.358287 5.065715 5.002552 3.154103 4.414042 42 H 3.376724 6.948055 5.218403 6.904251 5.946839 43 H 2.129348 6.938496 3.783363 6.532513 4.530010 44 H 2.971431 5.153166 2.542285 3.533471 2.451455 45 H 4.131067 4.681272 3.705982 2.394657 3.255365 46 H 4.353231 7.438345 6.390450 2.554061 3.054014 47 H 4.500981 8.580166 6.691439 3.838819 2.508830 48 H 3.199625 7.596599 5.773595 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264135 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176551 8.845198 10.139094 7.350625 5.424775 42 H 10.993529 12.213381 13.901204 11.568679 9.467825 43 H 9.609603 11.098065 13.062259 11.487134 9.183541 44 H 5.522799 6.718535 8.684805 7.984335 5.778368 45 H 4.826122 5.501567 7.205786 6.319642 4.273391 46 H 5.800379 6.802816 8.359034 6.286919 3.970211 47 H 5.429795 6.937244 8.818642 7.498726 5.131864 48 H 6.718275 8.072713 9.857311 7.990373 5.624819 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245733 4.714974 0.000000 45 H 4.478130 7.181692 6.118547 1.767179 0.000000 46 H 3.372015 6.437116 6.187964 4.651478 4.331315 47 H 4.720722 6.816600 6.074781 4.767089 4.906082 48 H 3.316140 5.104182 4.705443 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972984329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574478196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000006 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3435. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2724 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3435. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3189 386. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000057 0.000005411 0.000002072 2 9 0.000002757 0.000004144 0.000001974 3 9 -0.000002573 -0.000002201 -0.000001141 4 8 -0.000000969 -0.000001266 -0.000000575 5 7 0.000004386 -0.000001311 0.000000275 6 7 0.000004463 -0.000003545 -0.000000758 7 7 0.000007167 -0.000002971 -0.000000069 8 7 -0.000001383 0.000001124 0.000000326 9 7 -0.000003530 -0.000007253 -0.000003190 10 6 0.000005910 -0.000004377 -0.000000999 11 6 0.000006256 -0.000000850 0.000000306 12 6 0.000002996 0.000000557 0.000000610 13 6 0.000000265 0.000000820 0.000000379 14 6 -0.000001032 0.000003060 0.000000990 15 6 -0.000003848 0.000003247 0.000000718 16 6 -0.000000907 0.000003031 0.000001050 17 6 -0.000000198 0.000003813 0.000001421 18 6 -0.000001116 0.000001592 0.000000432 19 6 -0.000003185 -0.000005718 -0.000002594 20 6 -0.000001619 -0.000000270 -0.000000354 21 6 -0.000000868 -0.000000114 -0.000000162 22 6 -0.000001400 -0.000001879 -0.000000878 23 6 -0.000002626 -0.000003888 -0.000001789 24 6 -0.000003357 -0.000004085 -0.000002033 25 6 -0.000002833 -0.000002303 -0.000001242 26 6 0.000000143 0.000000864 0.000000387 27 6 -0.000001121 -0.000000776 -0.000000484 28 6 -0.000001263 -0.000000556 -0.000000508 29 6 0.000000013 0.000001045 0.000000463 30 6 0.000001401 0.000002672 0.000001184 31 6 0.000001451 0.000002585 0.000001068 32 1 0.000006253 -0.000006402 -0.000001568 33 1 0.000006530 0.000000887 0.000001177 34 1 -0.000001279 -0.000001121 -0.000000617 35 1 -0.000000104 0.000004574 0.000001707 36 1 0.000000082 0.000004569 0.000001725 37 1 0.000000092 0.000001425 0.000000544 38 1 -0.000000826 -0.000001737 -0.000000782 39 1 -0.000004279 -0.000005647 -0.000002696 40 1 -0.000003391 -0.000002448 -0.000001361 41 1 -0.000002132 -0.000002118 -0.000001055 42 1 -0.000000089 0.000001109 0.000000441 43 1 0.000002374 0.000004057 0.000001853 44 1 0.000003904 0.000002253 0.000001374 45 1 0.000002984 0.000000030 0.000000401 46 1 -0.000004802 0.000001719 0.000000017 47 1 -0.000004750 0.000004855 0.000001212 48 1 -0.000004004 0.000003393 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007253 RMS 0.000002682 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 0.000000032 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= 8.64D-12 DEPred=-8.05D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.11262351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.385213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102891 6.706429 2 9 0 -1.699286 11.030185 3.033305 3 9 0 2.320447 9.171562 -0.074978 4 8 0 1.177587 8.315618 4.491153 5 7 0 1.079823 11.286296 4.981163 6 7 0 2.364984 11.070300 5.328406 7 7 0 2.159982 13.023992 4.212446 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576362 4.014572 12.029169 10 6 0 2.968585 12.139615 4.846992 11 6 0 0.978607 12.447410 4.314592 12 6 0 0.046873 10.313652 5.240526 13 6 0 0.063546 9.133611 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261707 7.089063 3.486862 16 6 0 -1.427503 7.895023 5.824002 17 6 0 -2.170436 7.374860 8.072039 18 6 0 -0.877055 7.027934 7.795432 19 6 0 2.820368 4.524931 11.313508 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208768 6.272157 10.078873 22 6 0 0.686832 5.661146 10.934427 23 6 0 1.889664 5.153217 10.432858 24 6 0 2.180742 5.263795 9.070526 25 6 0 1.275241 5.874544 8.223241 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221026 9.172607 1.994436 28 6 0 1.316982 9.629084 0.693066 29 6 0 0.422670 10.534029 0.153052 30 6 0 -0.605856 11.000340 0.960006 31 6 0 -0.699054 10.542214 2.258818 32 1 0 4.029054 12.289119 4.964849 33 1 0 0.039480 12.822850 3.943720 34 1 0 0.993770 7.855480 5.327945 35 1 0 -2.085065 8.974366 4.124943 36 1 0 -2.727310 7.232109 8.981717 37 1 0 -1.126467 6.675088 10.482846 38 1 0 0.465416 5.580138 11.988535 39 1 0 3.109650 4.870326 8.684116 40 1 0 1.494058 5.954959 7.169056 41 1 0 1.937974 8.466349 2.381138 42 1 0 0.532958 10.865626 -0.868451 43 1 0 -1.330836 11.713235 0.596386 44 1 0 -0.907607 10.831389 5.208777 45 1 0 0.198750 9.920695 6.242959 46 1 0 -0.410904 6.452189 3.721442 47 1 0 -2.176927 6.517082 3.627401 48 1 0 -1.196965 7.386876 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382285 3.403409 5.619236 3.012407 0.000000 6 N 6.200820 4.667696 5.727456 3.114351 1.348655 7 N 7.487673 4.501065 5.766192 4.817838 2.185693 8 N 2.551119 5.225417 7.391477 2.794645 4.523124 9 N 9.328490 12.568884 13.216741 9.004155 10.430008 10 C 7.363526 5.129260 5.784048 4.237600 2.076915 11 C 6.297477 3.289580 5.639153 4.140347 1.342665 12 C 3.966705 2.904189 5.893055 2.414998 1.442322 13 C 3.993438 2.856276 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437289 3.822758 15 C 3.753058 3.991194 5.464004 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242774 9.474706 4.991697 5.951221 18 C 2.538429 6.274705 8.761422 4.098530 5.466546 19 C 8.171747 11.458943 12.310107 7.975749 9.425717 20 C 3.975516 7.546843 9.489555 4.772253 6.241997 21 C 4.688369 8.631367 10.858369 6.109037 7.265584 22 C 6.059778 9.846210 11.670420 6.985903 8.199884 23 C 6.749153 10.108052 11.258210 6.768434 8.245695 24 C 6.283957 9.206189 9.946377 5.593801 7.362434 25 C 4.971843 7.897081 8.990174 4.460590 6.311602 26 C 5.203819 2.363852 3.615359 2.349414 2.870373 27 C 6.352173 3.613595 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603300 29 C 7.740382 3.611749 2.347312 4.930554 4.930357 30 C 6.833071 2.344152 3.602620 4.780941 4.369553 31 C 5.530500 1.355880 4.054957 3.669173 3.336050 32 H 8.282702 6.174922 6.167524 4.913651 3.115106 33 H 6.210108 2.658159 5.889368 4.680824 2.125935 34 H 4.140271 4.753596 5.716968 0.972490 3.449371 35 H 2.844579 2.359426 6.089890 3.348575 4.011814 36 H 2.442512 7.132028 10.548225 6.048751 6.850922 37 H 4.410669 8.648159 11.383376 6.625737 7.509958 38 H 6.753321 10.704443 12.722729 8.012539 9.057649 39 H 7.106749 9.643722 9.790056 5.760541 7.680932 40 H 4.914955 7.284216 7.969033 3.583857 5.777683 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890163 43 H 7.268916 2.557516 4.499190 5.745015 5.021935 44 H 3.696891 2.323565 6.410416 3.345464 2.051494 45 H 3.624440 3.890423 6.706648 2.569674 2.057494 46 H 4.224061 4.805362 5.409997 2.566735 5.213229 47 H 3.538582 4.577028 6.401582 3.903020 5.931652 48 H 4.648405 3.725025 4.678875 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849090 6.687458 0.000000 9 N 9.805660 12.011533 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861371 0.000000 11 C 2.201429 1.318532 5.760406 11.720742 2.082834 12 C 2.440057 3.587216 3.289162 9.910670 3.467768 13 C 3.199086 4.419368 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008400 5.715317 15 C 5.691610 6.888963 3.133182 10.287391 6.727065 16 C 4.971012 6.463241 1.301480 8.865701 6.188433 17 C 6.461721 8.097016 2.300805 7.744424 7.714491 18 C 5.739143 7.616698 1.376340 6.843815 7.043545 19 C 8.880917 11.094829 6.465147 1.159381 9.991057 20 C 6.218559 8.288062 2.455723 5.377841 7.513912 21 C 7.225878 9.252741 3.729501 4.819498 8.479105 22 C 7.968853 10.078030 4.867716 3.501293 9.177899 23 C 7.829000 10.035721 5.070848 2.586439 9.009758 24 C 6.910349 9.155437 4.228681 3.501696 8.107765 25 C 6.046776 8.245232 2.849258 4.820761 7.315572 26 C 3.623616 4.165872 4.410382 11.311541 4.260292 27 C 4.003153 4.542507 5.168119 11.526005 4.471484 28 C 4.966063 4.962064 6.510769 12.850477 5.126954 29 C 5.553779 5.069206 7.179010 13.910113 5.576080 30 C 5.283342 4.724764 6.658581 13.741116 5.402151 31 C 4.369162 4.260278 5.336465 12.503961 4.764652 32 H 2.094474 2.144663 6.881635 10.889338 1.077422 33 H 3.224400 2.146904 6.089154 12.468752 3.140440 34 H 3.495039 5.414601 1.963202 8.144247 4.741838 35 H 5.064010 5.867499 3.314919 10.914582 6.006624 36 H 7.349140 8.954188 3.340512 7.705569 8.580372 37 H 7.620786 9.509324 4.075694 5.620148 8.854003 38 H 8.837848 10.897251 5.825662 3.482906 10.014701 39 H 7.089075 9.347725 4.861877 3.484181 8.221069 40 H 5.505744 7.691308 2.492031 5.632210 6.768765 41 H 3.955918 4.916816 4.920312 10.751146 4.542629 42 H 6.465234 5.755108 8.247495 14.918038 6.342051 43 H 6.038582 5.194207 7.413560 14.630740 6.060897 44 H 3.283481 3.900036 3.763854 10.634506 4.106971 45 H 2.617359 4.195219 2.695288 8.931449 3.813701 46 H 5.622707 7.073834 2.924806 9.531978 6.710784 47 H 6.652381 7.841615 3.442803 10.485829 7.718586 48 H 5.881082 6.795665 4.132933 11.228231 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438650 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866518 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054478 4.644397 4.772414 3.903911 4.683088 18 C 6.703018 4.263464 4.238713 3.656581 4.326137 19 C 10.730452 8.836441 8.881916 8.881634 9.192089 20 C 7.544265 5.242707 5.250235 4.912799 5.438259 21 C 8.530566 6.309409 6.508916 6.131031 6.725372 22 C 9.484763 7.380777 7.568025 7.321329 7.829557 23 C 9.563915 7.548926 7.585639 7.508452 7.869276 24 C 8.698757 6.687553 6.542284 6.558379 6.808771 25 C 7.652980 5.487364 5.288078 5.200206 5.508580 26 C 3.288774 2.527655 1.516856 2.516161 3.004353 27 C 4.020725 3.635618 2.525752 3.555135 3.568257 28 C 4.601403 4.770870 3.793463 4.696252 4.572378 29 C 4.613948 5.106093 4.334196 5.072473 5.081261 30 C 3.982183 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701117 4.708871 5.897298 34 H 4.702440 2.635691 1.919558 2.480671 3.010674 35 H 4.635094 2.753792 2.157521 1.089632 2.153933 36 H 7.919296 5.584667 5.822181 4.936931 5.688750 37 H 8.706228 6.488281 6.815120 6.306688 7.009525 38 H 10.310781 8.253300 8.534852 8.253690 8.805581 39 H 9.002571 7.132230 6.871190 7.025578 7.144438 40 H 7.110948 4.981142 4.553605 4.566512 4.736980 41 H 4.528518 3.894212 2.722211 3.780572 3.654792 42 H 5.437332 6.153093 5.413544 6.115783 6.037550 43 H 4.438198 5.042316 4.676273 5.095197 5.453678 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212736 46 H 6.182657 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818004 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828302 7.188266 6.530936 10.535839 7.363984 28 C 6.071711 8.467163 7.875492 11.878819 8.740170 29 C 6.522820 8.911504 8.508111 12.900155 9.518451 30 C 5.828942 8.134681 7.910538 12.683254 9.047373 31 C 4.499867 6.781640 6.560178 11.427224 7.714895 32 H 7.058346 8.499309 7.730600 10.101931 8.036072 33 H 5.474576 7.183826 7.018317 11.441267 8.011383 34 H 2.471882 4.215833 3.205201 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269610 9.803093 6.921673 42 H 7.580028 9.971267 9.580130 13.922529 10.586923 43 H 6.474262 8.683998 8.601408 13.555845 9.809056 44 H 3.044839 4.662682 4.599781 9.536087 5.744271 45 H 2.631268 3.929358 3.454793 7.854783 4.314318 46 H 2.745178 4.782779 4.140794 8.473188 5.014642 47 H 2.699151 4.526658 4.395807 9.381784 5.560729 48 H 3.427843 5.713709 5.375099 10.150639 6.475171 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054208 9.000452 7.886277 6.675578 27 C 8.707184 9.619727 9.370675 8.140696 7.048275 28 C 10.084158 11.001231 10.734286 9.485972 8.414384 29 C 10.820545 11.834391 11.695283 10.506547 9.357651 30 C 10.279452 11.387146 11.408392 10.317637 9.086633 31 C 8.923398 10.050457 10.127077 9.085940 7.826834 32 H 8.961932 9.525562 9.241062 8.344341 7.703725 33 H 8.978492 10.028911 10.215448 9.381283 8.253506 34 H 5.150178 6.028428 5.845083 4.704535 3.519385 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910036 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287226 9.088084 8.706858 7.420459 6.425484 42 H 11.895126 12.900318 12.735457 11.527315 10.398113 43 H 10.990084 12.147998 12.254047 11.213275 9.952431 44 H 6.707668 7.877609 8.207156 7.446417 6.198560 45 H 5.309627 6.355458 6.568356 5.797426 4.631597 46 H 6.363191 7.338796 7.212701 6.061486 4.841793 47 H 6.749454 7.894705 8.044349 7.084323 5.783777 48 H 7.780924 8.868493 8.852809 7.736622 6.467076 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140974 5.140138 5.716577 6.264163 6.259562 33 H 3.391184 4.303490 4.732748 4.444626 3.555355 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235022 8.256935 9.529088 9.938329 9.113066 37 H 8.325890 9.154312 10.513626 11.135345 10.472026 38 H 10.034660 10.647009 12.029412 12.830492 12.335099 39 H 8.102676 8.174860 9.471869 10.586616 10.537738 40 H 5.847128 6.099549 7.447751 8.446305 8.271506 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360044 3.611983 4.716917 5.485405 5.324398 47 H 3.996064 4.611342 5.522887 5.913110 5.448198 48 H 2.664159 3.039033 3.795495 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720952 0.000000 33 H 2.930124 4.152623 0.000000 34 H 4.416303 5.385345 5.244189 0.000000 35 H 2.803854 7.005390 4.399701 3.489749 0.000000 36 H 7.763246 9.346499 8.018287 5.252150 5.199634 37 H 9.097911 9.409838 9.050668 5.697520 6.828508 38 H 10.983878 10.346116 10.833160 7.058314 8.936544 39 H 9.378751 8.349655 9.753970 4.965075 8.038299 40 H 7.068457 7.169820 7.725705 2.692945 5.585119 41 H 3.358287 5.065742 5.002503 3.154101 4.414043 42 H 3.376724 6.948123 5.218356 6.904249 5.946839 43 H 2.129348 6.938555 3.783339 6.532513 4.530009 44 H 2.971427 5.153165 2.542294 3.533479 2.451457 45 H 4.131067 4.681263 3.705991 2.394666 3.255356 46 H 4.353229 7.438350 6.390428 2.554053 3.054014 47 H 4.500979 8.580174 6.691429 3.838812 2.508830 48 H 3.199622 7.596620 5.773572 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264146 0.000000 38 H 4.686519 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845173 10.139069 7.350628 5.424786 42 H 10.993526 12.213364 13.901189 11.568686 9.467834 43 H 9.609600 11.098053 13.062254 11.487153 9.183559 44 H 5.522790 6.718523 8.684812 7.984398 5.778431 45 H 4.826088 5.501528 7.205775 6.319716 4.273469 46 H 5.800389 6.802815 8.359022 6.286869 3.970159 47 H 5.429814 6.937258 8.818640 7.498671 5.131806 48 H 6.718286 8.072715 9.857303 7.990334 5.624782 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478134 7.181695 6.118548 1.767180 0.000000 46 H 3.372015 6.437113 6.187961 4.651481 4.331312 47 H 4.720723 6.816597 6.074778 4.767092 4.906075 48 H 3.316141 5.104178 4.705439 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971867006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573360908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3462 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2546 485. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000092 0.000005416 0.000002053 2 9 0.000002817 0.000004154 0.000001902 3 9 -0.000002524 -0.000002217 -0.000001190 4 8 -0.000001053 -0.000001249 -0.000000647 5 7 0.000004716 -0.000001085 -0.000000009 6 7 0.000004409 -0.000003552 -0.000000720 7 7 0.000006987 -0.000002937 -0.000000232 8 7 -0.000001423 0.000001241 0.000000250 9 7 -0.000003604 -0.000007204 -0.000003217 10 6 0.000005968 -0.000004598 -0.000000872 11 6 0.000006060 -0.000000776 0.000000639 12 6 0.000003000 0.000000511 0.000000604 13 6 0.000000270 0.000000654 0.000000279 14 6 -0.000001118 0.000003037 0.000001020 15 6 -0.000003829 0.000003294 0.000000743 16 6 -0.000000798 0.000002989 0.000001012 17 6 -0.000000355 0.000003776 0.000001375 18 6 -0.000001033 0.000001608 0.000000461 19 6 -0.000003065 -0.000005766 -0.000002552 20 6 -0.000001582 -0.000000306 -0.000000286 21 6 -0.000000916 -0.000000107 -0.000000183 22 6 -0.000001411 -0.000001898 -0.000000908 23 6 -0.000002624 -0.000003894 -0.000001852 24 6 -0.000003299 -0.000004091 -0.000001958 25 6 -0.000002837 -0.000002278 -0.000001242 26 6 0.000000227 0.000000864 0.000000340 27 6 -0.000001167 -0.000000751 -0.000000436 28 6 -0.000001200 -0.000000680 -0.000000290 29 6 -0.000000001 0.000001104 0.000000367 30 6 0.000001347 0.000002726 0.000001182 31 6 0.000001362 0.000002578 0.000001219 32 1 0.000006330 -0.000006381 -0.000001601 33 1 0.000006570 0.000000850 0.000001212 34 1 -0.000001255 -0.000001140 -0.000000562 35 1 -0.000000096 0.000004572 0.000001719 36 1 0.000000061 0.000004580 0.000001742 37 1 0.000000092 0.000001384 0.000000543 38 1 -0.000000843 -0.000001755 -0.000000750 39 1 -0.000004286 -0.000005620 -0.000002691 40 1 -0.000003375 -0.000002427 -0.000001369 41 1 -0.000002169 -0.000002099 -0.000001103 42 1 -0.000000095 0.000001129 0.000000391 43 1 0.000002382 0.000004059 0.000001850 44 1 0.000003856 0.000002247 0.000001344 45 1 0.000002979 0.000000086 0.000000446 46 1 -0.000004797 0.000001709 0.000000018 47 1 -0.000004754 0.000004839 0.000001201 48 1 -0.000004018 0.000003405 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007204 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000034 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= -2.59D-11 DEPred=-1.39D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.59733497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 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0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.824622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902449 8.102856 6.706415 2 9 0 -1.699267 11.030202 3.033329 3 9 0 2.320428 9.171559 -0.074993 4 8 0 1.177583 8.315589 4.491136 5 7 0 1.079845 11.286278 4.981156 6 7 0 2.365017 11.070265 5.328344 7 7 0 2.159984 13.023988 4.212445 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576367 4.014623 12.029199 10 6 0 2.968606 12.139589 4.846935 11 6 0 0.978610 12.447412 4.314621 12 6 0 0.046898 10.313634 5.240531 13 6 0 0.063550 9.133598 4.239014 14 6 0 -1.257828 8.318817 4.395545 15 6 0 -1.261730 7.089070 3.486854 16 6 0 -1.427505 7.895017 5.824000 17 6 0 -2.170452 7.374825 8.072026 18 6 0 -0.877063 7.027922 7.795429 19 6 0 2.820371 4.524970 11.313532 20 6 0 0.069202 6.385526 8.712605 21 6 0 -0.208798 6.272119 10.078868 22 6 0 0.686805 5.661121 10.934428 23 6 0 1.889665 5.153242 10.432874 24 6 0 2.180767 5.263856 9.070551 25 6 0 1.275263 5.874592 8.223259 26 6 0 0.192238 9.629925 2.811446 27 6 0 1.221018 9.172599 1.994427 28 6 0 1.316972 9.629086 0.693061 29 6 0 0.422668 10.534047 0.153059 30 6 0 -0.605848 11.000363 0.960023 31 6 0 -0.699044 10.542226 2.258832 32 1 0 4.029082 12.289083 4.964754 33 1 0 0.039472 12.822868 3.943795 34 1 0 0.993770 7.855458 5.327933 35 1 0 -2.085063 8.974377 4.124951 36 1 0 -2.727332 7.232062 8.981698 37 1 0 -1.126519 6.675010 10.482830 38 1 0 0.465370 5.580085 11.988530 39 1 0 3.109695 4.870427 8.684151 40 1 0 1.494100 5.955035 7.169080 41 1 0 1.937959 8.466330 2.381119 42 1 0 0.532954 10.865652 -0.868442 43 1 0 -1.330822 11.713270 0.596413 44 1 0 -0.907582 10.831373 5.208801 45 1 0 0.198790 9.920671 6.242960 46 1 0 -0.410932 6.452185 3.721425 47 1 0 -2.176955 6.517099 3.627394 48 1 0 -1.196990 7.386889 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848563 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647513 4.215518 4.784174 0.000000 5 N 5.382319 3.403390 5.619228 3.012419 0.000000 6 N 6.200871 4.667666 5.727401 3.114347 1.348655 7 N 7.487701 4.501035 5.766201 4.817863 2.185693 8 N 2.551119 5.225408 7.391483 2.794644 4.523116 9 N 9.328490 12.568864 13.216763 9.004158 10.429981 10 C 7.363571 5.129225 5.784005 4.237610 2.076915 11 C 6.297497 3.289562 5.639185 4.140376 1.342665 12 C 3.966737 2.904187 5.893053 2.415000 1.442322 13 C 3.993450 2.856275 4.868840 1.404911 2.493524 14 C 2.844563 3.066286 5.789369 2.437288 3.822758 15 C 3.753037 3.991196 5.464007 2.909154 5.033136 16 C 1.731274 4.206077 7.104554 2.956331 4.300912 17 C 1.711941 6.242777 9.474712 4.991708 5.951250 18 C 2.538429 6.274700 8.761430 4.098537 5.466554 19 C 8.171747 11.458923 12.310127 7.975752 9.425694 20 C 3.975516 7.546832 9.489567 4.772258 6.241993 21 C 4.688367 8.631365 10.858390 6.109056 7.265608 22 C 6.059777 9.846204 11.670443 6.985919 8.199897 23 C 6.749154 10.108035 11.258229 6.768438 8.245676 24 C 6.283959 9.206164 9.946387 5.593790 7.362387 25 C 4.971846 7.897057 8.990181 4.460577 6.311558 26 C 5.203827 2.363852 3.615359 2.349414 2.870364 27 C 6.352177 3.613594 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603290 29 C 7.740385 3.611749 2.347312 4.930554 4.930340 30 C 6.833077 2.344152 3.602621 4.780941 4.369533 31 C 5.530508 1.355880 4.054957 3.669173 3.336032 32 H 8.282753 6.174881 6.167455 4.913656 3.115106 33 H 6.210111 2.658159 5.889438 4.680859 2.125936 34 H 4.140283 4.753594 5.716971 0.972490 3.449376 35 H 2.844579 2.359426 6.089890 3.348574 4.011809 36 H 2.442511 7.132032 10.548231 6.048763 6.850956 37 H 4.410667 8.648168 11.383401 6.625766 7.510010 38 H 6.753319 10.704441 12.722756 8.012562 9.057677 39 H 7.106751 9.643689 9.790061 5.760519 7.680860 40 H 4.914960 7.284185 7.969030 3.583822 5.777609 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764331 4.498188 2.587387 5.970213 5.890145 43 H 7.268922 2.557516 4.499190 5.745015 5.021913 44 H 3.696911 2.323570 6.410422 3.345464 2.051493 45 H 3.624489 3.890425 6.706642 2.569671 2.057496 46 H 4.224042 4.805364 5.410001 2.566731 5.213233 47 H 3.538550 4.577029 6.401584 3.903017 5.931652 48 H 4.648387 3.725027 4.678878 3.271170 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849096 6.687455 0.000000 9 N 9.805657 12.011513 7.606904 0.000000 10 C 1.318912 1.355953 6.150981 10.861370 0.000000 11 C 2.201430 1.318532 5.760395 11.720707 2.082834 12 C 2.440058 3.587216 3.289145 9.910635 3.467768 13 C 3.199073 4.419375 2.954251 9.961464 4.224322 14 C 4.643876 5.818384 2.463370 10.008406 5.715312 15 C 5.691598 6.888966 3.133197 10.287422 6.727057 16 C 4.971027 6.463245 1.301480 8.865703 6.188445 17 C 6.461776 8.097042 2.300805 7.744424 7.714539 18 C 5.739175 7.616707 1.376340 6.843816 7.043573 19 C 8.880918 11.094812 6.465149 1.159381 9.991059 20 C 6.218583 8.288063 2.455724 5.377842 7.513933 21 C 7.225940 9.252772 3.729504 4.819497 8.479164 22 C 7.968903 10.078052 4.867718 3.501293 9.177948 23 C 7.829007 10.035710 5.070850 2.586439 9.009766 24 C 6.910314 9.155396 4.228682 3.501697 8.107732 25 C 6.046744 8.245194 2.849258 4.820762 7.315543 26 C 3.623579 4.165871 4.410380 11.311539 4.260264 27 C 4.003108 4.542517 5.168122 11.526015 4.471453 28 C 4.966009 4.962065 6.510773 12.850490 5.126908 29 C 5.553722 5.069190 7.179012 13.910118 5.576024 30 C 5.283290 4.724737 6.658579 13.741111 5.402096 31 C 4.369119 4.260257 5.336461 12.503952 4.764610 32 H 2.094475 2.144663 6.881646 10.889353 1.077422 33 H 3.224400 2.146904 6.089135 12.468703 3.140440 34 H 3.495040 5.414617 1.963203 8.144248 4.741848 35 H 5.064002 5.867489 3.314918 10.914581 6.006613 36 H 7.349205 8.954219 3.340512 7.705569 8.580431 37 H 7.620881 9.509383 4.075698 5.620147 8.854095 38 H 8.837920 10.897290 5.825664 3.482905 10.014773 39 H 7.089004 9.347656 4.861877 3.484182 8.221001 40 H 5.505668 7.691241 2.492031 5.632210 6.768695 41 H 3.955881 4.916838 4.920318 10.751164 4.542611 42 H 6.465174 5.755089 8.247497 14.918046 6.341991 43 H 6.038531 5.194169 7.413556 14.630730 6.060839 44 H 3.283484 3.900032 3.763825 10.634459 4.106971 45 H 2.617371 4.195218 2.695270 8.931404 3.813708 46 H 5.622699 7.073847 2.924825 9.532018 6.710784 47 H 6.652373 7.841616 3.442821 10.485868 7.718580 48 H 5.881059 6.795666 4.132946 11.228263 6.762001 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438664 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866527 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054489 4.644416 4.772423 3.903910 4.683079 18 C 6.703015 4.263461 4.238715 3.656583 4.326144 19 C 10.730420 8.836408 8.881909 8.881639 9.192118 20 C 7.544252 5.242692 5.250233 4.912802 5.438274 21 C 8.530575 6.309415 6.508927 6.131035 6.725379 22 C 9.484763 7.380773 7.568032 7.321334 7.829570 23 C 9.563888 7.548898 7.585634 7.508457 7.869302 24 C 8.698708 6.687503 6.542267 6.558384 6.808807 25 C 7.652935 5.487316 5.288060 5.200209 5.508613 26 C 3.288791 2.527654 1.516856 2.516161 3.004354 27 C 4.020754 3.635617 2.525752 3.555135 3.568258 28 C 4.601429 4.770868 3.793463 4.696253 4.572381 29 C 4.613961 5.106090 4.334196 5.072474 5.081264 30 C 3.982184 4.384111 3.832061 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453790 5.119494 6.636145 7.564192 33 H 1.077247 2.824507 3.701141 4.708878 5.897317 34 H 4.702454 2.635685 1.919556 2.480674 3.010681 35 H 4.635087 2.753794 2.157521 1.089632 2.153933 36 H 7.919311 5.584690 5.822191 4.936930 5.688738 37 H 8.706262 6.488311 6.815142 6.306693 7.009522 38 H 10.310794 8.253308 8.534865 8.253695 8.805589 39 H 9.002501 7.132163 6.871162 7.025581 7.144483 40 H 7.110880 4.981071 4.553572 4.566515 4.737026 41 H 4.528554 3.894212 2.722211 3.780572 3.654792 42 H 5.437345 6.153091 5.413544 6.115785 6.037554 43 H 4.438188 5.042314 4.676272 5.095198 5.453682 44 H 2.639859 1.086321 2.183122 2.664018 4.134653 45 H 3.272771 1.087361 2.157214 2.846157 4.212742 46 H 6.182674 4.174695 2.771824 2.157773 1.088349 47 H 6.752665 4.686300 3.498573 2.163572 1.088366 48 H 5.818015 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598284 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392498 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938254 3.753424 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192050 5.723103 10.259294 6.735350 27 C 4.828304 7.188273 6.530942 10.535848 7.363991 28 C 6.071713 8.467169 7.875498 11.878830 8.740178 29 C 6.522821 8.911509 8.508115 12.900160 9.518455 30 C 5.828942 8.134684 7.910538 12.683250 9.047372 31 C 4.499867 6.781644 6.560177 11.427215 7.714891 32 H 7.058361 8.499369 7.730639 10.101950 8.036107 33 H 5.474569 7.183817 7.018298 11.441220 8.011355 34 H 2.471887 4.215846 3.205209 7.089147 3.804146 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050510 4.634702 2.667381 3.396671 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848318 7.103298 6.269619 9.803110 6.921684 42 H 7.580030 9.971270 9.580134 13.922535 10.586928 43 H 6.474262 8.684001 8.601407 13.555836 9.809052 44 H 3.044829 4.662684 4.599763 9.536042 5.744241 45 H 2.631281 3.929392 3.454795 7.854742 4.314300 46 H 2.745179 4.782771 4.140804 8.473226 5.014663 47 H 2.699150 4.526642 4.395814 9.381821 5.560747 48 H 3.427842 5.713701 5.375105 10.150668 6.475186 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015679 9.054216 9.000451 7.886266 6.675567 27 C 8.707200 9.619744 9.370684 8.140695 7.048272 28 C 10.084175 11.001248 10.734297 9.485975 8.414384 29 C 10.820557 11.834402 11.695287 10.506544 9.357647 30 C 10.279458 11.387151 11.408388 10.317625 9.086622 31 C 8.923403 10.050459 10.127070 9.085924 7.826819 32 H 8.962010 9.525633 9.241086 8.344318 7.703704 33 H 8.978478 10.028888 10.215407 9.381227 8.253456 34 H 5.150195 6.028443 5.845085 4.704524 3.519372 35 H 6.802330 8.064111 8.377914 7.511606 6.139755 36 H 2.910032 4.235249 5.267263 5.288777 4.294033 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287247 9.088106 8.706874 7.420464 6.425486 42 H 11.895139 12.900331 12.735464 11.527314 10.398111 43 H 10.990087 12.147998 12.254039 11.213260 9.952418 44 H 6.707656 7.877587 8.207114 7.446359 6.198504 45 H 5.309637 6.355454 6.568320 5.797364 4.631537 46 H 6.363204 7.338816 7.212736 6.061533 4.841836 47 H 6.749458 7.894718 8.044382 7.084372 5.783823 48 H 7.780932 8.868507 8.852835 7.736657 6.467108 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140936 5.140091 5.716510 6.264087 6.259493 33 H 3.391229 4.303550 4.732813 4.444684 3.555398 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235029 8.256943 9.529094 9.938333 9.113070 37 H 8.325910 9.154336 10.513648 11.135363 10.472040 38 H 10.034674 10.647031 12.029433 12.830508 12.335108 39 H 8.102657 8.174852 9.471865 10.586607 10.537720 40 H 5.847105 6.099535 7.447741 8.446293 8.271487 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175523 5.236267 4.262829 45 H 3.443815 4.433350 5.668927 6.124806 5.451843 46 H 3.360046 3.611985 4.716921 5.485410 5.324402 47 H 3.996065 4.611343 5.522889 5.913113 5.448201 48 H 2.664160 3.039034 3.795497 4.215041 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720900 0.000000 33 H 2.930159 4.152623 0.000000 34 H 4.416303 5.385355 5.244205 0.000000 35 H 2.803854 7.005377 4.399698 3.489751 0.000000 36 H 7.763251 9.346573 8.018278 5.252163 5.199632 37 H 9.097925 9.409952 9.050672 5.697547 6.828508 38 H 10.983886 10.346213 10.833146 7.058334 8.936543 39 H 9.378728 8.349589 9.753900 4.965053 8.038298 40 H 7.068433 7.169752 7.725641 2.692909 5.585119 41 H 3.358287 5.065709 5.002563 3.154104 4.414042 42 H 3.376724 6.948038 5.218414 6.904251 5.946839 43 H 2.129348 6.938482 3.783368 6.532513 4.530010 44 H 2.971433 5.153166 2.542282 3.533470 2.451454 45 H 4.131067 4.681273 3.705980 2.394655 3.255367 46 H 4.353232 7.438344 6.390455 2.554062 3.054014 47 H 4.500981 8.580165 6.691441 3.838820 2.508829 48 H 3.199626 7.596594 5.773600 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264134 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291270 0.000000 40 H 4.768319 4.285667 4.942264 2.466164 0.000000 41 H 8.176552 8.845201 10.139097 7.350626 5.424775 42 H 10.993530 12.213382 13.901205 11.568680 9.467825 43 H 9.609603 11.098065 13.062258 11.487132 9.183540 44 H 5.522797 6.718532 8.684801 7.984326 5.778360 45 H 4.826126 5.501569 7.205784 6.319632 4.273382 46 H 5.800378 6.802816 8.359037 6.286925 3.970218 47 H 5.429794 6.937244 8.818644 7.498733 5.131871 48 H 6.718274 8.072713 9.857313 7.990378 5.624823 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245734 4.714975 0.000000 45 H 4.478129 7.181691 6.118547 1.767179 0.000000 46 H 3.372016 6.437118 6.187965 4.651477 4.331315 47 H 4.720723 6.816601 6.074782 4.767087 4.906083 48 H 3.316140 5.104183 4.705445 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973419415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574913269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000014 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2086 326. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 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 0.000000090 0.000005400 0.000002060 2 9 0.000002789 0.000004122 0.000001968 3 9 -0.000002558 -0.000002206 -0.000001156 4 8 -0.000000962 -0.000001273 -0.000000575 5 7 0.000004305 -0.000001348 0.000000329 6 7 0.000004359 -0.000003531 -0.000000816 7 7 0.000007239 -0.000002917 -0.000000125 8 7 -0.000001400 0.000001143 0.000000270 9 7 -0.000003522 -0.000007258 -0.000003196 10 6 0.000005947 -0.000004333 -0.000000949 11 6 0.000006239 -0.000000995 0.000000322 12 6 0.000003013 0.000000623 0.000000610 13 6 0.000000235 0.000000903 0.000000367 14 6 -0.000001011 0.000003059 0.000000996 15 6 -0.000003848 0.000003233 0.000000709 16 6 -0.000000934 0.000003056 0.000001031 17 6 -0.000000198 0.000003835 0.000001435 18 6 -0.000001131 0.000001562 0.000000470 19 6 -0.000003203 -0.000005714 -0.000002590 20 6 -0.000001614 -0.000000269 -0.000000356 21 6 -0.000000851 -0.000000125 -0.000000142 22 6 -0.000001393 -0.000001874 -0.000000881 23 6 -0.000002635 -0.000003878 -0.000001790 24 6 -0.000003369 -0.000004083 -0.000002034 25 6 -0.000002819 -0.000002315 -0.000001236 26 6 0.000000128 0.000000871 0.000000353 27 6 -0.000001181 -0.000000754 -0.000000423 28 6 -0.000001258 -0.000000559 -0.000000520 29 6 0.000000014 0.000001046 0.000000452 30 6 0.000001374 0.000002668 0.000001240 31 6 0.000001498 0.000002527 0.000001098 32 1 0.000006265 -0.000006397 -0.000001566 33 1 0.000006547 0.000000894 0.000001175 34 1 -0.000001272 -0.000001123 -0.000000626 35 1 -0.000000089 0.000004563 0.000001714 36 1 0.000000080 0.000004563 0.000001735 37 1 0.000000088 0.000001430 0.000000546 38 1 -0.000000823 -0.000001735 -0.000000793 39 1 -0.000004280 -0.000005651 -0.000002697 40 1 -0.000003392 -0.000002452 -0.000001368 41 1 -0.000002129 -0.000002118 -0.000001055 42 1 -0.000000085 0.000001110 0.000000429 43 1 0.000002369 0.000004063 0.000001845 44 1 0.000003954 0.000002241 0.000001385 45 1 0.000002982 0.000000029 0.000000371 46 1 -0.000004811 0.000001725 0.000000011 47 1 -0.000004748 0.000004855 0.000001212 48 1 -0.000004001 0.000003387 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007258 RMS 0.000002682 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 0.000000042 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 4.50D-11 DEPred=-1.82D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.07601286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 -0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 -0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 -0.00000 0.00000 -0.00000 -0.00000 1.97148 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 -0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 -0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A59 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A63 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A64 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A65 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A66 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 -0.00000 0.00000 0.00000 0.00000 2.13474 A68 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A69 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A70 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A71 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A72 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A73 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A74 2.14013 -0.00000 0.00000 -0.00000 -0.00000 2.14013 A75 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 A76 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A77 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A79 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A80 2.08359 0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13299 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24162 -0.00000 0.00000 0.00002 0.00002 1.24164 D6 -0.85336 0.00000 0.00000 0.00002 0.00002 -0.85334 D7 -2.93646 0.00000 0.00000 0.00002 0.00002 -2.93644 D8 0.00643 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D11 -3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D12 -3.07208 -0.00000 0.00000 -0.00000 -0.00000 -3.07208 D13 0.08193 0.00000 0.00000 0.00000 0.00000 0.08193 D14 -1.34927 -0.00000 0.00000 -0.00004 -0.00004 -1.34930 D15 2.79537 -0.00000 0.00000 -0.00004 -0.00004 2.79533 D16 0.74828 -0.00000 0.00000 -0.00004 -0.00004 0.74824 D17 1.70619 -0.00000 0.00000 -0.00004 -0.00004 1.70616 D18 -0.43235 -0.00000 0.00000 -0.00004 -0.00004 -0.43240 D19 -2.47944 -0.00000 0.00000 -0.00004 -0.00004 -2.47948 D20 -0.00284 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D21 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D22 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D23 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D26 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D27 -3.13873 -0.00000 0.00000 -0.00001 -0.00001 -3.13874 D28 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D29 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0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.898359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902431 8.102900 6.706433 2 9 0 -1.699291 11.030181 3.033299 3 9 0 2.320452 9.171561 -0.074974 4 8 0 1.177588 8.315626 4.491157 5 7 0 1.079818 11.286301 4.981165 6 7 0 2.364975 11.070310 5.328423 7 7 0 2.159982 13.023992 4.212446 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576361 4.014558 12.029161 10 6 0 2.968580 12.139622 4.847008 11 6 0 0.978608 12.447410 4.314583 12 6 0 0.046866 10.313658 5.240524 13 6 0 0.063544 9.133615 4.239018 14 6 0 -1.257823 8.318816 4.395546 15 6 0 -1.261702 7.089062 3.486865 16 6 0 -1.427502 7.895025 5.824003 17 6 0 -2.170432 7.374868 8.072043 18 6 0 -0.877053 7.027938 7.795433 19 6 0 2.820367 4.524920 11.313502 20 6 0 0.069209 6.385527 8.712602 21 6 0 -0.208761 6.272165 10.078874 22 6 0 0.686838 5.661151 10.934426 23 6 0 1.889664 5.153210 10.432854 24 6 0 2.180737 5.263780 9.070520 25 6 0 1.275236 5.874533 8.223237 26 6 0 0.192236 9.629929 2.811445 27 6 0 1.221028 9.172609 1.994439 28 6 0 1.316984 9.629082 0.693068 29 6 0 0.422671 10.534023 0.153049 30 6 0 -0.605858 11.000333 0.960001 31 6 0 -0.699057 10.542210 2.258814 32 1 0 4.029048 12.289128 4.964875 33 1 0 0.039484 12.822845 3.943698 34 1 0 0.993770 7.855486 5.327948 35 1 0 -2.085065 8.974363 4.124941 36 1 0 -2.727305 7.232121 8.981722 37 1 0 -1.126455 6.675105 10.482849 38 1 0 0.465427 5.580149 11.988536 39 1 0 3.109639 4.870303 8.684107 40 1 0 1.494048 5.954942 7.169050 41 1 0 1.937977 8.466355 2.381144 42 1 0 0.532959 10.865618 -0.868454 43 1 0 -1.330841 11.713226 0.596378 44 1 0 -0.907614 10.831395 5.208770 45 1 0 0.198739 9.920703 6.242959 46 1 0 -0.410897 6.452191 3.721446 47 1 0 -2.176920 6.517078 3.627403 48 1 0 -1.196959 7.386873 2.441883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848550 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647500 4.215518 4.784174 0.000000 5 N 5.382276 3.403414 5.619239 3.012404 0.000000 6 N 6.200806 4.667705 5.727472 3.114352 1.348655 7 N 7.487667 4.501074 5.766190 4.817830 2.185693 8 N 2.551119 5.225420 7.391474 2.794644 4.523126 9 N 9.328490 12.568890 13.216734 9.004154 10.430015 10 C 7.363515 5.129271 5.784061 4.237597 2.076915 11 C 6.297474 3.289585 5.639144 4.140339 1.342665 12 C 3.966698 2.904190 5.893055 2.414998 1.442322 13 C 3.993435 2.856276 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437290 3.822759 15 C 3.753062 3.991193 5.464003 2.909158 5.033137 16 C 1.731274 4.206080 7.104551 2.956329 4.300905 17 C 1.711941 6.242774 9.474705 4.991694 5.951215 18 C 2.538429 6.274707 8.761420 4.098528 5.466544 19 C 8.171747 11.458948 12.310101 7.975748 9.425724 20 C 3.975516 7.546846 9.489551 4.772251 6.241998 21 C 4.688369 8.631369 10.858364 6.109033 7.265579 22 C 6.059779 9.846213 11.670414 6.985899 8.199882 23 C 6.749153 10.108057 11.258205 6.768433 8.245700 24 C 6.283956 9.206196 9.946373 5.593803 7.362446 25 C 4.971843 7.897087 8.990171 4.460593 6.311613 26 C 5.203817 2.363852 3.615359 2.349413 2.870375 27 C 6.352171 3.613594 2.343332 2.640059 3.661717 28 C 7.502884 4.066654 1.343935 4.021204 4.603303 29 C 7.740381 3.611749 2.347312 4.930554 4.930362 30 C 6.833070 2.344152 3.602620 4.780941 4.369559 31 C 5.530498 1.355880 4.054957 3.669173 3.336055 32 H 8.282689 6.174934 6.167544 4.913649 3.115106 33 H 6.210109 2.658159 5.889347 4.680814 2.125935 34 H 4.140268 4.753597 5.716967 0.972490 3.449370 35 H 2.844580 2.359426 6.089890 3.348576 4.011816 36 H 2.442512 7.132027 10.548224 6.048747 6.850913 37 H 4.410670 8.648158 11.383370 6.625730 7.509947 38 H 6.753322 10.704444 12.722721 8.012534 9.057643 39 H 7.106748 9.643731 9.790053 5.760547 7.680949 40 H 4.914953 7.284223 7.969032 3.583865 5.777700 41 H 6.501521 4.497581 2.583818 2.247903 3.930477 42 H 8.764327 4.498188 2.587387 5.970213 5.890168 43 H 7.268914 2.557516 4.499190 5.745015 5.021941 44 H 3.696887 2.323563 6.410414 3.345464 2.051495 45 H 3.624427 3.890422 6.706650 2.569674 2.057494 46 H 4.224066 4.805362 5.409995 2.566735 5.213228 47 H 3.538590 4.577028 6.401581 3.903021 5.931652 48 H 4.648410 3.725024 4.678874 3.271174 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849088 6.687459 0.000000 9 N 9.805660 12.011539 7.606901 0.000000 10 C 1.318912 1.355953 6.150974 10.861371 0.000000 11 C 2.201429 1.318532 5.760410 11.720751 2.082834 12 C 2.440057 3.587216 3.289167 9.910680 3.467768 13 C 3.199090 4.419366 2.954258 9.961473 4.224330 14 C 4.643883 5.818385 2.463367 10.008399 5.715318 15 C 5.691613 6.888961 3.133178 10.287383 6.727067 16 C 4.971008 6.463240 1.301480 8.865700 6.188430 17 C 6.461707 8.097011 2.300805 7.744424 7.714478 18 C 5.739134 7.616696 1.376340 6.843815 7.043538 19 C 8.880916 11.094834 6.465147 1.159381 9.991056 20 C 6.218553 8.288061 2.455723 5.377841 7.513906 21 C 7.225863 9.252735 3.729501 4.819498 8.479091 22 C 7.968840 10.078026 4.867715 3.501293 9.177886 23 C 7.828998 10.035725 5.070848 2.586439 9.009755 24 C 6.910356 9.155447 4.228681 3.501696 8.107771 25 C 6.046782 8.245241 2.849258 4.820761 7.315578 26 C 3.623627 4.165872 4.410382 11.311541 4.260300 27 C 4.003166 4.542504 5.168117 11.526002 4.471494 28 C 4.966079 4.962064 6.510768 12.850474 5.126967 29 C 5.553796 5.069211 7.179010 13.910112 5.576096 30 C 5.283357 4.724772 6.658582 13.741117 5.402167 31 C 4.369174 4.260284 5.336466 12.503964 4.764664 32 H 2.094474 2.144663 6.881632 10.889333 1.077422 33 H 3.224400 2.146904 6.089159 12.468766 3.140440 34 H 3.495038 5.414596 1.963201 8.144246 4.741835 35 H 5.064013 5.867503 3.314919 10.914582 6.006628 36 H 7.349123 8.954180 3.340512 7.705569 8.580357 37 H 7.620762 9.509312 4.075693 5.620148 8.853981 38 H 8.837831 10.897243 5.825661 3.482906 10.014684 39 H 7.089092 9.347740 4.861877 3.484181 8.221084 40 H 5.505761 7.691323 2.492031 5.632210 6.768781 41 H 3.955928 4.916809 4.920310 10.751141 4.542634 42 H 6.465251 5.755113 8.247494 14.918036 6.342069 43 H 6.038597 5.194218 7.413561 14.630742 6.060914 44 H 3.283480 3.900038 3.763862 10.634520 4.106971 45 H 2.617356 4.195219 2.695292 8.931462 3.813699 46 H 5.622710 7.073830 2.924801 9.531967 6.710784 47 H 6.652383 7.841615 3.442798 10.485818 7.718588 48 H 5.881088 6.795665 4.132929 11.228223 6.762024 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438646 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866515 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892057 2.503897 1.499627 2.477757 17 C 7.054476 4.644393 4.772412 3.903911 4.683090 18 C 6.703020 4.263466 4.238713 3.656581 4.326136 19 C 10.730461 8.836450 8.881918 8.881633 9.192081 20 C 7.544269 5.242712 5.250235 4.912799 5.438254 21 C 8.530565 6.309409 6.508915 6.131030 6.725369 22 C 9.484765 7.380779 7.568024 7.321328 7.829553 23 C 9.563923 7.548935 7.585641 7.508451 7.869269 24 C 8.698769 6.687566 6.542289 6.558378 6.808762 25 C 7.652991 5.487376 5.288082 5.200205 5.508571 26 C 3.288769 2.527655 1.516856 2.516161 3.004352 27 C 4.020716 3.635618 2.525752 3.555135 3.568256 28 C 4.601396 4.770871 3.793463 4.696252 4.572377 29 C 4.613944 5.106094 4.334196 5.072473 5.081259 30 C 3.982184 4.384114 3.832061 4.406650 4.702469 31 C 3.266578 3.082083 2.546941 3.133899 3.707953 32 H 3.122998 4.453789 5.119507 6.636153 7.564208 33 H 1.077247 2.824506 3.701110 4.708869 5.897292 34 H 4.702436 2.635693 1.919558 2.480670 3.010673 35 H 4.635096 2.753792 2.157521 1.089632 2.153933 36 H 7.919294 5.584662 5.822178 4.936931 5.688753 37 H 8.706222 6.488276 6.815116 6.306688 7.009526 38 H 10.310780 8.253300 8.534850 8.253689 8.805578 39 H 9.002587 7.132247 6.871196 7.025576 7.144427 40 H 7.110963 4.981159 4.553613 4.566511 4.736969 41 H 4.528507 3.894212 2.722211 3.780572 3.654791 42 H 5.437329 6.153094 5.413544 6.115783 6.037548 43 H 4.438201 5.042317 4.676273 5.095196 5.453676 44 H 2.639869 1.086321 2.183123 2.664025 4.134657 45 H 3.272778 1.087361 2.157212 2.846147 4.212735 46 H 6.182652 4.174694 2.771824 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818001 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586464 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140471 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192042 5.723100 10.259296 6.735349 27 C 4.828302 7.188264 6.530934 10.535836 7.363982 28 C 6.071710 8.467162 7.875491 11.878816 8.740167 29 C 6.522819 8.911503 8.508111 12.900154 9.518450 30 C 5.828941 8.134680 7.910538 12.683256 9.047374 31 C 4.499866 6.781639 6.560179 11.427226 7.714896 32 H 7.058341 8.499294 7.730590 10.101925 8.036062 33 H 5.474578 7.183830 7.018323 11.441280 8.011391 34 H 2.471880 4.215830 3.205199 7.089145 3.804139 35 H 2.117587 4.259728 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718740 2.721929 4.570633 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032369 2.676901 4.580455 2.144324 41 H 4.848314 7.103288 6.269607 9.803088 6.921669 42 H 7.580028 9.971266 9.580129 13.922527 10.586922 43 H 6.474262 8.683998 8.601409 13.555848 9.809057 44 H 3.044842 4.662683 4.599787 9.536101 5.744281 45 H 2.631265 3.929350 3.454793 7.854795 4.314323 46 H 2.745178 4.782781 4.140792 8.473178 5.014637 47 H 2.699151 4.526661 4.395805 9.381774 5.560723 48 H 3.427843 5.713711 5.375097 10.150631 6.475167 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015666 9.054206 9.000453 7.886280 6.675581 27 C 8.707179 9.619723 9.370672 8.140695 7.048275 28 C 10.084154 11.001227 10.734283 9.485971 8.414383 29 C 10.820543 11.834388 11.695281 10.506548 9.357652 30 C 10.279451 11.387146 11.408393 10.317639 9.086635 31 C 8.923397 10.050457 10.127079 9.085944 7.826838 32 H 8.961911 9.525544 9.241054 8.344345 7.703729 33 H 8.978498 10.028919 10.215460 9.381297 8.253519 34 H 5.150173 6.028425 5.845082 4.704538 3.519389 35 H 6.802331 8.064112 8.377915 7.511607 6.139756 36 H 2.910038 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384037 2.136547 1.079655 41 H 8.287220 9.088078 8.706854 7.420456 6.425482 42 H 11.895124 12.900316 12.735456 11.527314 10.398113 43 H 10.990084 12.147999 12.254049 11.213278 9.952434 44 H 6.707674 7.877616 8.207168 7.446433 6.198575 45 H 5.309626 6.355461 6.568367 5.797443 4.631613 46 H 6.363188 7.338790 7.212692 6.061475 4.841782 47 H 6.749453 7.894701 8.044340 7.084310 5.783765 48 H 7.780922 8.868489 8.852803 7.736613 6.467069 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140985 5.140152 5.716596 6.264185 6.259582 33 H 3.391171 4.303473 4.732729 4.444609 3.555343 34 H 3.181806 3.591482 4.973151 5.854938 5.614966 35 H 2.709454 3.938095 4.876511 4.949465 4.038497 36 H 7.235020 8.256934 9.529087 9.938328 9.113066 37 H 8.325886 9.154306 10.513620 11.135341 10.472023 38 H 10.034657 10.647004 12.029407 12.830489 12.335098 39 H 8.102681 8.174861 9.471869 10.586617 10.537742 40 H 5.847133 6.099551 7.447752 8.446307 8.271509 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175516 5.236258 4.262820 45 H 3.443817 4.433356 5.668934 6.124811 5.451846 46 H 3.360043 3.611981 4.716915 5.485403 5.324396 47 H 3.996064 4.611341 5.522885 5.913108 5.448196 48 H 2.664158 3.039033 3.795494 4.215034 3.949996 31 32 33 34 35 31 C 0.000000 32 H 5.720967 0.000000 33 H 2.930115 4.152623 0.000000 34 H 4.416303 5.385342 5.244184 0.000000 35 H 2.803854 7.005394 4.399702 3.489748 0.000000 36 H 7.763245 9.346480 8.018292 5.252147 5.199634 37 H 9.097908 9.409809 9.050670 5.697514 6.828508 38 H 10.983878 10.346091 10.833167 7.058310 8.936544 39 H 9.378757 8.349669 9.753987 4.965080 8.038299 40 H 7.068462 7.169834 7.725720 2.692954 5.585119 41 H 3.358286 5.065752 5.002485 3.154100 4.414043 42 H 3.376724 6.948147 5.218339 6.904249 5.946839 43 H 2.129348 6.938576 3.783331 6.532513 4.530009 44 H 2.971425 5.153164 2.542298 3.533482 2.451457 45 H 4.131068 4.681261 3.705994 2.394669 3.255353 46 H 4.353227 7.438351 6.390421 2.554051 3.054014 47 H 4.500978 8.580176 6.691426 3.838810 2.508830 48 H 3.199621 7.596627 5.773563 3.653528 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264149 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768310 4.285667 4.942264 2.466166 0.000000 41 H 8.176541 8.845166 10.139062 7.350627 5.424787 42 H 10.993525 12.213360 13.901185 11.568686 9.467835 43 H 9.609600 11.098052 13.062254 11.487158 9.183564 44 H 5.522790 6.718523 8.684817 7.984416 5.778449 45 H 4.826078 5.501520 7.205775 6.319738 4.273491 46 H 5.800391 6.802815 8.359018 6.286855 3.970144 47 H 5.429819 6.937261 8.818638 7.498655 5.131790 48 H 6.718288 8.072715 9.857300 7.990323 5.624771 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245725 4.714966 0.000000 45 H 4.478135 7.181697 6.118548 1.767180 0.000000 46 H 3.372013 6.437110 6.187959 4.651482 4.331311 47 H 4.720722 6.816596 6.074777 4.767094 4.906072 48 H 3.316142 5.104177 4.705437 4.427653 4.776656 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704097 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971175728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5572669648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3443 3302. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 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 0.000000083 0.000005420 0.000002051 2 9 0.000002803 0.000004172 0.000001892 3 9 -0.000002520 -0.000002218 -0.000001196 4 8 -0.000001080 -0.000001239 -0.000000644 5 7 0.000004861 -0.000001008 -0.000000094 6 7 0.000004427 -0.000003552 -0.000000671 7 7 0.000006901 -0.000002909 -0.000000208 8 7 -0.000001428 0.000001245 0.000000259 9 7 -0.000003629 -0.000007187 -0.000003226 10 6 0.000005973 -0.000004719 -0.000000895 11 6 0.000006012 -0.000000726 0.000000679 12 6 0.000002995 0.000000469 0.000000600 13 6 0.000000302 0.000000591 0.000000260 14 6 -0.000001142 0.000003040 0.000001040 15 6 -0.000003826 0.000003311 0.000000756 16 6 -0.000000770 0.000002964 0.000001024 17 6 -0.000000380 0.000003757 0.000001356 18 6 -0.000001012 0.000001630 0.000000452 19 6 -0.000003014 -0.000005791 -0.000002528 20 6 -0.000001579 -0.000000308 -0.000000277 21 6 -0.000000932 -0.000000102 -0.000000195 22 6 -0.000001423 -0.000001898 -0.000000911 23 6 -0.000002632 -0.000003893 -0.000001867 24 6 -0.000003286 -0.000004091 -0.000001958 25 6 -0.000002838 -0.000002271 -0.000001247 26 6 0.000000250 0.000000865 0.000000350 27 6 -0.000001146 -0.000000757 -0.000000456 28 6 -0.000001198 -0.000000696 -0.000000241 29 6 -0.000000004 0.000001116 0.000000349 30 6 0.000001353 0.000002737 0.000001153 31 6 0.000001340 0.000002601 0.000001231 32 1 0.000006340 -0.000006373 -0.000001608 33 1 0.000006570 0.000000843 0.000001217 34 1 -0.000001251 -0.000001135 -0.000000557 35 1 -0.000000106 0.000004573 0.000001719 36 1 0.000000060 0.000004585 0.000001742 37 1 0.000000093 0.000001376 0.000000544 38 1 -0.000000847 -0.000001759 -0.000000738 39 1 -0.000004283 -0.000005614 -0.000002691 40 1 -0.000003371 -0.000002422 -0.000001364 41 1 -0.000002176 -0.000002095 -0.000001115 42 1 -0.000000098 0.000001131 0.000000392 43 1 0.000002386 0.000004056 0.000001853 44 1 0.000003821 0.000002244 0.000001334 45 1 0.000002977 0.000000094 0.000000467 46 1 -0.000004795 0.000001705 0.000000021 47 1 -0.000004757 0.000004833 0.000001197 48 1 -0.000004021 0.000003407 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007187 RMS 0.000002681 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 0.000000053 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= -2.23D-11 DEPred=-2.90D-11 R= 7.69D-01 Trust test= 7.69D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.17140655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44855 0.55145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 -0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 -0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 -0.00000 0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 -0.00000 0.00000 2.05481 R21 2.94846 0.00000 -0.00000 0.00000 -0.00000 2.94846 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 R26 2.05668 0.00000 -0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 -0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 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 0.000127 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.024417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902441 8.102876 6.706423 2 9 0 -1.699278 11.030192 3.033315 3 9 0 2.320439 9.171561 -0.074985 4 8 0 1.177585 8.315605 4.491145 5 7 0 1.079832 11.286288 4.981160 6 7 0 2.364998 11.070285 5.328379 7 7 0 2.159983 13.023990 4.212446 8 7 0 -0.480229 7.326218 6.511740 9 7 0 3.576364 4.014594 12.029182 10 6 0 2.968594 12.139604 4.846967 11 6 0 0.978608 12.447411 4.314605 12 6 0 0.046884 10.313644 5.240528 13 6 0 0.063548 9.133605 4.239016 14 6 0 -1.257826 8.318816 4.395545 15 6 0 -1.261717 7.089066 3.486859 16 6 0 -1.427504 7.895020 5.824001 17 6 0 -2.170443 7.374845 8.072033 18 6 0 -0.877059 7.027929 7.795430 19 6 0 2.820369 4.524948 11.313519 20 6 0 0.069205 6.385527 8.712603 21 6 0 -0.208781 6.272141 10.078871 22 6 0 0.686820 5.661135 10.934427 23 6 0 1.889665 5.153227 10.432865 24 6 0 2.180753 5.263821 9.070537 25 6 0 1.275250 5.874564 8.223249 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221022 9.172604 1.994432 28 6 0 1.316978 9.629085 0.693064 29 6 0 0.422669 10.534036 0.153055 30 6 0 -0.605853 11.000350 0.960013 31 6 0 -0.699050 10.542219 2.258824 32 1 0 4.029066 12.289103 4.964808 33 1 0 0.039476 12.822858 3.943752 34 1 0 0.993770 7.855470 5.327940 35 1 0 -2.085064 8.974371 4.124946 36 1 0 -2.727319 7.232089 8.981709 37 1 0 -1.126489 6.675055 10.482839 38 1 0 0.465396 5.580116 11.988533 39 1 0 3.109669 4.870369 8.684131 40 1 0 1.494076 5.954991 7.169066 41 1 0 1.937968 8.466341 2.381130 42 1 0 0.532957 10.865637 -0.868447 43 1 0 -1.330830 11.713250 0.596398 44 1 0 -0.907596 10.831382 5.208787 45 1 0 0.198767 9.920685 6.242959 46 1 0 -0.410916 6.452187 3.721434 47 1 0 -2.176939 6.517090 3.627398 48 1 0 -1.196976 7.386882 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848557 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647507 4.215518 4.784174 0.000000 5 N 5.382300 3.403401 5.619233 3.012412 0.000000 6 N 6.200842 4.667683 5.727432 3.114349 1.348655 7 N 7.487685 4.501052 5.766196 4.817849 2.185693 8 N 2.551119 5.225413 7.391479 2.794644 4.523121 9 N 9.328490 12.568876 13.216751 9.004156 10.429996 10 C 7.363545 5.129245 5.784029 4.237604 2.076915 11 C 6.297486 3.289572 5.639167 4.140360 1.342665 12 C 3.966719 2.904188 5.893054 2.414999 1.442322 13 C 3.993443 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789369 2.437289 3.822758 15 C 3.753049 3.991195 5.464005 2.909155 5.033137 16 C 1.731274 4.206078 7.104553 2.956330 4.300909 17 C 1.711941 6.242775 9.474709 4.991701 5.951233 18 C 2.538429 6.274703 8.761426 4.098533 5.466549 19 C 8.171747 11.458934 12.310116 7.975751 9.425707 20 C 3.975516 7.546838 9.489560 4.772255 6.241995 21 C 4.688368 8.631366 10.858378 6.109045 7.265594 22 C 6.059778 9.846208 11.670430 6.985910 8.199890 23 C 6.749153 10.108044 11.258218 6.768436 8.245687 24 C 6.283958 9.206178 9.946381 5.593796 7.362414 25 C 4.971844 7.897071 8.990177 4.460585 6.311583 26 C 5.203822 2.363852 3.615359 2.349414 2.870369 27 C 6.352175 3.613594 2.343332 2.640059 3.661713 28 C 7.502886 4.066654 1.343935 4.021204 4.603296 29 C 7.740383 3.611749 2.347312 4.930554 4.930350 30 C 6.833074 2.344152 3.602621 4.780941 4.369544 31 C 5.530503 1.355880 4.054957 3.669173 3.336042 32 H 8.282724 6.174904 6.167494 4.913653 3.115106 33 H 6.210109 2.658159 5.889398 4.680839 2.125935 34 H 4.140276 4.753596 5.716969 0.972490 3.449373 35 H 2.844579 2.359426 6.089890 3.348575 4.011812 36 H 2.442512 7.132030 10.548228 6.048756 6.850936 37 H 4.410668 8.648162 11.383387 6.625750 7.509980 38 H 6.753320 10.704442 12.722740 8.012549 9.057661 39 H 7.106750 9.643708 9.790058 5.760532 7.680902 40 H 4.914957 7.284202 7.969032 3.583842 5.777652 41 H 6.501524 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890155 43 H 7.268918 2.557516 4.499190 5.745015 5.021925 44 H 3.696900 2.323567 6.410419 3.345464 2.051494 45 H 3.624461 3.890424 6.706646 2.569673 2.057495 46 H 4.224053 4.805363 5.409999 2.566733 5.213231 47 H 3.538568 4.577029 6.401583 3.903019 5.931652 48 H 4.648397 3.725026 4.678876 3.271172 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687457 0.000000 9 N 9.805659 12.011525 7.606903 0.000000 10 C 1.318912 1.355953 6.150978 10.861371 0.000000 11 C 2.201429 1.318532 5.760401 11.720727 2.082834 12 C 2.440057 3.587216 3.289155 9.910655 3.467768 13 C 3.199080 4.419371 2.954254 9.961468 4.224326 14 C 4.643879 5.818385 2.463369 10.008403 5.715315 15 C 5.691605 6.888964 3.133188 10.287404 6.727062 16 C 4.971018 6.463243 1.301480 8.865702 6.188438 17 C 6.461745 8.097027 2.300805 7.744424 7.714511 18 C 5.739157 7.616702 1.376340 6.843816 7.043557 19 C 8.880918 11.094822 6.465148 1.159381 9.991058 20 C 6.218570 8.288062 2.455724 5.377842 7.513921 21 C 7.225905 9.252754 3.729502 4.819497 8.479130 22 C 7.968874 10.078039 4.867717 3.501293 9.177920 23 C 7.829003 10.035716 5.070849 2.586439 9.009762 24 C 6.910334 9.155420 4.228682 3.501697 8.107751 25 C 6.046762 8.245216 2.849258 4.820761 7.315560 26 C 3.623600 4.165872 4.410381 11.311540 4.260280 27 C 4.003133 4.542511 5.168120 11.526010 4.471471 28 C 4.966040 4.962065 6.510771 12.850483 5.126934 29 C 5.553754 5.069199 7.179011 13.910115 5.576055 30 C 5.283320 4.724752 6.658580 13.741114 5.402127 31 C 4.369143 4.260269 5.336463 12.503957 4.764634 32 H 2.094474 2.144663 6.881640 10.889345 1.077422 33 H 3.224400 2.146904 6.089146 12.468731 3.140440 34 H 3.495039 5.414608 1.963202 8.144247 4.741842 35 H 5.064007 5.867495 3.314918 10.914582 6.006619 36 H 7.349168 8.954201 3.340512 7.705569 8.580398 37 H 7.620826 9.509349 4.075696 5.620148 8.854042 38 H 8.837879 10.897267 5.825663 3.482906 10.014732 39 H 7.089045 9.347696 4.861877 3.484182 8.221040 40 H 5.505712 7.691280 2.492031 5.632210 6.768736 41 H 3.955902 4.916826 4.920314 10.751154 4.542621 42 H 6.465208 5.755100 8.247496 14.918041 6.342025 43 H 6.038560 5.194191 7.413558 14.630735 6.060872 44 H 3.283482 3.900034 3.763842 10.634486 4.106971 45 H 2.617364 4.195218 2.695280 8.931430 3.813704 46 H 5.622704 7.073840 2.924814 9.531995 6.710784 47 H 6.652377 7.841615 3.442811 10.485846 7.718584 48 H 5.881072 6.795666 4.132938 11.228245 6.762011 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438656 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866522 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892058 2.503898 1.499627 2.477757 17 C 7.054482 4.644405 4.772418 3.903910 4.683084 18 C 6.703017 4.263463 4.238714 3.656582 4.326140 19 C 10.730438 8.836427 8.881913 8.881636 9.192102 20 C 7.544260 5.242701 5.250234 4.912801 5.438265 21 C 8.530570 6.309411 6.508921 6.131033 6.725375 22 C 9.484763 7.380775 7.568028 7.321331 7.829563 23 C 9.563904 7.548914 7.585637 7.508454 7.869287 24 C 8.698736 6.687531 6.542277 6.558381 6.808787 25 C 7.652961 5.487343 5.288070 5.200207 5.508594 26 C 3.288781 2.527655 1.516856 2.516161 3.004353 27 C 4.020737 3.635617 2.525752 3.555135 3.568257 28 C 4.601415 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072474 5.081262 30 C 3.982184 4.384112 3.832061 4.406651 4.702472 31 C 3.266578 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119500 6.636148 7.564199 33 H 1.077247 2.824506 3.701127 4.708874 5.897306 34 H 4.702446 2.635688 1.919557 2.480672 3.010677 35 H 4.635091 2.753793 2.157521 1.089632 2.153933 36 H 7.919302 5.584677 5.822185 4.936931 5.688745 37 H 8.706242 6.488294 6.815129 6.306690 7.009524 38 H 10.310786 8.253303 8.534857 8.253692 8.805585 39 H 9.002541 7.132201 6.871178 7.025579 7.144457 40 H 7.110919 4.981112 4.553591 4.566513 4.737000 41 H 4.528534 3.894212 2.722211 3.780572 3.654792 42 H 5.437338 6.153092 5.413544 6.115784 6.037552 43 H 4.438194 5.042315 4.676273 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134655 45 H 3.272774 1.087361 2.157213 2.846152 4.212739 46 H 6.182664 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427059 2.791404 24 C 5.521116 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835225 6.192046 5.723101 10.259295 6.735350 27 C 4.828303 7.188269 6.530938 10.535843 7.363987 28 C 6.071711 8.467166 7.875495 11.878824 8.740173 29 C 6.522820 8.911506 8.508113 12.900157 9.518453 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781642 6.560178 11.427220 7.714893 32 H 7.058352 8.499335 7.730617 10.101940 8.036087 33 H 5.474573 7.183822 7.018309 11.441247 8.011371 34 H 2.471884 4.215839 3.205204 7.089146 3.804143 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718737 2.721929 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667713 3.397195 40 H 3.756133 4.032373 2.676902 4.580455 2.144324 41 H 4.848316 7.103294 6.269613 9.803101 6.921678 42 H 7.580029 9.971268 9.580132 13.922532 10.586925 43 H 6.474262 8.683999 8.601408 13.555841 9.809054 44 H 3.044834 4.662683 4.599773 9.536068 5.744258 45 H 2.631274 3.929373 3.454794 7.854766 4.314310 46 H 2.745178 4.782776 4.140798 8.473205 5.014651 47 H 2.699151 4.526651 4.395810 9.381800 5.560737 48 H 3.427843 5.713705 5.375101 10.150651 6.475177 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015673 9.054211 9.000452 7.886273 6.675573 27 C 8.707191 9.619734 9.370679 8.140695 7.048274 28 C 10.084165 11.001238 10.734291 9.485973 8.414384 29 C 10.820550 11.834396 11.695285 10.506546 9.357650 30 C 10.279455 11.387148 11.408390 10.317632 9.086628 31 C 8.923400 10.050458 10.127074 9.085933 7.826828 32 H 8.961965 9.525593 9.241072 8.344331 7.703717 33 H 8.978485 10.028901 10.215430 9.381259 8.253485 34 H 5.150185 6.028434 5.845084 4.704530 3.519380 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910034 4.235251 5.267263 5.288775 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287235 9.088093 8.706865 7.420461 6.425485 42 H 11.895132 12.900324 12.735460 11.527315 10.398113 43 H 10.990085 12.147998 12.254044 11.213268 9.952425 44 H 6.707663 7.877599 8.207138 7.446392 6.198536 45 H 5.309631 6.355456 6.568340 5.797400 4.631571 46 H 6.363197 7.338804 7.212716 6.061506 4.841812 47 H 6.749456 7.894711 8.044363 7.084344 5.783796 48 H 7.780927 8.868499 8.852821 7.736637 6.467090 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140957 5.140118 5.716548 6.264130 6.259532 33 H 3.391203 4.303516 4.732776 4.444652 3.555374 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235025 8.256939 9.529091 9.938331 9.113068 37 H 8.325898 9.154322 10.513635 11.135352 10.472032 38 H 10.034666 10.647018 12.029421 12.830499 12.335103 39 H 8.102668 8.174856 9.471867 10.586612 10.537730 40 H 5.847118 6.099543 7.447747 8.446300 8.271498 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898340 4.196980 5.175520 5.236263 4.262825 45 H 3.443816 4.433352 5.668930 6.124808 5.451845 46 H 3.360045 3.611984 4.716919 5.485407 5.324399 47 H 3.996065 4.611342 5.522888 5.913111 5.448199 48 H 2.664159 3.039034 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720929 0.000000 33 H 2.930140 4.152623 0.000000 34 H 4.416303 5.385349 5.244196 0.000000 35 H 2.803854 7.005384 4.399699 3.489750 0.000000 36 H 7.763248 9.346531 8.018283 5.252156 5.199633 37 H 9.097917 9.409886 9.050669 5.697532 6.828508 38 H 10.983881 10.346158 10.833154 7.058323 8.936544 39 H 9.378742 8.349627 9.753940 4.965065 8.038299 40 H 7.068447 7.169791 7.725678 2.692930 5.585119 41 H 3.358287 5.065728 5.002529 3.154102 4.414043 42 H 3.376724 6.948086 5.218381 6.904250 5.946839 43 H 2.129348 6.938523 3.783352 6.532513 4.530009 44 H 2.971429 5.153165 2.542289 3.533475 2.451455 45 H 4.131067 4.681268 3.705986 2.394661 3.255361 46 H 4.353230 7.438347 6.390440 2.554057 3.054014 47 H 4.500980 8.580170 6.691434 3.838816 2.508830 48 H 3.199624 7.596609 5.773584 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264141 0.000000 38 H 4.686517 2.449511 0.000000 39 H 6.303706 4.943408 4.291270 0.000000 40 H 4.768315 4.285667 4.942264 2.466165 0.000000 41 H 8.176547 8.845185 10.139081 7.350627 5.424781 42 H 10.993528 12.213371 13.901196 11.568683 9.467830 43 H 9.609601 11.098058 13.062256 11.487144 9.183551 44 H 5.522793 6.718526 8.684807 7.984367 5.778400 45 H 4.826104 5.501545 7.205779 6.319680 4.273432 46 H 5.800384 6.802816 8.359028 6.286893 3.970184 47 H 5.429806 6.937253 8.818642 7.498698 5.131834 48 H 6.718281 8.072714 9.857307 7.990353 5.624800 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656855 6.245730 4.714971 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187963 4.651479 4.331313 47 H 4.720723 6.816599 6.074780 4.767090 4.906078 48 H 3.316141 5.104181 4.705442 4.427653 4.776659 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972529930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574023812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2353. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2353. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3555 3307. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000087 0.000005415 0.000002055 2 9 0.000002803 0.000004138 0.000001930 3 9 -0.000002525 -0.000002219 -0.000001180 4 8 -0.000001013 -0.000001271 -0.000000612 5 7 0.000004471 -0.000001288 0.000000172 6 7 0.000004360 -0.000003511 -0.000000748 7 7 0.000007209 -0.000002947 -0.000000174 8 7 -0.000001421 0.000001180 0.000000270 9 7 -0.000003541 -0.000007253 -0.000003185 10 6 0.000005958 -0.000004403 -0.000000943 11 6 0.000006139 -0.000000905 0.000000499 12 6 0.000003007 0.000000567 0.000000598 13 6 0.000000264 0.000000829 0.000000332 14 6 -0.000001064 0.000003040 0.000001002 15 6 -0.000003836 0.000003257 0.000000722 16 6 -0.000000861 0.000003022 0.000001015 17 6 -0.000000245 0.000003795 0.000001407 18 6 -0.000001098 0.000001591 0.000000480 19 6 -0.000003201 -0.000005688 -0.000002642 20 6 -0.000001604 -0.000000278 -0.000000347 21 6 -0.000000862 -0.000000124 -0.000000143 22 6 -0.000001353 -0.000001903 -0.000000903 23 6 -0.000002636 -0.000003891 -0.000001786 24 6 -0.000003342 -0.000004098 -0.000001962 25 6 -0.000002826 -0.000002303 -0.000001234 26 6 0.000000137 0.000000888 0.000000357 27 6 -0.000001174 -0.000000750 -0.000000427 28 6 -0.000001263 -0.000000584 -0.000000423 29 6 0.000000011 0.000001067 0.000000416 30 6 0.000001373 0.000002680 0.000001222 31 6 0.000001464 0.000002530 0.000001150 32 1 0.000006279 -0.000006393 -0.000001581 33 1 0.000006540 0.000000877 0.000001178 34 1 -0.000001258 -0.000001132 -0.000000594 35 1 -0.000000096 0.000004565 0.000001718 36 1 0.000000071 0.000004575 0.000001735 37 1 0.000000084 0.000001417 0.000000546 38 1 -0.000000832 -0.000001736 -0.000000789 39 1 -0.000004290 -0.000005639 -0.000002699 40 1 -0.000003385 -0.000002443 -0.000001371 41 1 -0.000002136 -0.000002116 -0.000001076 42 1 -0.000000092 0.000001116 0.000000420 43 1 0.000002371 0.000004062 0.000001844 44 1 0.000003921 0.000002236 0.000001366 45 1 0.000002979 0.000000066 0.000000399 46 1 -0.000004808 0.000001719 0.000000015 47 1 -0.000004751 0.000004846 0.000001206 48 1 -0.000004011 0.000003395 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007253 RMS 0.000002681 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 0.000000020 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= -3.73D-11 DEPred=-3.02D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-8.28460258D-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= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 0.00000 -0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.431238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902433 8.102895 6.706431 2 9 0 -1.699288 11.030183 3.033302 3 9 0 2.320451 9.171562 -0.074976 4 8 0 1.177588 8.315621 4.491154 5 7 0 1.079820 11.286298 4.981164 6 7 0 2.364980 11.070305 5.328413 7 7 0 2.159981 13.023993 4.212446 8 7 0 -0.480229 7.326216 6.511739 9 7 0 3.576362 4.014566 12.029165 10 6 0 2.968582 12.139619 4.846998 11 6 0 0.978606 12.447411 4.314589 12 6 0 0.046870 10.313654 5.240525 13 6 0 0.063545 9.133612 4.239017 14 6 0 -1.257824 8.318816 4.395546 15 6 0 -1.261705 7.089063 3.486863 16 6 0 -1.427502 7.895023 5.824003 17 6 0 -2.170434 7.374864 8.072041 18 6 0 -0.877054 7.027936 7.795432 19 6 0 2.820367 4.524926 11.313505 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208764 6.272162 10.078874 22 6 0 0.686836 5.661149 10.934426 23 6 0 1.889664 5.153213 10.432856 24 6 0 2.180739 5.263787 9.070523 25 6 0 1.275238 5.874538 8.223239 26 6 0 0.192237 9.629929 2.811446 27 6 0 1.221027 9.172608 1.994437 28 6 0 1.316984 9.629083 0.693067 29 6 0 0.422671 10.534026 0.153051 30 6 0 -0.605857 11.000337 0.960004 31 6 0 -0.699055 10.542212 2.258816 32 1 0 4.029051 12.289124 4.964859 33 1 0 0.039480 12.822849 3.943712 34 1 0 0.993770 7.855482 5.327947 35 1 0 -2.085065 8.974364 4.124942 36 1 0 -2.727308 7.232114 8.981719 37 1 0 -1.126460 6.675098 10.482848 38 1 0 0.465423 5.580146 11.988536 39 1 0 3.109644 4.870313 8.684111 40 1 0 1.494052 5.954949 7.169053 41 1 0 1.937976 8.466352 2.381141 42 1 0 0.532960 10.865623 -0.868453 43 1 0 -1.330838 11.713231 0.596382 44 1 0 -0.907611 10.831391 5.208774 45 1 0 0.198745 9.920699 6.242959 46 1 0 -0.410901 6.452190 3.721443 47 1 0 -2.176924 6.517081 3.627402 48 1 0 -1.196963 7.386875 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848551 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647501 4.215518 4.784174 0.000000 5 N 5.382281 3.403411 5.619237 3.012406 0.000000 6 N 6.200814 4.667700 5.727461 3.114351 1.348655 7 N 7.487670 4.501068 5.766192 4.817836 2.185693 8 N 2.551119 5.225418 7.391476 2.794644 4.523125 9 N 9.328490 12.568887 13.216737 9.004154 10.430011 10 C 7.363521 5.129264 5.784053 4.237599 2.076915 11 C 6.297475 3.289582 5.639150 4.140345 1.342665 12 C 3.966702 2.904189 5.893055 2.414998 1.442322 13 C 3.993436 2.856276 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437290 3.822759 15 C 3.753060 3.991194 5.464004 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242774 9.474706 4.991695 5.951218 18 C 2.538429 6.274706 8.761421 4.098529 5.466545 19 C 8.171747 11.458945 12.310103 7.975749 9.425720 20 C 3.975516 7.546844 9.489553 4.772252 6.241997 21 C 4.688369 8.631368 10.858366 6.109035 7.265580 22 C 6.059779 9.846211 11.670417 6.985901 8.199882 23 C 6.749153 10.108054 11.258207 6.768434 8.245697 24 C 6.283956 9.206192 9.946375 5.593802 7.362440 25 C 4.971843 7.897084 8.990173 4.460592 6.311608 26 C 5.203818 2.363852 3.615359 2.349413 2.870374 27 C 6.352172 3.613594 2.343332 2.640059 3.661716 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740381 3.611749 2.347312 4.930554 4.930359 30 C 6.833071 2.344152 3.602620 4.780941 4.369555 31 C 5.530499 1.355880 4.054957 3.669173 3.336052 32 H 8.282696 6.174926 6.167531 4.913651 3.115106 33 H 6.210107 2.658160 5.889361 4.680821 2.125935 34 H 4.140270 4.753597 5.716967 0.972490 3.449371 35 H 2.844579 2.359426 6.089890 3.348575 4.011815 36 H 2.442512 7.132028 10.548225 6.048749 6.850918 37 H 4.410670 8.648158 11.383372 6.625733 7.509951 38 H 6.753322 10.704443 12.722725 8.012536 9.057645 39 H 7.106748 9.643727 9.790055 5.760544 7.680942 40 H 4.914954 7.284220 7.969033 3.583861 5.777692 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890165 43 H 7.268915 2.557516 4.499190 5.745015 5.021937 44 H 3.696888 2.323564 6.410415 3.345464 2.051494 45 H 3.624434 3.890422 6.706649 2.569674 2.057494 46 H 4.224063 4.805362 5.409997 2.566735 5.213229 47 H 3.538586 4.577028 6.401582 3.903020 5.931652 48 H 4.648407 3.725024 4.678875 3.271174 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687459 0.000000 9 N 9.805661 12.011536 7.606901 0.000000 10 C 1.318912 1.355953 6.150976 10.861373 0.000000 11 C 2.201429 1.318532 5.760408 11.720746 2.082834 12 C 2.440057 3.587216 3.289164 9.910674 3.467768 13 C 3.199088 4.419367 2.954257 9.961472 4.224329 14 C 4.643882 5.818385 2.463368 10.008400 5.715317 15 C 5.691611 6.888962 3.133180 10.287387 6.727066 16 C 4.971010 6.463240 1.301480 8.865701 6.188432 17 C 6.461715 8.097013 2.300805 7.744424 7.714485 18 C 5.739139 7.616697 1.376340 6.843815 7.043542 19 C 8.880918 11.094832 6.465147 1.159381 9.991058 20 C 6.218557 8.288061 2.455723 5.377841 7.513910 21 C 7.225871 9.252737 3.729501 4.819498 8.479098 22 C 7.968847 10.078027 4.867716 3.501293 9.177893 23 C 7.829000 10.035723 5.070848 2.586439 9.009758 24 C 6.910354 9.155443 4.228681 3.501696 8.107770 25 C 6.046780 8.245237 2.849258 4.820761 7.315577 26 C 3.623620 4.165872 4.410382 11.311541 4.260295 27 C 4.003158 4.542506 5.168118 11.526004 4.471488 28 C 4.966069 4.962064 6.510769 12.850475 5.126959 29 C 5.553785 5.069208 7.179010 13.910112 5.576085 30 C 5.283348 4.724767 6.658581 13.741116 5.402157 31 C 4.369166 4.260281 5.336465 12.503962 4.764657 32 H 2.094474 2.144663 6.881634 10.889337 1.077422 33 H 3.224400 2.146904 6.089156 12.468758 3.140440 34 H 3.495039 5.414599 1.963201 8.144246 4.741837 35 H 5.064011 5.867501 3.314919 10.914582 6.006626 36 H 7.349133 8.954184 3.340512 7.705569 8.580366 37 H 7.620774 9.509316 4.075694 5.620148 8.853991 38 H 8.837840 10.897246 5.825661 3.482906 10.014692 39 H 7.089085 9.347734 4.861877 3.484181 8.221079 40 H 5.505755 7.691317 2.492031 5.632210 6.768775 41 H 3.955921 4.916814 4.920311 10.751143 4.542630 42 H 6.465240 5.755110 8.247495 14.918037 6.342058 43 H 6.038587 5.194211 7.413560 14.630741 6.060903 44 H 3.283480 3.900037 3.763857 10.634512 4.106971 45 H 2.617358 4.195219 2.695290 8.931454 3.813700 46 H 5.622709 7.073833 2.924804 9.531973 6.710785 47 H 6.652382 7.841615 3.442801 10.485824 7.718587 48 H 5.881084 6.795665 4.132931 11.228228 6.762021 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438649 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054476 4.644395 4.772413 3.903911 4.683089 18 C 6.703018 4.263465 4.238713 3.656581 4.326137 19 C 10.730455 8.836444 8.881916 8.881633 9.192086 20 C 7.544267 5.242709 5.250235 4.912799 5.438257 21 C 8.530564 6.309408 6.508915 6.131031 6.725371 22 C 9.484762 7.380777 7.568024 7.321329 7.829556 23 C 9.563918 7.548930 7.585640 7.508451 7.869273 24 C 8.698764 6.687559 6.542286 6.558379 6.808767 25 C 7.652986 5.487370 5.288080 5.200205 5.508576 26 C 3.288773 2.527655 1.516856 2.516161 3.004353 27 C 4.020722 3.635618 2.525752 3.555135 3.568257 28 C 4.601401 4.770870 3.793463 4.696252 4.572378 29 C 4.613947 5.106093 4.334196 5.072473 5.081260 30 C 3.982184 4.384113 3.832061 4.406650 4.702470 31 C 3.266578 3.082083 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119505 6.636152 7.564206 33 H 1.077247 2.824506 3.701114 4.708871 5.897296 34 H 4.702439 2.635692 1.919558 2.480670 3.010674 35 H 4.635095 2.753792 2.157522 1.089632 2.153933 36 H 7.919294 5.584665 5.822180 4.936931 5.688752 37 H 8.706223 6.488277 6.815117 6.306688 7.009526 38 H 10.310778 8.253299 8.534850 8.253690 8.805580 39 H 9.002580 7.132239 6.871193 7.025577 7.144433 40 H 7.110957 4.981151 4.553609 4.566512 4.736975 41 H 4.528515 3.894212 2.722211 3.780572 3.654792 42 H 5.437332 6.153094 5.413544 6.115783 6.037549 43 H 4.438200 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272777 1.087361 2.157213 2.846148 4.212736 46 H 6.182656 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818003 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828302 7.188265 6.530935 10.535837 7.363983 28 C 6.071710 8.467163 7.875491 11.878817 8.740169 29 C 6.522819 8.911504 8.508111 12.900154 9.518451 30 C 5.828941 8.134681 7.910538 12.683255 9.047373 31 C 4.499867 6.781639 6.560178 11.427225 7.714896 32 H 7.058344 8.499303 7.730596 10.101930 8.036068 33 H 5.474577 7.183826 7.018319 11.441272 8.011386 34 H 2.471881 4.215832 3.205200 7.089145 3.804140 35 H 2.117586 4.259727 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718740 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103289 6.269608 9.803091 6.921671 42 H 7.580028 9.971266 9.580130 13.922527 10.586923 43 H 6.474262 8.683998 8.601409 13.555846 9.809056 44 H 3.044840 4.662682 4.599783 9.536093 5.744275 45 H 2.631267 3.929355 3.454793 7.854789 4.314320 46 H 2.745178 4.782780 4.140794 8.473184 5.014640 47 H 2.699151 4.526660 4.395807 9.381780 5.560727 48 H 3.427843 5.713710 5.375098 10.150635 6.475169 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000452 7.886279 6.675580 27 C 8.707181 9.619725 9.370673 8.140695 7.048275 28 C 10.084156 11.001229 10.734285 9.485972 8.414383 29 C 10.820544 11.834389 11.695282 10.506548 9.357652 30 C 10.279451 11.387146 11.408392 10.317638 9.086634 31 C 8.923397 10.050457 10.127078 9.085942 7.826836 32 H 8.961923 9.525554 9.241060 8.344345 7.703729 33 H 8.978492 10.028913 10.215453 9.381290 8.253513 34 H 5.150175 6.028426 5.845082 4.704536 3.519387 35 H 6.802331 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287223 9.088081 8.706856 7.420458 6.425483 42 H 11.895125 12.900317 12.735456 11.527315 10.398114 43 H 10.990083 12.147998 12.254048 11.213276 9.952433 44 H 6.707669 7.877611 8.207161 7.446424 6.198567 45 H 5.309626 6.355459 6.568361 5.797435 4.631605 46 H 6.363191 7.338794 7.212697 6.061481 4.841788 47 H 6.749454 7.894704 8.044345 7.084317 5.783771 48 H 7.780924 8.868491 8.852807 7.736618 6.467073 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140978 5.140143 5.716583 6.264171 6.259569 33 H 3.391180 4.303485 4.732742 4.444621 3.555352 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949465 4.038497 36 H 7.235021 8.256935 9.529087 9.938329 9.113066 37 H 8.325887 9.154309 10.513622 11.135342 10.472024 38 H 10.034658 10.647006 12.029409 12.830490 12.335098 39 H 8.102679 8.174861 9.471869 10.586617 10.537740 40 H 5.847131 6.099550 7.447752 8.446306 8.271508 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175517 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360044 3.611982 4.716917 5.485404 5.324397 47 H 3.996064 4.611342 5.522886 5.913109 5.448197 48 H 2.664159 3.039034 3.795495 4.215035 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720957 0.000000 33 H 2.930122 4.152623 0.000000 34 H 4.416303 5.385345 5.244187 0.000000 35 H 2.803854 7.005391 4.399701 3.489749 0.000000 36 H 7.763246 9.346491 8.018288 5.252148 5.199634 37 H 9.097909 9.409824 9.050666 5.697516 6.828507 38 H 10.983877 10.346104 10.833160 7.058312 8.936544 39 H 9.378754 8.349665 9.753979 4.965077 8.038299 40 H 7.068460 7.169830 7.725713 2.692950 5.585119 41 H 3.358286 5.065746 5.002497 3.154100 4.414043 42 H 3.376724 6.948131 5.218351 6.904249 5.946840 43 H 2.129348 6.938562 3.783337 6.532513 4.530009 44 H 2.971426 5.153165 2.542295 3.533481 2.451457 45 H 4.131068 4.681262 3.705992 2.394667 3.255355 46 H 4.353228 7.438350 6.390426 2.554053 3.054014 47 H 4.500978 8.580175 6.691428 3.838812 2.508830 48 H 3.199622 7.596623 5.773569 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264148 0.000000 38 H 4.686521 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466166 0.000000 41 H 8.176542 8.845169 10.139065 7.350628 5.424787 42 H 10.993526 12.213361 13.901187 11.568686 9.467835 43 H 9.609600 11.098052 13.062253 11.487156 9.183562 44 H 5.522790 6.718521 8.684813 7.984407 5.778440 45 H 4.826083 5.501523 7.205774 6.319727 4.273481 46 H 5.800390 6.802816 8.359021 6.286862 3.970152 47 H 5.429817 6.937261 8.818640 7.498663 5.131798 48 H 6.718287 8.072715 9.857302 7.990330 5.624777 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714968 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372014 6.437112 6.187960 4.651481 4.331312 47 H 4.720723 6.816597 6.074777 4.767092 4.906074 48 H 3.316142 5.104178 4.705438 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971579185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573073098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000007 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2022 81. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000051 0.000005410 0.000002060 2 9 0.000002776 0.000004171 0.000001940 3 9 -0.000002574 -0.000002201 -0.000001152 4 8 -0.000001027 -0.000001263 -0.000000646 5 7 0.000004726 -0.000001111 0.000000045 6 7 0.000004529 -0.000003567 -0.000000737 7 7 0.000006985 -0.000002924 -0.000000152 8 7 -0.000001406 0.000001227 0.000000282 9 7 -0.000003543 -0.000007240 -0.000003164 10 6 0.000005903 -0.000004647 -0.000000914 11 6 0.000006069 -0.000000684 0.000000527 12 6 0.000002922 0.000000480 0.000000602 13 6 0.000000298 0.000000645 0.000000367 14 6 -0.000001102 0.000003027 0.000001015 15 6 -0.000003820 0.000003283 0.000000748 16 6 -0.000000785 0.000002982 0.000001065 17 6 -0.000000341 0.000003777 0.000001370 18 6 -0.000001053 0.000001626 0.000000402 19 6 -0.000003329 -0.000005598 -0.000002791 20 6 -0.000001583 -0.000000299 -0.000000311 21 6 -0.000000914 -0.000000131 -0.000000119 22 6 -0.000001260 -0.000001969 -0.000000954 23 6 -0.000002525 -0.000003948 -0.000001773 24 6 -0.000003341 -0.000004090 -0.000001802 25 6 -0.000002762 -0.000002313 -0.000001231 26 6 0.000000262 0.000000825 0.000000386 27 6 -0.000001085 -0.000000784 -0.000000534 28 6 -0.000001227 -0.000000648 -0.000000330 29 6 0.000000030 0.000001064 0.000000404 30 6 0.000001404 0.000002724 0.000001096 31 6 0.000001299 0.000002659 0.000001178 32 1 0.000006314 -0.000006387 -0.000001608 33 1 0.000006556 0.000000858 0.000001220 34 1 -0.000001273 -0.000001118 -0.000000578 35 1 -0.000000116 0.000004594 0.000001707 36 1 0.000000059 0.000004575 0.000001743 37 1 0.000000068 0.000001383 0.000000539 38 1 -0.000000865 -0.000001753 -0.000000782 39 1 -0.000004308 -0.000005589 -0.000002701 40 1 -0.000003378 -0.000002413 -0.000001372 41 1 -0.000002178 -0.000002100 -0.000001091 42 1 -0.000000100 0.000001125 0.000000419 43 1 0.000002380 0.000004061 0.000001863 44 1 0.000003854 0.000002249 0.000001342 45 1 0.000002985 0.000000066 0.000000457 46 1 -0.000004802 0.000001717 0.000000019 47 1 -0.000004758 0.000004841 0.000001204 48 1 -0.000004016 0.000003408 0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007240 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000057 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= 6.18D-11 DEPred=-5.43D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-7.57223091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 -0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 0.00000 0.00000 0.00000 0.00000 2.13890 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00001 -0.00001 2.15073 A41 2.14659 0.00000 0.00000 0.00001 0.00001 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08211 A65 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13298 -0.00000 0.00000 -0.00001 -0.00001 3.13297 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 -0.00001 -0.00001 -3.12076 D5 1.24164 0.00000 0.00000 -0.00002 -0.00002 1.24161 D6 -0.85335 -0.00000 0.00000 -0.00002 -0.00002 -0.85337 D7 -2.93644 0.00000 0.00000 -0.00002 -0.00002 -2.93647 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D11 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0.00000 -0.00000 -0.00000 0.00448 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12347 0.00000 0.00000 -0.00000 -0.00000 -3.12347 D88 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D89 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D90 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D91 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D92 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D93 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D94 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D95 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D96 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D97 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D98 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-5.239690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902457 8.102834 6.706407 2 9 0 -1.699256 11.030213 3.033342 3 9 0 2.320415 9.171556 -0.075002 4 8 0 1.177581 8.315573 4.491127 5 7 0 1.079858 11.286268 4.981152 6 7 0 2.365037 11.070245 5.328310 7 7 0 2.159988 13.023985 4.212443 8 7 0 -0.480229 7.326223 6.511743 9 7 0 3.576370 4.014653 12.029216 10 6 0 2.968620 12.139573 4.846903 11 6 0 0.978614 12.447412 4.314636 12 6 0 0.046912 10.313624 5.240534 13 6 0 0.063553 9.133592 4.239013 14 6 0 -1.257829 8.318819 4.395546 15 6 0 -1.261742 7.089075 3.486850 16 6 0 -1.427507 7.895014 5.823999 17 6 0 -2.170461 7.374804 8.072018 18 6 0 -0.877067 7.027916 7.795427 19 6 0 2.820373 4.524993 11.313545 20 6 0 0.069199 6.385526 8.712607 21 6 0 -0.208816 6.272095 10.078864 22 6 0 0.686788 5.661104 10.934428 23 6 0 1.889665 5.153256 10.432884 24 6 0 2.180783 5.263895 9.070566 25 6 0 1.275277 5.874623 8.223270 26 6 0 0.192239 9.629924 2.811446 27 6 0 1.221012 9.172595 1.994422 28 6 0 1.316965 9.629087 0.693057 29 6 0 0.422666 10.534056 0.153063 30 6 0 -0.605845 11.000376 0.960033 31 6 0 -0.699039 10.542234 2.258839 32 1 0 4.029099 12.289060 4.964701 33 1 0 0.039469 12.822877 3.943834 34 1 0 0.993770 7.855446 5.327927 35 1 0 -2.085061 8.974385 4.124956 36 1 0 -2.727345 7.232033 8.981687 37 1 0 -1.126551 6.674960 10.482820 38 1 0 0.465340 5.580049 11.988526 39 1 0 3.109724 4.870490 8.684173 40 1 0 1.494126 5.955084 7.169095 41 1 0 1.937950 8.466318 2.381107 42 1 0 0.532950 10.865665 -0.868437 43 1 0 -1.330815 11.713290 0.596429 44 1 0 -0.907567 10.831366 5.208814 45 1 0 0.198812 9.920658 6.242960 46 1 0 -0.410948 6.452184 3.721416 47 1 0 -2.176971 6.517109 3.627390 48 1 0 -1.197004 7.386898 2.441871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848571 0.000000 3 F 8.626012 5.410560 0.000000 4 O 4.647519 4.215518 4.784173 0.000000 5 N 5.382340 3.403380 5.619225 3.012425 0.000000 6 N 6.200901 4.667649 5.727372 3.114345 1.348655 7 N 7.487719 4.501019 5.766206 4.817876 2.185693 8 N 2.551119 5.225403 7.391487 2.794644 4.523111 9 N 9.328490 12.568852 13.216776 9.004159 10.429965 10 C 7.363597 5.129205 5.783982 4.237614 2.076915 11 C 6.297510 3.289552 5.639201 4.140390 1.342665 12 C 3.966756 2.904186 5.893052 2.415001 1.442322 13 C 3.993458 2.856275 4.868840 1.404911 2.493524 14 C 2.844562 3.066286 5.789369 2.437287 3.822757 15 C 3.753025 3.991197 5.464007 2.909152 5.033136 16 C 1.731275 4.206077 7.104555 2.956332 4.300916 17 C 1.711941 6.242780 9.474715 4.991714 5.951267 18 C 2.538429 6.274697 8.761435 4.098541 5.466559 19 C 8.171747 11.458913 12.310139 7.975754 9.425680 20 C 3.975516 7.546827 9.489574 4.772262 6.241992 21 C 4.688366 8.631366 10.858402 6.109068 7.265624 22 C 6.059776 9.846201 11.670457 6.985929 8.199907 23 C 6.749154 10.108026 11.258239 6.768440 8.245666 24 C 6.283960 9.206149 9.946393 5.593784 7.362359 25 C 4.971847 7.897044 8.990184 4.460569 6.311531 26 C 5.203832 2.363852 3.615359 2.349414 2.870360 27 C 6.352180 3.613595 2.343332 2.640059 3.661707 28 C 7.502889 4.066654 1.343935 4.021204 4.603284 29 C 7.740388 3.611749 2.347312 4.930554 4.930331 30 C 6.833081 2.344152 3.602621 4.780941 4.369522 31 C 5.530513 1.355880 4.054957 3.669173 3.336022 32 H 8.282783 6.174859 6.167418 4.913657 3.115106 33 H 6.210116 2.658158 5.889475 4.680878 2.125936 34 H 4.140290 4.753593 5.716973 0.972490 3.449377 35 H 2.844578 2.359427 6.089889 3.348574 4.011806 36 H 2.442511 7.132036 10.548234 6.048771 6.850977 37 H 4.410665 8.648175 11.383417 6.625785 7.510044 38 H 6.753317 10.704442 12.722773 8.012576 9.057697 39 H 7.106753 9.643669 9.790063 5.760504 7.680816 40 H 4.914963 7.284166 7.969027 3.583800 5.777564 41 H 6.501529 4.497581 2.583818 2.247903 3.930480 42 H 8.764332 4.498189 2.587387 5.970213 5.890136 43 H 7.268926 2.557517 4.499190 5.745015 5.021901 44 H 3.696925 2.323572 6.410425 3.345464 2.051493 45 H 3.624519 3.890427 6.706639 2.569670 2.057497 46 H 4.224031 4.805365 5.410002 2.566729 5.213234 47 H 3.538531 4.577031 6.401585 3.903016 5.931651 48 H 4.648376 3.725029 4.678878 3.271168 5.180457 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849098 6.687452 0.000000 9 N 9.805654 12.011500 7.606905 0.000000 10 C 1.318912 1.355953 6.150983 10.861368 0.000000 11 C 2.201430 1.318532 5.760388 11.720687 2.082834 12 C 2.440058 3.587216 3.289135 9.910616 3.467768 13 C 3.199066 4.419378 2.954248 9.961460 4.224319 14 C 4.643873 5.818384 2.463371 10.008409 5.715309 15 C 5.691591 6.888968 3.133206 10.287439 6.727053 16 C 4.971035 6.463248 1.301479 8.865703 6.188451 17 C 6.461808 8.097059 2.300805 7.744424 7.714567 18 C 5.739192 7.616714 1.376340 6.843816 7.043589 19 C 8.880917 11.094801 6.465150 1.159381 9.991059 20 C 6.218596 8.288065 2.455725 5.377842 7.513945 21 C 7.225976 9.252792 3.729505 4.819497 8.479200 22 C 7.968932 10.078066 4.867720 3.501292 9.177978 23 C 7.829011 10.035703 5.070851 2.586439 9.009770 24 C 6.910292 9.155369 4.228683 3.501697 8.107711 25 C 6.046723 8.245170 2.849258 4.820761 7.315523 26 C 3.623558 4.165870 4.410379 11.311538 4.260248 27 C 4.003084 4.542521 5.168123 11.526021 4.471436 28 C 4.965980 4.962065 6.510775 12.850497 5.126884 29 C 5.553691 5.069181 7.179013 13.910121 5.575993 30 C 5.283262 4.724722 6.658578 13.741108 5.402067 31 C 4.369097 4.260245 5.336459 12.503947 4.764587 32 H 2.094475 2.144663 6.881651 10.889359 1.077422 33 H 3.224400 2.146904 6.089125 12.468676 3.140440 34 H 3.495040 5.414625 1.963205 8.144249 4.741852 35 H 5.063997 5.867483 3.314917 10.914581 6.006606 36 H 7.349244 8.954240 3.340512 7.705568 8.580466 37 H 7.620938 9.509421 4.075700 5.620146 8.854151 38 H 8.837962 10.897315 5.825666 3.482905 10.014817 39 H 7.088959 9.347612 4.861877 3.484182 8.220956 40 H 5.505620 7.691198 2.492030 5.632210 6.768650 41 H 3.955861 4.916850 4.920321 10.751174 4.542601 42 H 6.465142 5.755079 8.247499 14.918050 6.341958 43 H 6.038503 5.194149 7.413554 14.630724 6.060807 44 H 3.283486 3.900029 3.763810 10.634432 4.106971 45 H 2.617378 4.195218 2.695261 8.931380 3.813712 46 H 5.622694 7.073853 2.924837 9.532041 6.710782 47 H 6.652369 7.841616 3.442831 10.485890 7.718576 48 H 5.881046 6.795666 4.132953 11.228281 6.761991 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438671 1.547836 0.000000 14 C 4.696116 2.528953 1.560259 0.000000 15 C 5.866532 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892061 2.503900 1.499627 2.477757 17 C 7.054498 4.644427 4.772429 3.903910 4.683073 18 C 6.703014 4.263460 4.238716 3.656584 4.326147 19 C 10.730402 8.836390 8.881905 8.881642 9.192134 20 C 7.544246 5.242684 5.250232 4.912804 5.438282 21 C 8.530584 6.309421 6.508933 6.131037 6.725382 22 C 9.484766 7.380772 7.568036 7.321336 7.829578 23 C 9.563874 7.548882 7.585631 7.508459 7.869317 24 C 8.698678 6.687474 6.542256 6.558386 6.808828 25 C 7.652907 5.487287 5.288049 5.200211 5.508633 26 C 3.288800 2.527654 1.516856 2.516161 3.004354 27 C 4.020769 3.635616 2.525752 3.555135 3.568258 28 C 4.601442 4.770867 3.793463 4.696253 4.572381 29 C 4.613968 5.106089 4.334196 5.072475 5.081266 30 C 3.982183 4.384109 3.832060 4.406652 4.702476 31 C 3.266577 3.082079 2.546941 3.133901 3.707958 32 H 3.122998 4.453790 5.119488 6.636141 7.564184 33 H 1.077247 2.824507 3.701154 4.708882 5.897328 34 H 4.702461 2.635681 1.919556 2.480675 3.010685 35 H 4.635084 2.753795 2.157521 1.089632 2.153933 36 H 7.919322 5.584704 5.822198 4.936929 5.688731 37 H 8.706286 6.488332 6.815155 6.306696 7.009519 38 H 10.310806 8.253315 8.534873 8.253698 8.805593 39 H 9.002457 7.132123 6.871146 7.025583 7.144508 40 H 7.110838 4.981029 4.553552 4.566517 4.737053 41 H 4.528573 3.894212 2.722211 3.780572 3.654791 42 H 5.437351 6.153090 5.413544 6.115785 6.037556 43 H 4.438182 5.042312 4.676272 5.095199 5.453684 44 H 2.639855 1.086321 2.183122 2.664016 4.134651 45 H 3.272768 1.087361 2.157214 2.846161 4.212745 46 H 6.182682 4.174695 2.771824 2.157773 1.088349 47 H 6.752667 4.686301 3.498573 2.163572 1.088366 48 H 5.818021 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218462 0.000000 21 C 4.714122 3.015203 2.496380 3.708475 1.398864 22 C 5.964652 4.392497 3.763927 2.446765 2.417166 23 C 6.305766 5.195535 4.257386 1.427058 2.791404 24 C 5.521117 4.938255 3.753424 2.446632 2.417639 25 C 4.140473 3.761188 2.479056 3.709261 1.398247 26 C 3.835227 6.192054 5.723104 10.259293 6.735351 27 C 4.828305 7.188277 6.530945 10.535854 7.363996 28 C 6.071713 8.467172 7.875502 11.878837 8.740182 29 C 6.522822 8.911511 8.508117 12.900163 9.518457 30 C 5.828943 8.134687 7.910538 12.683247 9.047371 31 C 4.499867 6.781647 6.560177 11.427211 7.714890 32 H 7.058369 8.499404 7.730660 10.101959 8.036126 33 H 5.474566 7.183815 7.018289 11.441195 8.011340 34 H 2.471889 4.215853 3.205214 7.089148 3.804150 35 H 2.117585 4.259724 4.326702 9.774261 5.691183 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825320 2.718731 2.721930 4.570631 2.155747 38 H 6.851520 5.050508 4.634701 2.667380 3.396671 39 H 6.157500 5.875941 4.619400 2.667713 3.397195 40 H 3.756135 4.032379 2.676904 4.580454 2.144324 41 H 4.848319 7.103303 6.269624 9.803120 6.921691 42 H 7.580030 9.971273 9.580136 13.922539 10.586931 43 H 6.474263 8.684003 8.601407 13.555831 9.809050 44 H 3.044824 4.662688 4.599753 9.536016 5.744226 45 H 2.631287 3.929412 3.454797 7.854718 4.314291 46 H 2.745179 4.782767 4.140809 8.473248 5.014676 47 H 2.699150 4.526632 4.395817 9.381841 5.560757 48 H 3.427842 5.713696 5.375108 10.150685 6.475194 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015686 9.054222 9.000451 7.886260 6.675560 27 C 8.707211 9.619754 9.370689 8.140695 7.048270 28 C 10.084185 11.001258 10.734303 9.485976 8.414383 29 C 10.820565 11.834410 11.695290 10.506542 9.357644 30 C 10.279463 11.387154 11.408387 10.317619 9.086615 31 C 8.923407 10.050462 10.127066 9.085915 7.826810 32 H 8.962057 9.525675 9.241098 8.344300 7.703688 33 H 8.978474 10.028879 10.215384 9.381195 8.253426 34 H 5.150206 6.028452 5.845087 4.704517 3.519364 35 H 6.802330 8.064111 8.377913 7.511606 6.139754 36 H 2.910028 4.235247 5.267263 5.288779 4.294035 37 H 1.080610 2.126041 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287260 9.088120 8.706883 7.420467 6.425487 42 H 11.895146 12.900338 12.735468 11.527313 10.398110 43 H 10.990090 12.148000 12.254035 11.213252 9.952410 44 H 6.707652 7.877578 8.207091 7.446325 6.198472 45 H 5.309645 6.355453 6.568299 5.797327 4.631501 46 H 6.363210 7.338827 7.212755 6.061559 4.841862 47 H 6.749458 7.894723 8.044400 7.084400 5.783850 48 H 7.780936 8.868515 8.852850 7.736677 6.467126 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380391 32 H 5.140915 5.140065 5.716473 6.264045 6.259455 33 H 3.391252 4.303582 4.732848 4.444715 3.555420 34 H 3.181807 3.591486 4.973155 5.854940 5.614967 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235034 8.256947 9.529097 9.938336 9.113073 37 H 8.325923 9.154351 10.513662 11.135375 10.472050 38 H 10.034683 10.647044 12.029447 12.830518 12.335114 39 H 8.102645 8.174846 9.471862 10.586600 10.537708 40 H 5.847090 6.099526 7.447735 8.446285 8.271475 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140577 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898345 4.196986 5.175527 5.236271 4.262833 45 H 3.443814 4.433348 5.668924 6.124804 5.451843 46 H 3.360047 3.611985 4.716922 5.485411 5.324404 47 H 3.996065 4.611343 5.522890 5.913115 5.448203 48 H 2.664160 3.039034 3.795498 4.215042 3.950005 31 32 33 34 35 31 C 0.000000 32 H 5.720872 0.000000 33 H 2.930177 4.152622 0.000000 34 H 4.416303 5.385358 5.244213 0.000000 35 H 2.803854 7.005369 4.399696 3.489752 0.000000 36 H 7.763255 9.346615 8.018276 5.252171 5.199630 37 H 9.097936 9.410020 9.050681 5.697564 6.828509 38 H 10.983891 10.346271 10.833143 7.058347 8.936543 39 H 9.378714 8.349545 9.753858 4.965039 8.038297 40 H 7.068418 7.169707 7.725602 2.692886 5.585118 41 H 3.358287 5.065690 5.002595 3.154106 4.414041 42 H 3.376724 6.947993 5.218444 6.904252 5.946839 43 H 2.129348 6.938443 3.783383 6.532513 4.530010 44 H 2.971436 5.153167 2.542276 3.533464 2.451452 45 H 4.131067 4.681279 3.705975 2.394649 3.255373 46 H 4.353233 7.438340 6.390468 2.554067 3.054014 47 H 4.500983 8.580159 6.691447 3.838824 2.508829 48 H 3.199628 7.596579 5.773615 3.653539 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264127 0.000000 38 H 4.686510 2.449510 0.000000 39 H 6.303711 4.943407 4.291269 0.000000 40 H 4.768323 4.285667 4.942264 2.466163 0.000000 41 H 8.176557 8.845218 10.139114 7.350624 5.424768 42 H 10.993532 12.213394 13.901216 11.568675 9.467818 43 H 9.609605 11.098073 13.062263 11.487119 9.183527 44 H 5.522803 6.718542 8.684797 7.984284 5.778318 45 H 4.826149 5.501595 7.205793 6.319582 4.273329 46 H 5.800372 6.802816 8.359044 6.286958 3.970253 47 H 5.429781 6.937234 8.818644 7.498770 5.131910 48 H 6.718267 8.072712 9.857318 7.990403 5.624848 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656860 6.245738 4.714979 0.000000 45 H 4.478126 7.181689 6.118546 1.767179 0.000000 46 H 3.372015 6.437120 6.187967 4.651475 4.331317 47 H 4.720722 6.816603 6.074784 4.767085 4.906088 48 H 3.316139 5.104185 4.705447 4.427652 4.776664 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389281 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5974260933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575754759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000020 -0.000027 0.000030 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3251. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3251. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 3555 3307. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000119 0.000005382 0.000002076 2 9 0.000002775 0.000004112 0.000002005 3 9 -0.000002611 -0.000002182 -0.000001122 4 8 -0.000000919 -0.000001232 -0.000000537 5 7 0.000004313 -0.000001196 0.000000417 6 7 0.000004415 -0.000003620 -0.000000922 7 7 0.000007031 -0.000002940 -0.000000170 8 7 -0.000001343 0.000001126 0.000000245 9 7 -0.000003559 -0.000007219 -0.000003250 10 6 0.000005934 -0.000004382 -0.000000803 11 6 0.000006330 -0.000000977 0.000000171 12 6 0.000003073 0.000000663 0.000000635 13 6 0.000000195 0.000000805 0.000000345 14 6 -0.000001003 0.000003094 0.000000994 15 6 -0.000003870 0.000003246 0.000000713 16 6 -0.000001017 0.000003074 0.000001032 17 6 -0.000000261 0.000003893 0.000001468 18 6 -0.000001106 0.000001533 0.000000420 19 6 -0.000003039 -0.000005853 -0.000002388 20 6 -0.000001617 -0.000000287 -0.000000290 21 6 -0.000000916 -0.000000085 -0.000000186 22 6 -0.000001537 -0.000001812 -0.000000844 23 6 -0.000002596 -0.000003881 -0.000001844 24 6 -0.000003364 -0.000004063 -0.000002170 25 6 -0.000002828 -0.000002301 -0.000001274 26 6 0.000000202 0.000000817 0.000000322 27 6 -0.000001187 -0.000000762 -0.000000419 28 6 -0.000001146 -0.000000643 -0.000000545 29 6 -0.000000015 0.000001068 0.000000463 30 6 0.000001323 0.000002705 0.000001239 31 6 0.000001451 0.000002565 0.000001065 32 1 0.000006298 -0.000006392 -0.000001549 33 1 0.000006585 0.000000890 0.000001195 34 1 -0.000001287 -0.000001130 -0.000000639 35 1 -0.000000069 0.000004563 0.000001702 36 1 0.000000090 0.000004549 0.000001741 37 1 0.000000120 0.000001429 0.000000535 38 1 -0.000000821 -0.000001743 -0.000000742 39 1 -0.000004261 -0.000005663 -0.000002692 40 1 -0.000003402 -0.000002451 -0.000001363 41 1 -0.000002147 -0.000002098 -0.000001045 42 1 -0.000000072 0.000001117 0.000000401 43 1 0.000002379 0.000004056 0.000001853 44 1 0.000003906 0.000002276 0.000001393 45 1 0.000002982 -0.000000014 0.000000382 46 1 -0.000004794 0.000001713 0.000000012 47 1 -0.000004743 0.000004867 0.000001219 48 1 -0.000003991 0.000003384 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007219 RMS 0.000002683 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 0.000000055 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -3.64D-12 DEPred=-5.24D-11 R= 6.94D-02 Trust test= 6.94D-02 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-6.67531659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51651 0.48349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 -0.00000 0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 -0.00000 0.00000 -0.00000 2.19091 R16 2.03603 0.00000 -0.00000 0.00000 -0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 -0.00000 0.00000 -0.00000 2.92499 R19 2.05285 0.00000 -0.00000 0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 -0.00000 0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83388 0.00000 -0.00000 0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 -0.00000 0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 0.00000 2.03354 R31 2.77043 -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 0.000147 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.418189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102863 6.706419 2 9 0 -1.699271 11.030199 3.033323 3 9 0 2.320430 9.171558 -0.074990 4 8 0 1.177584 8.315597 4.491140 5 7 0 1.079841 11.286283 4.981158 6 7 0 2.365010 11.070273 5.328361 7 7 0 2.159987 13.023987 4.212443 8 7 0 -0.480229 7.326221 6.511741 9 7 0 3.576366 4.014612 12.029191 10 6 0 2.968603 12.139594 4.846949 11 6 0 0.978612 12.447410 4.314611 12 6 0 0.046892 10.313639 5.240530 13 6 0 0.063549 9.133602 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261725 7.089070 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170449 7.374832 8.072029 18 6 0 -0.877061 7.027925 7.795430 19 6 0 2.820370 4.524961 11.313526 20 6 0 0.069203 6.385526 8.712605 21 6 0 -0.208793 6.272123 10.078868 22 6 0 0.686809 5.661122 10.934427 23 6 0 1.889665 5.153236 10.432871 24 6 0 2.180764 5.263847 9.070546 25 6 0 1.275260 5.874586 8.223256 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221018 9.172601 1.994429 28 6 0 1.316973 9.629085 0.693062 29 6 0 0.422667 10.534041 0.153057 30 6 0 -0.605851 11.000357 0.960019 31 6 0 -0.699047 10.542224 2.258828 32 1 0 4.029077 12.289089 4.964779 33 1 0 0.039477 12.822862 3.943772 34 1 0 0.993770 7.855464 5.327936 35 1 0 -2.085063 8.974376 4.124950 36 1 0 -2.727327 7.232071 8.981702 37 1 0 -1.126511 6.675019 10.482832 38 1 0 0.465376 5.580089 11.988530 39 1 0 3.109689 4.870412 8.684144 40 1 0 1.494094 5.955026 7.169076 41 1 0 1.937962 8.466334 2.381123 42 1 0 0.532953 10.865644 -0.868445 43 1 0 -1.330826 11.713262 0.596406 44 1 0 -0.907587 10.831379 5.208794 45 1 0 0.198780 9.920678 6.242960 46 1 0 -0.410926 6.452187 3.721429 47 1 0 -2.176949 6.517096 3.627397 48 1 0 -1.196985 7.386887 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848562 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382313 3.403396 5.619231 3.012415 0.000000 6 N 6.200860 4.667675 5.727417 3.114348 1.348655 7 N 7.487697 4.501043 5.766198 4.817855 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523118 9 N 9.328490 12.568869 13.216758 9.004157 10.429987 10 C 7.363562 5.129235 5.784018 4.237606 2.076915 11 C 6.297495 3.289567 5.639174 4.140367 1.342665 12 C 3.966731 2.904188 5.893054 2.415000 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753042 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242777 9.474711 4.991705 5.951245 18 C 2.538429 6.274702 8.761428 4.098535 5.466553 19 C 8.171747 11.458928 12.310122 7.975751 9.425699 20 C 3.975516 7.546835 9.489564 4.772257 6.241995 21 C 4.688368 8.631368 10.858386 6.109053 7.265606 22 C 6.059777 9.846207 11.670439 6.985917 8.199898 23 C 6.749154 10.108039 11.258224 6.768437 8.245681 24 C 6.283958 9.206169 9.946384 5.593792 7.362395 25 C 4.971845 7.897062 8.990178 4.460579 6.311565 26 C 5.203825 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661711 28 C 7.502887 4.066654 1.343935 4.021204 4.603293 29 C 7.740385 3.611749 2.347312 4.930554 4.930345 30 C 6.833076 2.344152 3.602621 4.780941 4.369539 31 C 5.530507 1.355880 4.054957 3.669173 3.336037 32 H 8.282742 6.174893 6.167475 4.913653 3.115106 33 H 6.210115 2.658158 5.889416 4.680848 2.125936 34 H 4.140280 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011810 36 H 2.442511 7.132032 10.548230 6.048761 6.850950 37 H 4.410667 8.648169 11.383397 6.625762 7.510004 38 H 6.753319 10.704444 12.722751 8.012558 9.057675 39 H 7.106751 9.643695 9.790057 5.760522 7.680872 40 H 4.914959 7.284190 7.969028 3.583827 5.777620 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498188 2.587387 5.970213 5.890150 43 H 7.268921 2.557516 4.499190 5.745015 5.021919 44 H 3.696909 2.323568 6.410420 3.345464 2.051494 45 H 3.624479 3.890424 6.706644 2.569672 2.057496 46 H 4.224046 4.805363 5.409998 2.566732 5.213231 47 H 3.538556 4.577029 6.401582 3.903018 5.931651 48 H 4.648391 3.725026 4.678876 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805656 12.011517 7.606903 0.000000 10 C 1.318912 1.355953 6.150979 10.861368 0.000000 11 C 2.201430 1.318532 5.760398 11.720715 2.082834 12 C 2.440058 3.587216 3.289149 9.910644 3.467768 13 C 3.199077 4.419372 2.954252 9.961466 4.224324 14 C 4.643877 5.818384 2.463370 10.008404 5.715313 15 C 5.691601 6.888964 3.133193 10.287415 6.727059 16 C 4.971023 6.463245 1.301480 8.865702 6.188442 17 C 6.461763 8.097038 2.300805 7.744424 7.714528 18 C 5.739167 7.616706 1.376340 6.843816 7.043566 19 C 8.880916 11.094815 6.465149 1.159381 9.991057 20 C 6.218576 8.288063 2.455724 5.377842 7.513928 21 C 7.225928 9.252769 3.729503 4.819497 8.479153 22 C 7.968893 10.078050 4.867718 3.501293 9.177939 23 C 7.829004 10.035712 5.070850 2.586439 9.009763 24 C 6.910318 9.155401 4.228682 3.501696 8.107735 25 C 6.046747 8.245199 2.849258 4.820761 7.315544 26 C 3.623589 4.165871 4.410380 11.311539 4.260271 27 C 4.003121 4.542513 5.168121 11.526013 4.471462 28 C 4.966025 4.962064 6.510772 12.850487 5.126921 29 C 5.553738 5.069194 7.179011 13.910117 5.576040 30 C 5.283305 4.724744 6.658580 13.741112 5.402112 31 C 4.369132 4.260263 5.336462 12.503954 4.764622 32 H 2.094474 2.144663 6.881642 10.889346 1.077422 33 H 3.224400 2.146904 6.089141 12.468716 3.140440 34 H 3.495039 5.414611 1.963203 8.144248 4.741844 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349190 8.954215 3.340512 7.705569 8.580419 37 H 7.620863 9.509377 4.075697 5.620147 8.854079 38 H 8.837906 10.897287 5.825664 3.482906 10.014760 39 H 7.089014 9.347665 4.861877 3.484182 8.221008 40 H 5.505678 7.691249 2.492030 5.632210 6.768703 41 H 3.955892 4.916831 4.920316 10.751159 4.542616 42 H 6.465191 5.755093 8.247497 14.918044 6.342008 43 H 6.038545 5.194179 7.413557 14.630732 6.060856 44 H 3.283483 3.900033 3.763834 10.634471 4.106971 45 H 2.617368 4.195219 2.695275 8.931416 3.813706 46 H 5.622701 7.073842 2.924821 9.532008 6.710783 47 H 6.652375 7.841615 3.442816 10.485858 7.718581 48 H 5.881065 6.795665 4.132943 11.228256 6.762005 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438660 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054490 4.644413 4.772422 3.903910 4.683080 18 C 6.703017 4.263463 4.238715 3.656582 4.326142 19 C 10.730428 8.836416 8.881911 8.881638 9.192111 20 C 7.544257 5.242697 5.250234 4.912802 5.438270 21 C 8.530578 6.309417 6.508926 6.131034 6.725376 22 C 9.484767 7.380777 7.568032 7.321333 7.829567 23 C 9.563895 7.548906 7.585635 7.508455 7.869296 24 C 8.698717 6.687513 6.542270 6.558382 6.808799 25 C 7.652943 5.487325 5.288063 5.200208 5.508606 26 C 3.288785 2.527655 1.516856 2.516161 3.004353 27 C 4.020744 3.635617 2.525752 3.555135 3.568257 28 C 4.601421 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106091 4.334196 5.072474 5.081262 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701133 4.708876 5.897311 34 H 4.702449 2.635686 1.919557 2.480673 3.010679 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919311 5.584687 5.822190 4.936930 5.688740 37 H 8.706262 6.488310 6.815139 6.306693 7.009522 38 H 10.310797 8.253310 8.534864 8.253694 8.805586 39 H 9.002511 7.132176 6.871167 7.025580 7.144473 40 H 7.110890 4.981084 4.553577 4.566514 4.737017 41 H 4.528542 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037552 43 H 4.438190 5.042314 4.676273 5.095198 5.453680 44 H 2.639862 1.086321 2.183123 2.664020 4.134654 45 H 3.272773 1.087361 2.157213 2.846155 4.212740 46 H 6.182668 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140473 3.761186 2.479055 3.709261 1.398247 26 C 3.835226 6.192049 5.723103 10.259294 6.735350 27 C 4.828303 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467167 7.875497 11.878828 8.740176 29 C 6.522820 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047373 31 C 4.499867 6.781644 6.560178 11.427218 7.714893 32 H 7.058357 8.499356 7.730629 10.101943 8.036097 33 H 5.474572 7.183823 7.018305 11.441233 8.011364 34 H 2.471885 4.215843 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718734 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667712 3.397195 40 H 3.756134 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103296 6.269616 9.803106 6.921681 42 H 7.580029 9.971270 9.580133 13.922534 10.586927 43 H 6.474262 8.684001 8.601408 13.555838 9.809053 44 H 3.044832 4.662687 4.599769 9.536054 5.744251 45 H 2.631278 3.929385 3.454796 7.854753 4.314306 46 H 2.745179 4.782772 4.140801 8.473217 5.014658 47 H 2.699150 4.526645 4.395811 9.381812 5.560742 48 H 3.427842 5.713702 5.375103 10.150661 6.475182 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054216 9.000452 7.886268 6.675568 27 C 8.707198 9.619741 9.370682 8.140694 7.048272 28 C 10.084172 11.001245 10.734295 9.485973 8.414382 29 C 10.820556 11.834401 11.695286 10.506544 9.357647 30 C 10.279459 11.387151 11.408390 10.317627 9.086624 31 C 8.923404 10.050461 10.127072 9.085927 7.826821 32 H 8.961994 9.525618 9.241078 8.344317 7.703703 33 H 8.978487 10.028899 10.215418 9.381239 8.253466 34 H 5.150192 6.028440 5.845085 4.704526 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235250 5.267263 5.288777 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287243 9.088102 8.706870 7.420462 6.425484 42 H 11.895137 12.900329 12.735462 11.527313 10.398111 43 H 10.990088 12.148000 12.254041 11.213263 9.952420 44 H 6.707663 7.877596 8.207125 7.446372 6.198516 45 H 5.309639 6.355458 6.568329 5.797377 4.631549 46 H 6.363200 7.338810 7.212728 6.061523 4.841827 47 H 6.749455 7.894713 8.044373 7.084361 5.783813 48 H 7.780929 8.868503 8.852829 7.736649 6.467101 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140946 5.140104 5.716529 6.264109 6.259512 33 H 3.391215 4.303532 4.732793 4.444666 3.555384 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529093 9.938333 9.113070 37 H 8.325908 9.154332 10.513645 11.135361 10.472040 38 H 10.034673 10.647027 12.029430 12.830506 12.335108 39 H 8.102659 8.174851 9.471864 10.586607 10.537722 40 H 5.847107 6.099535 7.447741 8.446293 8.271489 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196982 5.175522 5.236265 4.262827 45 H 3.443816 4.433351 5.668929 6.124807 5.451844 46 H 3.360045 3.611983 4.716919 5.485407 5.324400 47 H 3.996064 4.611341 5.522887 5.913112 5.448200 48 H 2.664159 3.039033 3.795496 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720915 0.000000 33 H 2.930148 4.152623 0.000000 34 H 4.416303 5.385351 5.244200 0.000000 35 H 2.803854 7.005380 4.399699 3.489750 0.000000 36 H 7.763251 9.346556 8.018285 5.252161 5.199632 37 H 9.097925 9.409930 9.050681 5.697543 6.828509 38 H 10.983886 10.346194 10.833157 7.058331 8.936544 39 H 9.378732 8.349594 9.753912 4.965056 8.038297 40 H 7.068436 7.169758 7.725651 2.692914 5.585118 41 H 3.358287 5.065718 5.002545 3.154103 4.414042 42 H 3.376724 6.948063 5.218395 6.904250 5.946839 43 H 2.129348 6.938503 3.783358 6.532513 4.530010 44 H 2.971431 5.153166 2.542286 3.533472 2.451455 45 H 4.131067 4.681270 3.705984 2.394658 3.255364 46 H 4.353230 7.438345 6.390446 2.554060 3.054014 47 H 4.500980 8.580166 6.691437 3.838818 2.508830 48 H 3.199624 7.596601 5.773591 3.653534 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845196 10.139092 7.350624 5.424775 42 H 10.993529 12.213380 13.901203 11.568679 9.467825 43 H 9.609603 11.098065 13.062260 11.487135 9.183542 44 H 5.522799 6.718537 8.684808 7.984341 5.778374 45 H 4.826119 5.501565 7.205787 6.319649 4.273398 46 H 5.800380 6.802815 8.359032 6.286914 3.970206 47 H 5.429797 6.937244 8.818640 7.498720 5.131858 48 H 6.718276 8.072713 9.857310 7.990369 5.624815 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372014 6.437115 6.187963 4.651478 4.331314 47 H 4.720722 6.816599 6.074781 4.767089 4.906081 48 H 3.316140 5.104181 4.705443 4.427653 4.776661 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972823556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574317417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3000 748. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1999 89. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000153 0.000005379 0.000002050 2 9 0.000002821 0.000004134 0.000001922 3 9 -0.000002530 -0.000002217 -0.000001196 4 8 -0.000001027 -0.000001238 -0.000000589 5 7 0.000004530 -0.000001086 0.000000119 6 7 0.000004352 -0.000003600 -0.000000787 7 7 0.000006949 -0.000002897 -0.000000139 8 7 -0.000001366 0.000001218 0.000000191 9 7 -0.000003511 -0.000007254 -0.000003153 10 6 0.000006016 -0.000004517 -0.000000936 11 6 0.000006213 -0.000000910 0.000000501 12 6 0.000003050 0.000000573 0.000000612 13 6 0.000000236 0.000000728 0.000000234 14 6 -0.000001065 0.000003078 0.000001041 15 6 -0.000003849 0.000003285 0.000000738 16 6 -0.000000943 0.000003043 0.000000985 17 6 -0.000000363 0.000003830 0.000001396 18 6 -0.000001091 0.000001575 0.000000503 19 6 -0.000003411 -0.000005562 -0.000002834 20 6 -0.000001598 -0.000000294 -0.000000290 21 6 -0.000000893 -0.000000140 -0.000000086 22 6 -0.000001231 -0.000001973 -0.000000966 23 6 -0.000002517 -0.000003954 -0.000001741 24 6 -0.000003350 -0.000004106 -0.000001772 25 6 -0.000002744 -0.000002324 -0.000001250 26 6 0.000000189 0.000000883 0.000000300 27 6 -0.000001238 -0.000000739 -0.000000362 28 6 -0.000001170 -0.000000676 -0.000000374 29 6 -0.000000032 0.000001119 0.000000384 30 6 0.000001313 0.000002717 0.000001267 31 6 0.000001464 0.000002518 0.000001171 32 1 0.000006319 -0.000006388 -0.000001588 33 1 0.000006591 0.000000867 0.000001225 34 1 -0.000001254 -0.000001140 -0.000000589 35 1 -0.000000074 0.000004548 0.000001722 36 1 0.000000075 0.000004559 0.000001749 37 1 0.000000076 0.000001405 0.000000533 38 1 -0.000000855 -0.000001742 -0.000000799 39 1 -0.000004311 -0.000005601 -0.000002706 40 1 -0.000003389 -0.000002419 -0.000001396 41 1 -0.000002155 -0.000002106 -0.000001090 42 1 -0.000000079 0.000001125 0.000000385 43 1 0.000002388 0.000004061 0.000001844 44 1 0.000003887 0.000002248 0.000001367 45 1 0.000002979 0.000000051 0.000000423 46 1 -0.000004799 0.000001706 0.000000013 47 1 -0.000004751 0.000004843 0.000001205 48 1 -0.000004007 0.000003391 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007254 RMS 0.000002681 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 0.000000040 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= -5.73D-11 DEPred=-3.42D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.36487395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66330 0.33670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 -0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 0.00000 -0.00000 0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 -0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 -0.00000 0.00000 -0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 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-3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 -0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 -0.00000 0.00000 0.00000 -0.00158 D104 3.13845 0.00000 -0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 -0.00000 0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 0.00000 -0.00000 -3.11924 D108 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D109 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 -0.00000 0.00000 0.00000 -0.00126 D111 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D116 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 -0.00000 0.00000 0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.310508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902450 8.102853 6.706414 2 9 0 -1.699266 11.030204 3.033331 3 9 0 2.320423 9.171557 -0.074996 4 8 0 1.177583 8.315589 4.491135 5 7 0 1.079848 11.286277 4.981156 6 7 0 2.365020 11.070262 5.328344 7 7 0 2.159990 13.023984 4.212443 8 7 0 -0.480229 7.326222 6.511741 9 7 0 3.576368 4.014628 12.029200 10 6 0 2.968611 12.139585 4.846935 11 6 0 0.978615 12.447410 4.314619 12 6 0 0.046899 10.313634 5.240532 13 6 0 0.063550 9.133599 4.239014 14 6 0 -1.257828 8.318819 4.395546 15 6 0 -1.261731 7.089072 3.486855 16 6 0 -1.427506 7.895017 5.824000 17 6 0 -2.170454 7.374822 8.072025 18 6 0 -0.877064 7.027922 7.795428 19 6 0 2.820371 4.524974 11.313533 20 6 0 0.069201 6.385526 8.712605 21 6 0 -0.208803 6.272111 10.078867 22 6 0 0.686801 5.661114 10.934427 23 6 0 1.889665 5.153244 10.432876 24 6 0 2.180772 5.263867 9.070554 25 6 0 1.275267 5.874601 8.223261 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221015 9.172598 1.994426 28 6 0 1.316969 9.629085 0.693059 29 6 0 0.422665 10.534047 0.153059 30 6 0 -0.605850 11.000364 0.960024 31 6 0 -0.699045 10.542227 2.258832 32 1 0 4.029086 12.289077 4.964755 33 1 0 0.039478 12.822867 3.943792 34 1 0 0.993770 7.855458 5.327932 35 1 0 -2.085063 8.974379 4.124952 36 1 0 -2.727334 7.232057 8.981697 37 1 0 -1.126528 6.674994 10.482827 38 1 0 0.465362 5.580072 11.988528 39 1 0 3.109704 4.870445 8.684155 40 1 0 1.494107 5.955050 7.169083 41 1 0 1.937957 8.466328 2.381117 42 1 0 0.532951 10.865652 -0.868442 43 1 0 -1.330823 11.713272 0.596415 44 1 0 -0.907580 10.831375 5.208801 45 1 0 0.198791 9.920670 6.242960 46 1 0 -0.410934 6.452186 3.721425 47 1 0 -2.176957 6.517101 3.627394 48 1 0 -1.196991 7.386891 2.441875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848565 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647514 4.215518 4.784174 0.000000 5 N 5.382323 3.403391 5.619229 3.012418 0.000000 6 N 6.200874 4.667667 5.727404 3.114346 1.348655 7 N 7.487706 4.501036 5.766200 4.817861 2.185693 8 N 2.551119 5.225407 7.391483 2.794644 4.523115 9 N 9.328490 12.568862 13.216765 9.004158 10.429977 10 C 7.363574 5.129226 5.784007 4.237608 2.076915 11 C 6.297502 3.289562 5.639182 4.140373 1.342665 12 C 3.966740 2.904187 5.893054 2.415000 1.442322 13 C 3.993452 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753036 3.991196 5.464005 2.909154 5.033136 16 C 1.731274 4.206077 7.104553 2.956332 4.300913 17 C 1.711941 6.242778 9.474712 4.991709 5.951253 18 C 2.538429 6.274700 8.761431 4.098538 5.466555 19 C 8.171747 11.458922 12.310129 7.975752 9.425690 20 C 3.975516 7.546832 9.489568 4.772259 6.241993 21 C 4.688367 8.631367 10.858392 6.109059 7.265613 22 C 6.059777 9.846205 11.670446 6.985922 8.199901 23 C 6.749154 10.108034 11.258230 6.768439 8.245674 24 C 6.283959 9.206161 9.946387 5.593788 7.362380 25 C 4.971846 7.897054 8.990180 4.460575 6.311551 26 C 5.203828 2.363852 3.615359 2.349414 2.870365 27 C 6.352178 3.613594 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603290 29 C 7.740385 3.611749 2.347312 4.930554 4.930341 30 C 6.833077 2.344152 3.602621 4.780941 4.369534 31 C 5.530509 1.355880 4.054957 3.669173 3.336033 32 H 8.282756 6.174883 6.167459 4.913654 3.115106 33 H 6.210117 2.658158 5.889434 4.680857 2.125936 34 H 4.140284 4.753594 5.716971 0.972490 3.449375 35 H 2.844579 2.359426 6.089888 3.348574 4.011809 36 H 2.442511 7.132033 10.548231 6.048765 6.850960 37 H 4.410666 8.648172 11.383405 6.625771 7.510020 38 H 6.753318 10.704444 12.722760 8.012566 9.057684 39 H 7.106752 9.643684 9.790059 5.760514 7.680848 40 H 4.914961 7.284179 7.969027 3.583816 5.777596 41 H 6.501527 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498189 2.587387 5.970213 5.890146 43 H 7.268922 2.557517 4.499190 5.745015 5.021913 44 H 3.696916 2.323569 6.410422 3.345464 2.051493 45 H 3.624493 3.890425 6.706643 2.569671 2.057496 46 H 4.224041 4.805364 5.410000 2.566731 5.213232 47 H 3.538547 4.577030 6.401582 3.903017 5.931651 48 H 4.648386 3.725028 4.678875 3.271170 5.180459 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849094 6.687453 0.000000 9 N 9.805652 12.011508 7.606904 0.000000 10 C 1.318912 1.355953 6.150979 10.861364 0.000000 11 C 2.201430 1.318532 5.760394 11.720703 2.082834 12 C 2.440058 3.587216 3.289144 9.910633 3.467768 13 C 3.199073 4.419374 2.954251 9.961463 4.224322 14 C 4.643876 5.818384 2.463370 10.008406 5.715312 15 C 5.691598 6.888965 3.133197 10.287423 6.727057 16 C 4.971027 6.463246 1.301480 8.865702 6.188445 17 C 6.461778 8.097046 2.300805 7.744424 7.714542 18 C 5.739175 7.616709 1.376340 6.843816 7.043574 19 C 8.880913 11.094808 6.465149 1.159381 9.991054 20 C 6.218582 8.288063 2.455725 5.377841 7.513932 21 C 7.225945 9.252778 3.729504 4.819497 8.479169 22 C 7.968906 10.078056 4.867719 3.501292 9.177952 23 C 7.829004 10.035707 5.070850 2.586439 9.009762 24 C 6.910304 9.155386 4.228682 3.501696 8.107721 25 C 6.046735 8.245185 2.849258 4.820761 7.315533 26 C 3.623580 4.165871 4.410380 11.311538 4.260265 27 C 4.003110 4.542516 5.168122 11.526016 4.471455 28 C 4.966011 4.962065 6.510773 12.850490 5.126911 29 C 5.553724 5.069190 7.179011 13.910118 5.576026 30 C 5.283292 4.724737 6.658579 13.741110 5.402099 31 C 4.369121 4.260258 5.336460 12.503951 4.764612 32 H 2.094474 2.144663 6.881644 10.889345 1.077422 33 H 3.224400 2.146904 6.089135 12.468700 3.140440 34 H 3.495039 5.414615 1.963204 8.144248 4.741846 35 H 5.064002 5.867489 3.314918 10.914581 6.006613 36 H 7.349209 8.954225 3.340512 7.705569 8.580435 37 H 7.620891 9.509395 4.075699 5.620146 8.854106 38 H 8.837926 10.897298 5.825665 3.482905 10.014780 39 H 7.088989 9.347640 4.861877 3.484182 8.220984 40 H 5.505652 7.691226 2.492030 5.632210 6.768678 41 H 3.955883 4.916837 4.920318 10.751164 4.542612 42 H 6.465176 5.755089 8.247497 14.918046 6.341993 43 H 6.038533 5.194170 7.413556 14.630729 6.060841 44 H 3.283484 3.900032 3.763825 10.634456 4.106971 45 H 2.617371 4.195218 2.695269 8.931402 3.813708 46 H 5.622699 7.073845 2.924826 9.532020 6.710783 47 H 6.652373 7.841615 3.442821 10.485870 7.718580 48 H 5.881059 6.795665 4.132946 11.228265 6.762001 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438663 1.547836 0.000000 14 C 4.696115 2.528953 1.560259 0.000000 15 C 5.866526 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892060 2.503900 1.499627 2.477757 17 C 7.054494 4.644418 4.772425 3.903910 4.683078 18 C 6.703016 4.263462 4.238716 3.656583 4.326143 19 C 10.730417 8.836406 8.881908 8.881639 9.192119 20 C 7.544253 5.242692 5.250233 4.912802 5.438274 21 C 8.530582 6.309419 6.508929 6.131036 6.725378 22 C 9.484768 7.380776 7.568034 7.321334 7.829570 23 C 9.563886 7.548897 7.585633 7.508457 7.869303 24 C 8.698700 6.687498 6.542264 6.558384 6.808810 25 C 7.652928 5.487310 5.288057 5.200209 5.508616 26 C 3.288789 2.527655 1.516856 2.516160 3.004353 27 C 4.020752 3.635617 2.525752 3.555134 3.568257 28 C 4.601427 4.770869 3.793463 4.696252 4.572379 29 C 4.613960 5.106091 4.334196 5.072474 5.081263 30 C 3.982183 4.384111 3.832060 4.406651 4.702474 31 C 3.266576 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453789 5.119494 6.636144 7.564191 33 H 1.077247 2.824507 3.701140 4.708878 5.897316 34 H 4.702452 2.635685 1.919556 2.480674 3.010681 35 H 4.635088 2.753794 2.157521 1.089632 2.153933 36 H 7.919317 5.584693 5.822193 4.936930 5.688737 37 H 8.706273 6.488320 6.815146 6.306694 7.009520 38 H 10.310802 8.253313 8.534868 8.253696 8.805588 39 H 9.002488 7.132154 6.871158 7.025581 7.144486 40 H 7.110867 4.981062 4.553567 4.566515 4.737031 41 H 4.528551 3.894212 2.722211 3.780572 3.654790 42 H 5.437343 6.153091 5.413544 6.115784 6.037553 43 H 4.438187 5.042314 4.676272 5.095198 5.453682 44 H 2.639860 1.086321 2.183123 2.664019 4.134653 45 H 3.272772 1.087361 2.157213 2.846157 4.212742 46 H 6.182672 4.174695 2.771824 2.157773 1.088349 47 H 6.752664 4.686300 3.498573 2.163572 1.088366 48 H 5.818014 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964652 4.392498 3.763926 2.446765 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521117 4.938254 3.753424 2.446632 2.417638 25 C 4.140473 3.761187 2.479056 3.709261 1.398247 26 C 3.835226 6.192051 5.723103 10.259293 6.735351 27 C 4.828304 7.188273 6.530942 10.535849 7.363992 28 C 6.071712 8.467169 7.875499 11.878831 8.740178 29 C 6.522821 8.911509 8.508115 12.900160 9.518455 30 C 5.828942 8.134685 7.910538 12.683249 9.047372 31 C 4.499867 6.781645 6.560178 11.427215 7.714892 32 H 7.058361 8.499372 7.730639 10.101944 8.036105 33 H 5.474571 7.183822 7.018301 11.441218 8.011356 34 H 2.471887 4.215847 3.205210 7.089147 3.804147 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825320 2.718733 2.721930 4.570631 2.155747 38 H 6.851520 5.050510 4.634702 2.667380 3.396670 39 H 6.157499 5.875940 4.619400 2.667712 3.397195 40 H 3.756134 4.032377 2.676903 4.580454 2.144324 41 H 4.848317 7.103299 6.269619 9.803111 6.921685 42 H 7.580029 9.971271 9.580134 13.922536 10.586928 43 H 6.474262 8.684001 8.601407 13.555835 9.809052 44 H 3.044830 4.662688 4.599764 9.536040 5.744242 45 H 2.631281 3.929395 3.454796 7.854739 4.314300 46 H 2.745179 4.782770 4.140804 8.473228 5.014664 47 H 2.699150 4.526640 4.395813 9.381822 5.560747 48 H 3.427842 5.713700 5.375105 10.150669 6.475186 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398702 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015682 9.054218 9.000452 7.886265 6.675565 27 C 8.707203 9.619746 9.370685 8.140694 7.048271 28 C 10.084177 11.001250 10.734298 9.485974 8.414382 29 C 10.820559 11.834405 11.695288 10.506543 9.357646 30 C 10.279461 11.387153 11.408388 10.317623 9.086620 31 C 8.923405 10.050461 10.127070 9.085922 7.826817 32 H 8.962015 9.525636 9.241081 8.344305 7.703693 33 H 8.978485 10.028893 10.215406 9.381221 8.253450 34 H 5.150198 6.028445 5.845086 4.704522 3.519370 35 H 6.802331 8.064112 8.377914 7.511606 6.139754 36 H 2.910030 4.235248 5.267263 5.288778 4.294034 37 H 1.080610 2.126042 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287250 9.088109 8.706875 7.420464 6.425485 42 H 11.895141 12.900333 12.735464 11.527313 10.398110 43 H 10.990089 12.148000 12.254039 11.213258 9.952415 44 H 6.707661 7.877590 8.207113 7.446354 6.198500 45 H 5.309642 6.355457 6.568318 5.797357 4.631530 46 H 6.363203 7.338815 7.212737 6.061536 4.841840 47 H 6.749455 7.894716 8.044383 7.084376 5.783827 48 H 7.780931 8.868507 8.852837 7.736659 6.467110 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140937 5.140093 5.716513 6.264090 6.259495 33 H 3.391226 4.303547 4.732809 4.444681 3.555395 34 H 3.181807 3.591485 4.973154 5.854940 5.614966 35 H 2.709453 3.938094 4.876509 4.949464 4.038496 36 H 7.235030 8.256943 9.529094 9.938334 9.113071 37 H 8.325914 9.154340 10.513652 11.135367 10.472044 38 H 10.034677 10.647034 12.029437 12.830511 12.335111 39 H 8.102653 8.174849 9.471862 10.586604 10.537716 40 H 5.847100 6.099531 7.447738 8.446289 8.271483 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898343 4.196983 5.175524 5.236267 4.262829 45 H 3.443815 4.433350 5.668927 6.124806 5.451843 46 H 3.360046 3.611984 4.716920 5.485409 5.324401 47 H 3.996065 4.611341 5.522887 5.913112 5.448201 48 H 2.664159 3.039032 3.795496 4.215039 3.950003 31 32 33 34 35 31 C 0.000000 32 H 5.720902 0.000000 33 H 2.930157 4.152622 0.000000 34 H 4.416303 5.385353 5.244204 0.000000 35 H 2.803853 7.005377 4.399698 3.489751 0.000000 36 H 7.763252 9.346576 8.018284 5.252165 5.199632 37 H 9.097930 9.409963 9.050684 5.697552 6.828509 38 H 10.983889 10.346220 10.833155 7.058338 8.936544 39 H 9.378724 8.349570 9.753889 4.965049 8.038297 40 H 7.068428 7.169734 7.725630 2.692902 5.585118 41 H 3.358287 5.065710 5.002560 3.154104 4.414041 42 H 3.376724 6.948042 5.218410 6.904251 5.946838 43 H 2.129348 6.938485 3.783366 6.532513 4.530009 44 H 2.971432 5.153166 2.542284 3.533470 2.451455 45 H 4.131067 4.681273 3.705981 2.394654 3.255367 46 H 4.353231 7.438343 6.390453 2.554062 3.054014 47 H 4.500981 8.580164 6.691440 3.838820 2.508829 48 H 3.199626 7.596594 5.773599 3.653535 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264132 0.000000 38 H 4.686512 2.449511 0.000000 39 H 6.303709 4.943407 4.291269 0.000000 40 H 4.768320 4.285667 4.942264 2.466164 0.000000 41 H 8.176553 8.845205 10.139100 7.350623 5.424771 42 H 10.993530 12.213386 13.901209 11.568677 9.467822 43 H 9.609603 11.098069 13.062261 11.487128 9.183536 44 H 5.522801 6.718541 8.684805 7.984319 5.778352 45 H 4.826130 5.501578 7.205790 6.319622 4.273370 46 H 5.800377 6.802814 8.359035 6.286930 3.970224 47 H 5.429791 6.937240 8.818641 7.498739 5.131878 48 H 6.718273 8.072712 9.857312 7.990381 5.624827 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656858 6.245734 4.714975 0.000000 45 H 4.478129 7.181691 6.118546 1.767180 0.000000 46 H 3.372014 6.437117 6.187965 4.651478 4.331315 47 H 4.720721 6.816600 6.074782 4.767088 4.906083 48 H 3.316139 5.104182 4.705445 4.427653 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973538577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575032426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2681 2541. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000087 0.000005418 0.000002053 2 9 0.000002784 0.000004140 0.000001939 3 9 -0.000002550 -0.000002208 -0.000001161 4 8 -0.000001012 -0.000001266 -0.000000590 5 7 0.000004489 -0.000001334 0.000000212 6 7 0.000004345 -0.000003474 -0.000000749 7 7 0.000007208 -0.000002897 -0.000000174 8 7 -0.000001420 0.000001158 0.000000299 9 7 -0.000003578 -0.000007229 -0.000003223 10 6 0.000005963 -0.000004478 -0.000000928 11 6 0.000006133 -0.000000919 0.000000461 12 6 0.000003037 0.000000591 0.000000604 13 6 0.000000270 0.000000828 0.000000345 14 6 -0.000001062 0.000003045 0.000001005 15 6 -0.000003843 0.000003251 0.000000718 16 6 -0.000000879 0.000003024 0.000001032 17 6 -0.000000223 0.000003804 0.000001416 18 6 -0.000001077 0.000001583 0.000000456 19 6 -0.000002973 -0.000005843 -0.000002421 20 6 -0.000001604 -0.000000278 -0.000000348 21 6 -0.000000880 -0.000000099 -0.000000200 22 6 -0.000001514 -0.000001828 -0.000000845 23 6 -0.000002694 -0.000003855 -0.000001842 24 6 -0.000003331 -0.000004073 -0.000002159 25 6 -0.000002882 -0.000002277 -0.000001246 26 6 0.000000142 0.000000871 0.000000368 27 6 -0.000001163 -0.000000750 -0.000000449 28 6 -0.000001249 -0.000000582 -0.000000454 29 6 0.000000013 0.000001057 0.000000431 30 6 0.000001373 0.000002682 0.000001207 31 6 0.000001467 0.000002541 0.000001136 32 1 0.000006277 -0.000006389 -0.000001577 33 1 0.000006523 0.000000889 0.000001164 34 1 -0.000001262 -0.000001125 -0.000000609 35 1 -0.000000094 0.000004563 0.000001715 36 1 0.000000076 0.000004570 0.000001731 37 1 0.000000103 0.000001418 0.000000547 38 1 -0.000000817 -0.000001743 -0.000000760 39 1 -0.000004264 -0.000005661 -0.000002690 40 1 -0.000003389 -0.000002452 -0.000001350 41 1 -0.000002135 -0.000002116 -0.000001070 42 1 -0.000000090 0.000001112 0.000000426 43 1 0.000002370 0.000004062 0.000001843 44 1 0.000003914 0.000002238 0.000001373 45 1 0.000002978 0.000000065 0.000000379 46 1 -0.000004808 0.000001718 0.000000015 47 1 -0.000004750 0.000004852 0.000001208 48 1 -0.000004008 0.000003394 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007229 RMS 0.000002682 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 0.000000035 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= 3.14D-11 DEPred=-7.31D-12 R=-4.29D+00 Trust test=-4.29D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.34291954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97149 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A34 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15073 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14151 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12256 0.00000 0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13688 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 0.000036 0.000004 NO Predicted change in Energy=-1.504638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902437 8.102885 6.706427 2 9 0 -1.699283 11.030188 3.033309 3 9 0 2.320443 9.171560 -0.074981 4 8 0 1.177586 8.315614 4.491150 5 7 0 1.079827 11.286293 4.981163 6 7 0 2.364989 11.070294 5.328399 7 7 0 2.159985 13.023989 4.212445 8 7 0 -0.480229 7.326218 6.511739 9 7 0 3.576364 4.014582 12.029173 10 6 0 2.968590 12.139610 4.846985 11 6 0 0.978610 12.447410 4.314595 12 6 0 0.046877 10.313650 5.240527 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257825 8.318817 4.395546 15 6 0 -1.261711 7.089065 3.486861 16 6 0 -1.427503 7.895022 5.824002 17 6 0 -2.170439 7.374853 8.072037 18 6 0 -0.877057 7.027932 7.795431 19 6 0 2.820369 4.524938 11.313512 20 6 0 0.069206 6.385527 8.712603 21 6 0 -0.208774 6.272148 10.078872 22 6 0 0.686826 5.661140 10.934426 23 6 0 1.889665 5.153221 10.432861 24 6 0 2.180748 5.263808 9.070530 25 6 0 1.275246 5.874555 8.223245 26 6 0 0.192236 9.629928 2.811446 27 6 0 1.221024 9.172606 1.994434 28 6 0 1.316979 9.629083 0.693065 29 6 0 0.422669 10.534031 0.153052 30 6 0 -0.605856 11.000343 0.960008 31 6 0 -0.699053 10.542216 2.258820 32 1 0 4.029060 12.289111 4.964837 33 1 0 0.039482 12.822852 3.943728 34 1 0 0.993770 7.855477 5.327943 35 1 0 -2.085065 8.974368 4.124944 36 1 0 -2.727314 7.232100 8.981714 37 1 0 -1.126478 6.675070 10.482842 38 1 0 0.465407 5.580125 11.988534 39 1 0 3.109660 4.870348 8.684122 40 1 0 1.494067 5.954976 7.169060 41 1 0 1.937971 8.466346 2.381135 42 1 0 0.532956 10.865629 -0.868450 43 1 0 -1.330835 11.713241 0.596390 44 1 0 -0.907603 10.831388 5.208780 45 1 0 0.198756 9.920692 6.242959 46 1 0 -0.410909 6.452189 3.721439 47 1 0 -2.176932 6.517086 3.627400 48 1 0 -1.196969 7.386879 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848555 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647505 4.215518 4.784174 0.000000 5 N 5.382291 3.403407 5.619236 3.012408 0.000000 6 N 6.200828 4.667693 5.727450 3.114349 1.348655 7 N 7.487679 4.501062 5.766193 4.817840 2.185693 8 N 2.551119 5.225416 7.391477 2.794644 4.523123 9 N 9.328490 12.568881 13.216744 9.004155 10.430002 10 C 7.363534 5.129257 5.784044 4.237600 2.076915 11 C 6.297483 3.289578 5.639156 4.140350 1.342665 12 C 3.966711 2.904189 5.893055 2.414998 1.442322 13 C 3.993440 2.856275 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789368 2.437289 3.822758 15 C 3.753054 3.991194 5.464003 2.909157 5.033136 16 C 1.731274 4.206079 7.104551 2.956330 4.300907 17 C 1.711941 6.242775 9.474707 4.991699 5.951226 18 C 2.538429 6.274705 8.761423 4.098531 5.466547 19 C 8.171747 11.458939 12.310109 7.975749 9.425712 20 C 3.975516 7.546841 9.489556 4.772254 6.241996 21 C 4.688369 8.631368 10.858373 6.109041 7.265589 22 C 6.059778 9.846210 11.670424 6.985906 8.199887 23 C 6.749153 10.108049 11.258213 6.768435 8.245691 24 C 6.283957 9.206184 9.946377 5.593798 7.362424 25 C 4.971844 7.897076 8.990174 4.460587 6.311592 26 C 5.203820 2.363852 3.615359 2.349414 2.870372 27 C 6.352173 3.613595 2.343332 2.640059 3.661715 28 C 7.502885 4.066654 1.343935 4.021204 4.603300 29 C 7.740382 3.611749 2.347312 4.930554 4.930355 30 C 6.833072 2.344152 3.602620 4.780941 4.369551 31 C 5.530502 1.355880 4.054957 3.669173 3.336048 32 H 8.282710 6.174918 6.167517 4.913650 3.115106 33 H 6.210112 2.658159 5.889375 4.680827 2.125935 34 H 4.140273 4.753596 5.716968 0.972490 3.449371 35 H 2.844580 2.359426 6.089889 3.348575 4.011814 36 H 2.442512 7.132029 10.548226 6.048753 6.850928 37 H 4.410669 8.648162 11.383381 6.625743 7.509969 38 H 6.753321 10.704444 12.722733 8.012544 9.057655 39 H 7.106749 9.643716 9.790055 5.760536 7.680916 40 H 4.914956 7.284209 7.969030 3.583849 5.777667 41 H 6.501523 4.497581 2.583818 2.247903 3.930478 42 H 8.764328 4.498188 2.587387 5.970213 5.890161 43 H 7.268917 2.557516 4.499190 5.745015 5.021933 44 H 3.696896 2.323565 6.410417 3.345464 2.051494 45 H 3.624448 3.890423 6.706648 2.569673 2.057495 46 H 4.224057 4.805363 5.409997 2.566734 5.213229 47 H 3.538576 4.577028 6.401581 3.903020 5.931652 48 H 4.648402 3.725025 4.678874 3.271173 5.180462 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687457 0.000000 9 N 9.805656 12.011527 7.606902 0.000000 10 C 1.318912 1.355953 6.150975 10.861367 0.000000 11 C 2.201429 1.318532 5.760405 11.720735 2.082834 12 C 2.440057 3.587216 3.289160 9.910664 3.467768 13 C 3.199084 4.419368 2.954255 9.961469 4.224327 14 C 4.643880 5.818385 2.463368 10.008401 5.715316 15 C 5.691608 6.888963 3.133184 10.287396 6.727063 16 C 4.971014 6.463242 1.301480 8.865701 6.188434 17 C 6.461729 8.097022 2.300805 7.744424 7.714498 18 C 5.739147 7.616700 1.376340 6.843815 7.043549 19 C 8.880914 11.094824 6.465148 1.159381 9.991054 20 C 6.218561 8.288061 2.455724 5.377841 7.513913 21 C 7.225888 9.252747 3.729502 4.819497 8.479114 22 C 7.968860 10.078034 4.867716 3.501293 9.177906 23 C 7.828998 10.035718 5.070849 2.586439 9.009756 24 C 6.910339 9.155427 4.228681 3.501696 8.107754 25 C 6.046766 8.245222 2.849258 4.820761 7.315563 26 C 3.623612 4.165872 4.410381 11.311540 4.260289 27 C 4.003148 4.542508 5.168119 11.526006 4.471481 28 C 4.966058 4.962064 6.510769 12.850479 5.126949 29 C 5.553773 5.069204 7.179010 13.910113 5.576074 30 C 5.283337 4.724761 6.658581 13.741115 5.402145 31 C 4.369157 4.260276 5.336464 12.503959 4.764648 32 H 2.094474 2.144663 6.881635 10.889334 1.077422 33 H 3.224400 2.146904 6.089152 12.468744 3.140440 34 H 3.495038 5.414602 1.963202 8.144247 4.741838 35 H 5.064009 5.867498 3.314919 10.914582 6.006623 36 H 7.349150 8.954194 3.340512 7.705569 8.580382 37 H 7.620802 9.509337 4.075695 5.620148 8.854019 38 H 8.837860 10.897259 5.825662 3.482906 10.014713 39 H 7.089058 9.347708 4.861877 3.484181 8.221051 40 H 5.505726 7.691291 2.492031 5.632210 6.768747 41 H 3.955914 4.916818 4.920312 10.751148 4.542627 42 H 6.465228 5.755106 8.247495 14.918038 6.342045 43 H 6.038576 5.194203 7.413559 14.630738 6.060891 44 H 3.283481 3.900036 3.763851 10.634499 4.106971 45 H 2.617360 4.195219 2.695285 8.931442 3.813702 46 H 5.622706 7.073835 2.924809 9.531984 6.710784 47 H 6.652379 7.841615 3.442805 10.485835 7.718585 48 H 5.881079 6.795665 4.132935 11.228236 6.762016 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365811 2.892058 2.503898 1.499627 2.477757 17 C 7.054481 4.644401 4.772416 3.903911 4.683086 18 C 6.703018 4.263465 4.238714 3.656582 4.326138 19 C 10.730445 8.836435 8.881914 8.881635 9.192093 20 C 7.544263 5.242706 5.250235 4.912800 5.438261 21 C 8.530570 6.309411 6.508919 6.131032 6.725372 22 C 9.484765 7.380777 7.568027 7.321330 7.829559 23 C 9.563910 7.548922 7.585638 7.508452 7.869280 24 C 8.698747 6.687544 6.542281 6.558380 6.808777 25 C 7.652970 5.487355 5.288074 5.200206 5.508585 26 C 3.288776 2.527655 1.516856 2.516161 3.004353 27 C 4.020728 3.635618 2.525752 3.555134 3.568256 28 C 4.601406 4.770870 3.793463 4.696252 4.572378 29 C 4.613949 5.106093 4.334196 5.072473 5.081260 30 C 3.982183 4.384113 3.832061 4.406650 4.702471 31 C 3.266578 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119503 6.636150 7.564202 33 H 1.077247 2.824506 3.701119 4.708872 5.897300 34 H 4.702441 2.635690 1.919557 2.480671 3.010675 35 H 4.635093 2.753793 2.157521 1.089632 2.153933 36 H 7.919301 5.584672 5.822183 4.936931 5.688748 37 H 8.706237 6.488289 6.815125 6.306690 7.009524 38 H 10.310786 8.253303 8.534855 8.253691 8.805581 39 H 9.002555 7.132217 6.871184 7.025578 7.144446 40 H 7.110932 4.981128 4.553598 4.566512 4.736988 41 H 4.528521 3.894212 2.722211 3.780572 3.654791 42 H 5.437334 6.153093 5.413544 6.115783 6.037550 43 H 4.438197 5.042316 4.676273 5.095197 5.453678 44 H 2.639866 1.086321 2.183123 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846150 4.212737 46 H 6.182659 4.174695 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818005 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015207 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479055 3.709262 1.398247 26 C 3.835225 6.192045 5.723101 10.259295 6.735349 27 C 4.828302 7.188267 6.530936 10.535840 7.363985 28 C 6.071711 8.467164 7.875493 11.878820 8.740171 29 C 6.522820 8.911505 8.508112 12.900156 9.518452 30 C 5.828942 8.134682 7.910538 12.683253 9.047373 31 C 4.499867 6.781641 6.560178 11.427222 7.714895 32 H 7.058347 8.499318 7.730605 10.101929 8.036075 33 H 5.474576 7.183827 7.018316 11.441259 8.011380 34 H 2.471882 4.215835 3.205202 7.089145 3.804141 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825318 2.718738 2.721929 4.570632 2.155747 38 H 6.851518 5.050513 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032372 2.676902 4.580455 2.144324 41 H 4.848315 7.103291 6.269611 9.803095 6.921674 42 H 7.580028 9.971267 9.580130 13.922529 10.586924 43 H 6.474262 8.683999 8.601408 13.555843 9.809055 44 H 3.044838 4.662684 4.599780 9.536081 5.744268 45 H 2.631270 3.929364 3.454794 7.854777 4.314315 46 H 2.745178 4.782777 4.140795 8.473194 5.014645 47 H 2.699150 4.526655 4.395808 9.381790 5.560731 48 H 3.427843 5.713707 5.375100 10.150643 6.475173 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015671 9.054210 9.000452 7.886275 6.675576 27 C 8.707187 9.619730 9.370676 8.140694 7.048273 28 C 10.084161 11.001234 10.734288 9.485972 8.414383 29 C 10.820548 11.834393 11.695283 10.506546 9.357650 30 C 10.279454 11.387148 11.408391 10.317634 9.086630 31 C 8.923400 10.050458 10.127076 9.085937 7.826831 32 H 8.961943 9.525572 9.241061 8.344331 7.703716 33 H 8.978493 10.028910 10.215442 9.381272 8.253497 34 H 5.150181 6.028431 5.845083 4.704532 3.519382 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910035 4.235252 5.267263 5.288774 4.294030 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287229 9.088087 8.706860 7.420458 6.425483 42 H 11.895129 12.900321 12.735458 11.527314 10.398112 43 H 10.990085 12.147999 12.254046 11.213272 9.952428 44 H 6.707669 7.877607 8.207150 7.446407 6.198550 45 H 5.309631 6.355459 6.568350 5.797415 4.631586 46 H 6.363193 7.338798 7.212706 6.061494 4.841800 47 H 6.749454 7.894706 8.044354 7.084331 5.783785 48 H 7.780925 8.868495 8.852813 7.736628 6.467082 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140970 5.140133 5.716570 6.264155 6.259554 33 H 3.391189 4.303497 4.732755 4.444632 3.555360 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235023 8.256937 9.529089 9.938330 9.113068 37 H 8.325894 9.154317 10.513630 11.135349 10.472029 38 H 10.034663 10.647013 12.029416 12.830496 12.335102 39 H 8.102672 8.174857 9.471866 10.586613 10.537733 40 H 5.847122 6.099545 7.447747 8.446301 8.271501 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898339 4.196979 5.175518 5.236261 4.262823 45 H 3.443816 4.433354 5.668932 6.124809 5.451845 46 H 3.360044 3.611982 4.716917 5.485405 5.324398 47 H 3.996064 4.611341 5.522886 5.913109 5.448198 48 H 2.664159 3.039032 3.795494 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720946 0.000000 33 H 2.930128 4.152623 0.000000 34 H 4.416303 5.385345 5.244190 0.000000 35 H 2.803854 7.005388 4.399701 3.489749 0.000000 36 H 7.763248 9.346510 8.018290 5.252152 5.199634 37 H 9.097915 9.409857 9.050674 5.697525 6.828508 38 H 10.983881 10.346131 10.833162 7.058318 8.936544 39 H 9.378746 8.349636 9.753955 4.965070 8.038298 40 H 7.068451 7.169801 7.725691 2.692937 5.585119 41 H 3.358287 5.065738 5.002509 3.154101 4.414042 42 H 3.376724 6.948114 5.218362 6.904249 5.946839 43 H 2.129348 6.938547 3.783342 6.532513 4.530009 44 H 2.971427 5.153165 2.542293 3.533478 2.451457 45 H 4.131067 4.681264 3.705990 2.394664 3.255357 46 H 4.353229 7.438348 6.390431 2.554054 3.054014 47 H 4.500979 8.580172 6.691431 3.838814 2.508830 48 H 3.199623 7.596616 5.773575 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264143 0.000000 38 H 4.686518 2.449512 0.000000 39 H 6.303705 4.943408 4.291270 0.000000 40 H 4.768313 4.285667 4.942264 2.466165 0.000000 41 H 8.176545 8.845178 10.139074 7.350626 5.424782 42 H 10.993527 12.213368 13.901192 11.568683 9.467831 43 H 9.609601 11.098057 13.062256 11.487148 9.183555 44 H 5.522794 6.718528 8.684813 7.984385 5.778418 45 H 4.826094 5.501537 7.205779 6.319700 4.273453 46 H 5.800386 6.802814 8.359023 6.286878 3.970169 47 H 5.429810 6.937255 8.818640 7.498682 5.131818 48 H 6.718283 8.072714 9.857304 7.990342 5.624789 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245728 4.714969 0.000000 45 H 4.478133 7.181695 6.118547 1.767180 0.000000 46 H 3.372014 6.437113 6.187961 4.651481 4.331312 47 H 4.720722 6.816597 6.074778 4.767092 4.906076 48 H 3.316140 5.104178 4.705440 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972120950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573614845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000009 0.000014 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2529 2460. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000013 0.000005425 0.000002089 2 9 0.000002774 0.000004178 0.000001934 3 9 -0.000002588 -0.000002193 -0.000001141 4 8 -0.000001017 -0.000001258 -0.000000682 5 7 0.000004682 -0.000001045 -0.000000050 6 7 0.000004707 -0.000003610 -0.000000638 7 7 0.000006857 -0.000003065 -0.000000150 8 7 -0.000001377 0.000001192 0.000000369 9 7 -0.000003634 -0.000007183 -0.000003244 10 6 0.000005854 -0.000004599 -0.000000938 11 6 0.000006181 -0.000000468 0.000000513 12 6 0.000002876 0.000000400 0.000000608 13 6 0.000000303 0.000000541 0.000000374 14 6 -0.000001106 0.000003025 0.000000974 15 6 -0.000003814 0.000003295 0.000000755 16 6 -0.000000761 0.000002973 0.000001081 17 6 -0.000000350 0.000003766 0.000001349 18 6 -0.000001031 0.000001657 0.000000339 19 6 -0.000003059 -0.000005771 -0.000002544 20 6 -0.000001592 -0.000000302 -0.000000279 21 6 -0.000000932 -0.000000108 -0.000000188 22 6 -0.000001369 -0.000001922 -0.000000927 23 6 -0.000002619 -0.000003885 -0.000001900 24 6 -0.000003308 -0.000004087 -0.000001893 25 6 -0.000002811 -0.000002289 -0.000001229 26 6 0.000000295 0.000000818 0.000000396 27 6 -0.000001035 -0.000000799 -0.000000578 28 6 -0.000001202 -0.000000676 -0.000000296 29 6 0.000000018 0.000001074 0.000000407 30 6 0.000001416 0.000002731 0.000001058 31 6 0.000001212 0.000002729 0.000001176 32 1 0.000006305 -0.000006398 -0.000001608 33 1 0.000006569 0.000000820 0.000001235 34 1 -0.000001290 -0.000001128 -0.000000551 35 1 -0.000000132 0.000004616 0.000001704 36 1 0.000000062 0.000004583 0.000001729 37 1 0.000000086 0.000001369 0.000000545 38 1 -0.000000852 -0.000001766 -0.000000739 39 1 -0.000004286 -0.000005605 -0.000002688 40 1 -0.000003369 -0.000002418 -0.000001366 41 1 -0.000002188 -0.000002095 -0.000001091 42 1 -0.000000103 0.000001126 0.000000415 43 1 0.000002386 0.000004052 0.000001870 44 1 0.000003811 0.000002266 0.000001327 45 1 0.000002991 0.000000062 0.000000506 46 1 -0.000004793 0.000001713 0.000000026 47 1 -0.000004764 0.000004840 0.000001206 48 1 -0.000004018 0.000003417 0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007183 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000064 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= -7.28D-12 DEPred=-1.50D-11 R= 4.84D-01 Trust test= 4.84D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-7.87528939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34434 0.65566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 -0.00000 0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 0.00000 2.49166 R13 2.45944 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R32 2.69675 0.00000 -0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 0.00000 2.64347 R34 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 -0.00000 0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 -0.00000 -0.00000 0.00000 -0.00000 2.64316 R38 2.04120 0.00000 -0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 -0.00000 0.00000 -0.00000 2.62873 R44 2.62669 0.00000 -0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 -0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.028876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902445 8.102865 6.706419 2 9 0 -1.699272 11.030198 3.033323 3 9 0 2.320431 9.171558 -0.074990 4 8 0 1.177584 8.315598 4.491141 5 7 0 1.079840 11.286283 4.981158 6 7 0 2.365009 11.070274 5.328362 7 7 0 2.159987 13.023987 4.212443 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576366 4.014610 12.029191 10 6 0 2.968602 12.139595 4.846951 11 6 0 0.978612 12.447410 4.314611 12 6 0 0.046891 10.313640 5.240530 13 6 0 0.063549 9.133603 4.239015 14 6 0 -1.257827 8.318818 4.395546 15 6 0 -1.261724 7.089069 3.486857 16 6 0 -1.427505 7.895019 5.824001 17 6 0 -2.170448 7.374834 8.072029 18 6 0 -0.877061 7.027926 7.795430 19 6 0 2.820370 4.524960 11.313526 20 6 0 0.069203 6.385526 8.712604 21 6 0 -0.208792 6.272125 10.078869 22 6 0 0.686810 5.661123 10.934427 23 6 0 1.889665 5.153235 10.432870 24 6 0 2.180763 5.263844 9.070545 25 6 0 1.275259 5.874584 8.223255 26 6 0 0.192237 9.629926 2.811446 27 6 0 1.221019 9.172601 1.994429 28 6 0 1.316973 9.629085 0.693062 29 6 0 0.422667 10.534041 0.153057 30 6 0 -0.605851 11.000357 0.960018 31 6 0 -0.699047 10.542223 2.258828 32 1 0 4.029076 12.289090 4.964782 33 1 0 0.039477 12.822862 3.943770 34 1 0 0.993770 7.855465 5.327937 35 1 0 -2.085063 8.974375 4.124949 36 1 0 -2.727326 7.232073 8.981703 37 1 0 -1.126509 6.675022 10.482833 38 1 0 0.465378 5.580091 11.988530 39 1 0 3.109687 4.870408 8.684143 40 1 0 1.494092 5.955023 7.169075 41 1 0 1.937962 8.466334 2.381124 42 1 0 0.532954 10.865643 -0.868445 43 1 0 -1.330827 11.713261 0.596406 44 1 0 -0.907588 10.831379 5.208794 45 1 0 0.198779 9.920678 6.242960 46 1 0 -0.410925 6.452187 3.721430 47 1 0 -2.176948 6.517096 3.627396 48 1 0 -1.196983 7.386886 2.441877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848561 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382312 3.403396 5.619231 3.012415 0.000000 6 N 6.200858 4.667675 5.727419 3.114347 1.348655 7 N 7.487696 4.501044 5.766198 4.817854 2.185693 8 N 2.551119 5.225410 7.391481 2.794644 4.523118 9 N 9.328490 12.568869 13.216757 9.004157 10.429987 10 C 7.363560 5.129236 5.784019 4.237606 2.076915 11 C 6.297494 3.289567 5.639174 4.140366 1.342665 12 C 3.966730 2.904188 5.893054 2.414999 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066286 5.789368 2.437288 3.822758 15 C 3.753042 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956331 4.300911 17 C 1.711941 6.242777 9.474710 4.991705 5.951243 18 C 2.538429 6.274702 8.761428 4.098535 5.466553 19 C 8.171747 11.458929 12.310122 7.975751 9.425700 20 C 3.975516 7.546835 9.489563 4.772257 6.241995 21 C 4.688368 8.631368 10.858385 6.109052 7.265605 22 C 6.059777 9.846207 11.670438 6.985916 8.199897 23 C 6.749154 10.108040 11.258224 6.768437 8.245681 24 C 6.283958 9.206170 9.946383 5.593792 7.362397 25 C 4.971845 7.897063 8.990178 4.460579 6.311567 26 C 5.203825 2.363852 3.615359 2.349414 2.870367 27 C 6.352176 3.613595 2.343332 2.640059 3.661712 28 C 7.502887 4.066654 1.343935 4.021204 4.603293 29 C 7.740385 3.611749 2.347312 4.930554 4.930345 30 C 6.833076 2.344152 3.602621 4.780941 4.369539 31 C 5.530506 1.355880 4.054957 3.669173 3.336037 32 H 8.282740 6.174894 6.167477 4.913653 3.115106 33 H 6.210114 2.658159 5.889415 4.680848 2.125936 34 H 4.140280 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011810 36 H 2.442511 7.132032 10.548229 6.048760 6.850949 37 H 4.410667 8.648169 11.383396 6.625761 7.510002 38 H 6.753319 10.704444 12.722750 8.012557 9.057674 39 H 7.106751 9.643696 9.790057 5.760522 7.680874 40 H 4.914959 7.284191 7.969028 3.583828 5.777623 41 H 6.501526 4.497581 2.583818 2.247903 3.930479 42 H 8.764330 4.498189 2.587387 5.970213 5.890151 43 H 7.268921 2.557516 4.499190 5.745016 5.021919 44 H 3.696908 2.323568 6.410420 3.345464 2.051494 45 H 3.624477 3.890424 6.706644 2.569672 2.057496 46 H 4.224047 4.805364 5.409999 2.566732 5.213231 47 H 3.538558 4.577029 6.401582 3.903018 5.931652 48 H 4.648392 3.725027 4.678875 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849093 6.687455 0.000000 9 N 9.805656 12.011517 7.606903 0.000000 10 C 1.318912 1.355953 6.150979 10.861368 0.000000 11 C 2.201430 1.318532 5.760398 11.720716 2.082834 12 C 2.440058 3.587216 3.289150 9.910645 3.467768 13 C 3.199077 4.419372 2.954252 9.961466 4.224324 14 C 4.643877 5.818384 2.463369 10.008404 5.715313 15 C 5.691601 6.888964 3.133193 10.287414 6.727059 16 C 4.971022 6.463244 1.301480 8.865702 6.188441 17 C 6.461762 8.097037 2.300805 7.744424 7.714527 18 C 5.739166 7.616706 1.376340 6.843816 7.043566 19 C 8.880916 11.094816 6.465149 1.159381 9.991057 20 C 6.218576 8.288063 2.455724 5.377842 7.513927 21 C 7.225926 9.252767 3.729503 4.819497 8.479151 22 C 7.968891 10.078049 4.867718 3.501293 9.177937 23 C 7.829004 10.035712 5.070850 2.586439 9.009762 24 C 6.910319 9.155403 4.228682 3.501697 8.107736 25 C 6.046748 8.245200 2.849258 4.820761 7.315546 26 C 3.623590 4.165871 4.410381 11.311539 4.260272 27 C 4.003122 4.542513 5.168121 11.526013 4.471463 28 C 4.966026 4.962064 6.510772 12.850486 5.126923 29 C 5.553740 5.069194 7.179011 13.910117 5.576041 30 C 5.283306 4.724744 6.658580 13.741112 5.402113 31 C 4.369133 4.260263 5.336462 12.503955 4.764623 32 H 2.094474 2.144663 6.881642 10.889345 1.077422 33 H 3.224400 2.146904 6.089141 12.468717 3.140440 34 H 3.495039 5.414611 1.963203 8.144248 4.741844 35 H 5.064004 5.867492 3.314918 10.914581 6.006616 36 H 7.349188 8.954214 3.340512 7.705569 8.580417 37 H 7.620860 9.509374 4.075697 5.620147 8.854076 38 H 8.837904 10.897285 5.825664 3.482906 10.014758 39 H 7.089016 9.347667 4.861876 3.484182 8.221011 40 H 5.505681 7.691251 2.492030 5.632210 6.768705 41 H 3.955893 4.916831 4.920316 10.751158 4.542616 42 H 6.465193 5.755094 8.247496 14.918043 6.342010 43 H 6.038547 5.194180 7.413557 14.630733 6.060857 44 H 3.283483 3.900034 3.763834 10.634472 4.106971 45 H 2.617367 4.195219 2.695275 8.931417 3.813706 46 H 5.622701 7.073842 2.924820 9.532007 6.710783 47 H 6.652375 7.841615 3.442816 10.485857 7.718581 48 H 5.881066 6.795665 4.132942 11.228254 6.762006 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438659 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866524 3.896883 2.549942 1.529056 0.000000 16 C 5.365811 2.892059 2.503899 1.499627 2.477757 17 C 7.054489 4.644412 4.772422 3.903910 4.683081 18 C 6.703017 4.263463 4.238715 3.656582 4.326142 19 C 10.730429 8.836417 8.881911 8.881638 9.192110 20 C 7.544257 5.242697 5.250234 4.912801 5.438269 21 C 8.530577 6.309416 6.508925 6.131034 6.725376 22 C 9.484767 7.380777 7.568031 7.321333 7.829566 23 C 9.563896 7.548906 7.585635 7.508455 7.869295 24 C 8.698718 6.687515 6.542270 6.558382 6.808798 25 C 7.652944 5.487327 5.288063 5.200208 5.508605 26 C 3.288785 2.527655 1.516856 2.516161 3.004353 27 C 4.020744 3.635618 2.525752 3.555135 3.568257 28 C 4.601420 4.770869 3.793463 4.696252 4.572379 29 C 4.613956 5.106091 4.334196 5.072474 5.081263 30 C 3.982183 4.384111 3.832061 4.406651 4.702473 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119497 6.636146 7.564195 33 H 1.077247 2.824507 3.701133 4.708876 5.897311 34 H 4.702449 2.635687 1.919557 2.480673 3.010679 35 H 4.635089 2.753794 2.157521 1.089632 2.153933 36 H 7.919310 5.584686 5.822189 4.936930 5.688741 37 H 8.706260 6.488308 6.815138 6.306692 7.009522 38 H 10.310796 8.253310 8.534863 8.253694 8.805586 39 H 9.002514 7.132178 6.871168 7.025580 7.144472 40 H 7.110892 4.981086 4.553578 4.566514 4.737015 41 H 4.528542 3.894212 2.722211 3.780572 3.654791 42 H 5.437340 6.153092 5.413544 6.115784 6.037552 43 H 4.438190 5.042315 4.676273 5.095198 5.453681 44 H 2.639862 1.086321 2.183123 2.664020 4.134654 45 H 3.272773 1.087361 2.157213 2.846154 4.212740 46 H 6.182668 4.174695 2.771824 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818011 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714122 3.015205 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761186 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723102 10.259294 6.735350 27 C 4.828304 7.188271 6.530940 10.535846 7.363990 28 C 6.071712 8.467167 7.875497 11.878827 8.740175 29 C 6.522820 8.911508 8.508114 12.900159 9.518454 30 C 5.828942 8.134684 7.910538 12.683251 9.047373 31 C 4.499867 6.781644 6.560178 11.427218 7.714893 32 H 7.058356 8.499354 7.730628 10.101942 8.036096 33 H 5.474572 7.183823 7.018306 11.441234 8.011364 34 H 2.471885 4.215842 3.205207 7.089147 3.804145 35 H 2.117586 4.259726 4.326703 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667713 3.397195 40 H 3.756133 4.032375 2.676903 4.580454 2.144324 41 H 4.848317 7.103296 6.269616 9.803105 6.921681 42 H 7.580029 9.971270 9.580133 13.922533 10.586927 43 H 6.474262 8.684001 8.601408 13.555839 9.809053 44 H 3.044832 4.662686 4.599769 9.536055 5.744251 45 H 2.631277 3.929384 3.454796 7.854753 4.314306 46 H 2.745178 4.782772 4.140801 8.473216 5.014657 47 H 2.699150 4.526645 4.395811 9.381811 5.560742 48 H 3.427842 5.713702 5.375103 10.150660 6.475181 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015678 9.054215 9.000452 7.886268 6.675569 27 C 8.707197 9.619740 9.370682 8.140694 7.048272 28 C 10.084171 11.001244 10.734294 9.485973 8.414383 29 C 10.820555 11.834400 11.695286 10.506544 9.357647 30 C 10.279458 11.387151 11.408390 10.317627 9.086624 31 C 8.923403 10.050460 10.127072 9.085928 7.826822 32 H 8.961991 9.525616 9.241077 8.344318 7.703704 33 H 8.978487 10.028899 10.215419 9.381240 8.253467 34 H 5.150192 6.028440 5.845085 4.704526 3.519374 35 H 6.802331 8.064112 8.377914 7.511606 6.139755 36 H 2.910032 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287242 9.088101 8.706870 7.420462 6.425484 42 H 11.895136 12.900328 12.735462 11.527313 10.398111 43 H 10.990088 12.148000 12.254042 11.213263 9.952420 44 H 6.707663 7.877596 8.207126 7.446374 6.198518 45 H 5.309638 6.355458 6.568330 5.797379 4.631551 46 H 6.363199 7.338809 7.212726 6.061521 4.841825 47 H 6.749455 7.894713 8.044373 7.084360 5.783811 48 H 7.780929 8.868502 8.852828 7.736648 6.467100 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140947 5.140106 5.716531 6.264110 6.259514 33 H 3.391214 4.303531 4.732792 4.444665 3.555383 34 H 3.181807 3.591485 4.973153 5.854939 5.614966 35 H 2.709453 3.938094 4.876510 4.949465 4.038497 36 H 7.235028 8.256941 9.529092 9.938332 9.113070 37 H 8.325907 9.154331 10.513644 11.135360 10.472039 38 H 10.034672 10.647026 12.029429 12.830506 12.335108 39 H 8.102660 8.174852 9.471864 10.586607 10.537723 40 H 5.847108 6.099536 7.447741 8.446293 8.271490 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175522 5.236265 4.262827 45 H 3.443816 4.433351 5.668929 6.124807 5.451844 46 H 3.360045 3.611984 4.716919 5.485408 5.324400 47 H 3.996064 4.611341 5.522887 5.913111 5.448200 48 H 2.664159 3.039033 3.795495 4.215038 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720916 0.000000 33 H 2.930147 4.152623 0.000000 34 H 4.416303 5.385351 5.244200 0.000000 35 H 2.803854 7.005380 4.399699 3.489750 0.000000 36 H 7.763251 9.346553 8.018285 5.252160 5.199632 37 H 9.097924 9.409926 9.050679 5.697542 6.828509 38 H 10.983886 10.346190 10.833157 7.058330 8.936544 39 H 9.378732 8.349597 9.753914 4.965057 8.038297 40 H 7.068437 7.169761 7.725653 2.692915 5.585118 41 H 3.358287 5.065719 5.002544 3.154103 4.414042 42 H 3.376724 6.948065 5.218394 6.904250 5.946839 43 H 2.129348 6.938504 3.783358 6.532513 4.530009 44 H 2.971431 5.153166 2.542287 3.533473 2.451455 45 H 4.131067 4.681270 3.705984 2.394658 3.255364 46 H 4.353231 7.438345 6.390446 2.554059 3.054014 47 H 4.500980 8.580167 6.691437 3.838818 2.508829 48 H 3.199625 7.596601 5.773591 3.653533 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264136 0.000000 38 H 4.686514 2.449511 0.000000 39 H 6.303708 4.943407 4.291269 0.000000 40 H 4.768318 4.285667 4.942264 2.466164 0.000000 41 H 8.176550 8.845195 10.139091 7.350624 5.424775 42 H 10.993529 12.213379 13.901203 11.568679 9.467825 43 H 9.609603 11.098064 13.062259 11.487136 9.183543 44 H 5.522798 6.718535 8.684808 7.984343 5.778376 45 H 4.826117 5.501563 7.205786 6.319651 4.273400 46 H 5.800380 6.802814 8.359031 6.286911 3.970204 47 H 5.429798 6.937245 8.818641 7.498718 5.131856 48 H 6.718277 8.072713 9.857309 7.990367 5.624813 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245732 4.714973 0.000000 45 H 4.478130 7.181692 6.118547 1.767180 0.000000 46 H 3.372014 6.437116 6.187964 4.651479 4.331314 47 H 4.720722 6.816599 6.074781 4.767089 4.906081 48 H 3.316139 5.104181 4.705443 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704098 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972794965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574288829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000006 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2992 2889. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 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 0.000000093 0.000005418 0.000002052 2 9 0.000002803 0.000004138 0.000001930 3 9 -0.000002510 -0.000002225 -0.000001191 4 8 -0.000001022 -0.000001262 -0.000000616 5 7 0.000004419 -0.000001298 0.000000171 6 7 0.000004357 -0.000003514 -0.000000737 7 7 0.000007217 -0.000002977 -0.000000160 8 7 -0.000001443 0.000001182 0.000000283 9 7 -0.000003548 -0.000007248 -0.000003192 10 6 0.000005955 -0.000004351 -0.000000969 11 6 0.000006187 -0.000000899 0.000000501 12 6 0.000003019 0.000000556 0.000000594 13 6 0.000000260 0.000000836 0.000000311 14 6 -0.000001061 0.000003047 0.000001006 15 6 -0.000003840 0.000003259 0.000000724 16 6 -0.000000862 0.000003023 0.000000990 17 6 -0.000000223 0.000003785 0.000001411 18 6 -0.000001089 0.000001582 0.000000499 19 6 -0.000003134 -0.000005734 -0.000002579 20 6 -0.000001610 -0.000000276 -0.000000337 21 6 -0.000000848 -0.000000120 -0.000000187 22 6 -0.000001415 -0.000001871 -0.000000883 23 6 -0.000002669 -0.000003873 -0.000001801 24 6 -0.000003328 -0.000004096 -0.000002036 25 6 -0.000002867 -0.000002289 -0.000001225 26 6 0.000000108 0.000000911 0.000000359 27 6 -0.000001187 -0.000000745 -0.000000407 28 6 -0.000001277 -0.000000572 -0.000000427 29 6 0.000000002 0.000001074 0.000000420 30 6 0.000001376 0.000002669 0.000001241 31 6 0.000001500 0.000002502 0.000001134 32 1 0.000006278 -0.000006394 -0.000001577 33 1 0.000006537 0.000000869 0.000001179 34 1 -0.000001253 -0.000001142 -0.000000586 35 1 -0.000000093 0.000004560 0.000001723 36 1 0.000000073 0.000004579 0.000001732 37 1 0.000000092 0.000001418 0.000000552 38 1 -0.000000821 -0.000001737 -0.000000782 39 1 -0.000004279 -0.000005651 -0.000002693 40 1 -0.000003380 -0.000002452 -0.000001366 41 1 -0.000002131 -0.000002120 -0.000001074 42 1 -0.000000092 0.000001115 0.000000420 43 1 0.000002371 0.000004060 0.000001844 44 1 0.000003924 0.000002237 0.000001365 45 1 0.000002980 0.000000071 0.000000400 46 1 -0.000004808 0.000001717 0.000000014 47 1 -0.000004751 0.000004844 0.000001205 48 1 -0.000004011 0.000003394 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007248 RMS 0.000002681 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 0.000000028 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= -3.18D-12 DEPred=-3.03D-11 R= 1.05D-01 Trust test= 1.05D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.70370602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69248 0.30752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 -0.00000 0.00000 -0.00000 2.53967 R5 2.65490 0.00000 -0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 -0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 -0.00000 0.00000 0.00000 2.53727 R9 2.72559 -0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 0.00000 -0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 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0.00000 0.00000 -3.14062 D97 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D98 -3.13371 0.00000 0.00000 -0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 0.00000 -0.00000 -0.00940 D103 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 -0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D107 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 0.00000 -0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 -0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 -0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 -0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 -0.00000 0.00000 0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 -0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 -0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 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=-4.805753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902443 8.102871 6.706422 2 9 0 -1.699275 11.030195 3.033318 3 9 0 2.320436 9.171559 -0.074987 4 8 0 1.177585 8.315602 4.491144 5 7 0 1.079835 11.286287 4.981159 6 7 0 2.365003 11.070281 5.328372 7 7 0 2.159984 13.023989 4.212444 8 7 0 -0.480229 7.326219 6.511740 9 7 0 3.576365 4.014600 12.029185 10 6 0 2.968597 12.139601 4.846960 11 6 0 0.978610 12.447411 4.314607 12 6 0 0.046887 10.313642 5.240529 13 6 0 0.063548 9.133604 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261720 7.089068 3.486858 16 6 0 -1.427504 7.895020 5.824002 17 6 0 -2.170445 7.374840 8.072032 18 6 0 -0.877059 7.027928 7.795430 19 6 0 2.820369 4.524952 11.313521 20 6 0 0.069204 6.385526 8.712604 21 6 0 -0.208786 6.272134 10.078870 22 6 0 0.686816 5.661130 10.934427 23 6 0 1.889665 5.153230 10.432867 24 6 0 2.180757 5.263830 9.070540 25 6 0 1.275254 5.874572 8.223252 26 6 0 0.192237 9.629927 2.811446 27 6 0 1.221021 9.172603 1.994431 28 6 0 1.316976 9.629085 0.693063 29 6 0 0.422669 10.534038 0.153056 30 6 0 -0.605852 11.000352 0.960015 31 6 0 -0.699049 10.542221 2.258825 32 1 0 4.029070 12.289099 4.964796 33 1 0 0.039476 12.822859 3.943759 34 1 0 0.993770 7.855468 5.327939 35 1 0 -2.085063 8.974373 4.124948 36 1 0 -2.727322 7.232082 8.981707 37 1 0 -1.126497 6.675041 10.482837 38 1 0 0.465389 5.580105 11.988532 39 1 0 3.109677 4.870385 8.684136 40 1 0 1.494082 5.955004 7.169070 41 1 0 1.937965 8.466338 2.381128 42 1 0 0.532956 10.865639 -0.868446 43 1 0 -1.330829 11.713254 0.596401 44 1 0 -0.907593 10.831381 5.208790 45 1 0 0.198772 9.920682 6.242960 46 1 0 -0.410920 6.452187 3.721433 47 1 0 -2.176943 6.517092 3.627397 48 1 0 -1.196978 7.386884 2.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848559 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647508 4.215518 4.784174 0.000000 5 N 5.382304 3.403399 5.619232 3.012414 0.000000 6 N 6.200848 4.667680 5.727427 3.114349 1.348655 7 N 7.487689 4.501048 5.766196 4.817851 2.185693 8 N 2.551119 5.225412 7.391480 2.794644 4.523120 9 N 9.328490 12.568873 13.216753 9.004156 10.429993 10 C 7.363551 5.129241 5.784025 4.237605 2.076915 11 C 6.297489 3.289570 5.639169 4.140362 1.342665 12 C 3.966723 2.904188 5.893054 2.414999 1.442322 13 C 3.993445 2.856275 4.868840 1.404911 2.493523 14 C 2.844564 3.066286 5.789368 2.437289 3.822758 15 C 3.753046 3.991195 5.464005 2.909155 5.033136 16 C 1.731274 4.206078 7.104553 2.956330 4.300910 17 C 1.711941 6.242776 9.474709 4.991703 5.951238 18 C 2.538429 6.274703 8.761426 4.098534 5.466551 19 C 8.171747 11.458932 12.310118 7.975751 9.425705 20 C 3.975516 7.546837 9.489561 4.772256 6.241996 21 C 4.688368 8.631367 10.858381 6.109048 7.265599 22 C 6.059778 9.846208 11.670433 6.985912 8.199893 23 C 6.749153 10.108043 11.258220 6.768436 8.245685 24 C 6.283958 9.206175 9.946382 5.593794 7.362408 25 C 4.971845 7.897068 8.990177 4.460582 6.311577 26 C 5.203823 2.363852 3.615359 2.349414 2.870368 27 C 6.352175 3.613595 2.343332 2.640059 3.661712 28 C 7.502886 4.066654 1.343935 4.021204 4.603295 29 C 7.740384 3.611749 2.347312 4.930554 4.930348 30 C 6.833075 2.344152 3.602620 4.780941 4.369542 31 C 5.530505 1.355880 4.054957 3.669173 3.336040 32 H 8.282730 6.174900 6.167487 4.913653 3.115106 33 H 6.210111 2.658159 5.889405 4.680843 2.125935 34 H 4.140277 4.753595 5.716970 0.972490 3.449374 35 H 2.844579 2.359426 6.089889 3.348575 4.011811 36 H 2.442512 7.132031 10.548228 6.048758 6.850942 37 H 4.410668 8.648165 11.383391 6.625754 7.509990 38 H 6.753320 10.704443 12.722744 8.012552 9.057667 39 H 7.106750 9.643703 9.790057 5.760528 7.680891 40 H 4.914958 7.284198 7.969030 3.583836 5.777640 41 H 6.501525 4.497581 2.583818 2.247903 3.930478 42 H 8.764329 4.498188 2.587387 5.970213 5.890153 43 H 7.268920 2.557516 4.499190 5.745016 5.021923 44 H 3.696903 2.323567 6.410419 3.345464 2.051494 45 H 3.624468 3.890424 6.706645 2.569672 2.057495 46 H 4.224050 4.805363 5.409999 2.566733 5.213231 47 H 3.538564 4.577029 6.401582 3.903019 5.931652 48 H 4.648395 3.725026 4.678876 3.271171 5.180461 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687457 0.000000 9 N 9.805658 12.011522 7.606903 0.000000 10 C 1.318912 1.355953 6.150979 10.861371 0.000000 11 C 2.201430 1.318531 5.760400 11.720723 2.082834 12 C 2.440058 3.587216 3.289153 9.910651 3.467768 13 C 3.199079 4.419371 2.954253 9.961467 4.224325 14 C 4.643878 5.818384 2.463369 10.008403 5.715314 15 C 5.691603 6.888964 3.133190 10.287408 6.727060 16 C 4.971020 6.463244 1.301480 8.865702 6.188440 17 C 6.461752 8.097032 2.300805 7.744424 7.714518 18 C 5.739161 7.616704 1.376340 6.843816 7.043561 19 C 8.880918 11.094820 6.465148 1.159381 9.991059 20 C 6.218573 8.288063 2.455724 5.377841 7.513924 21 C 7.225914 9.252760 3.729503 4.819497 8.479140 22 C 7.968882 10.078044 4.867717 3.501293 9.177928 23 C 7.829004 10.035716 5.070849 2.586439 9.009763 24 C 6.910329 9.155414 4.228682 3.501696 8.107746 25 C 6.046757 8.245210 2.849258 4.820761 7.315555 26 C 3.623596 4.165871 4.410381 11.311540 4.260276 27 C 4.003129 4.542512 5.168120 11.526011 4.471468 28 C 4.966034 4.962064 6.510771 12.850484 5.126929 29 C 5.553748 5.069197 7.179011 13.910116 5.576049 30 C 5.283314 4.724748 6.658580 13.741113 5.402121 31 C 4.369139 4.260266 5.336463 12.503956 4.764629 32 H 2.094474 2.144663 6.881641 10.889346 1.077422 33 H 3.224400 2.146904 6.089144 12.468726 3.140440 34 H 3.495040 5.414609 1.963203 8.144247 4.741843 35 H 5.064006 5.867493 3.314918 10.914581 6.006618 36 H 7.349177 8.954207 3.340512 7.705569 8.580406 37 H 7.620841 9.509360 4.075696 5.620147 8.854057 38 H 8.837890 10.897275 5.825663 3.482906 10.014743 39 H 7.089034 9.347684 4.861877 3.484182 8.221029 40 H 5.505700 7.691268 2.492031 5.632210 6.768724 41 H 3.955898 4.916828 4.920315 10.751155 4.542619 42 H 6.465202 5.755097 8.247496 14.918042 6.342018 43 H 6.038554 5.194186 7.413558 14.630734 6.060865 44 H 3.283483 3.900034 3.763839 10.634481 4.106971 45 H 2.617366 4.195219 2.695278 8.931425 3.813705 46 H 5.622703 7.073841 2.924816 9.531999 6.710784 47 H 6.652377 7.841615 3.442813 10.485850 7.718583 48 H 5.881069 6.795665 4.132940 11.228248 6.762009 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438658 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866523 3.896883 2.549942 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054485 4.644408 4.772420 3.903910 4.683083 18 C 6.703017 4.263463 4.238715 3.656582 4.326141 19 C 10.730435 8.836423 8.881912 8.881637 9.192105 20 C 7.544259 5.242700 5.250234 4.912801 5.438267 21 C 8.530574 6.309414 6.508923 6.131033 6.725375 22 C 9.484765 7.380776 7.568029 7.321332 7.829564 23 C 9.563901 7.548911 7.585636 7.508454 7.869290 24 C 8.698729 6.687525 6.542274 6.558382 6.808791 25 C 7.652954 5.487337 5.288067 5.200208 5.508598 26 C 3.288783 2.527655 1.516856 2.516161 3.004353 27 C 4.020740 3.635618 2.525752 3.555135 3.568257 28 C 4.601417 4.770869 3.793463 4.696252 4.572379 29 C 4.613954 5.106092 4.334196 5.072474 5.081262 30 C 3.982183 4.384112 3.832061 4.406651 4.702472 31 C 3.266577 3.082081 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119498 6.636147 7.564197 33 H 1.077247 2.824507 3.701129 4.708875 5.897308 34 H 4.702448 2.635688 1.919557 2.480672 3.010678 35 H 4.635090 2.753793 2.157521 1.089632 2.153933 36 H 7.919306 5.584680 5.822187 4.936930 5.688743 37 H 8.706250 6.488300 6.815133 6.306691 7.009523 38 H 10.310791 8.253306 8.534860 8.253693 8.805585 39 H 9.002530 7.132192 6.871174 7.025579 7.144463 40 H 7.110908 4.981101 4.553586 4.566514 4.737006 41 H 4.528537 3.894212 2.722211 3.780572 3.654791 42 H 5.437338 6.153092 5.413544 6.115784 6.037552 43 H 4.438192 5.042315 4.676273 5.095197 5.453680 44 H 2.639863 1.086321 2.183123 2.664021 4.134654 45 H 3.272774 1.087361 2.157213 2.846153 4.212739 46 H 6.182666 4.174695 2.771824 2.157773 1.088349 47 H 6.752662 4.686300 3.498573 2.163571 1.088366 48 H 5.818009 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305764 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140472 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192047 5.723102 10.259295 6.735350 27 C 4.828303 7.188270 6.530939 10.535844 7.363988 28 C 6.071712 8.467166 7.875495 11.878825 8.740174 29 C 6.522820 8.911507 8.508113 12.900158 9.518453 30 C 5.828942 8.134683 7.910538 12.683252 9.047373 31 C 4.499867 6.781643 6.560178 11.427219 7.714893 32 H 7.058354 8.499343 7.730622 10.101942 8.036091 33 H 5.474573 7.183822 7.018308 11.441242 8.011368 34 H 2.471884 4.215840 3.205205 7.089146 3.804144 35 H 2.117586 4.259726 4.326704 9.774262 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825318 2.718736 2.721930 4.570632 2.155747 38 H 6.851519 5.050512 4.634702 2.667381 3.396670 39 H 6.157499 5.875938 4.619400 2.667712 3.397195 40 H 3.756133 4.032373 2.676902 4.580454 2.144324 41 H 4.848316 7.103295 6.269614 9.803102 6.921679 42 H 7.580029 9.971269 9.580132 13.922532 10.586926 43 H 6.474262 8.684000 8.601408 13.555840 9.809054 44 H 3.044834 4.662684 4.599772 9.536063 5.744256 45 H 2.631275 3.929377 3.454795 7.854761 4.314309 46 H 2.745178 4.782774 4.140799 8.473209 5.014653 47 H 2.699150 4.526649 4.395810 9.381804 5.560739 48 H 3.427843 5.713704 5.375102 10.150655 6.475179 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015675 9.054213 9.000452 7.886271 6.675571 27 C 8.707193 9.619737 9.370680 8.140695 7.048273 28 C 10.084168 11.001241 10.734292 9.485973 8.414383 29 C 10.820552 11.834398 11.695285 10.506545 9.357649 30 C 10.279456 11.387149 11.408390 10.317630 9.086627 31 C 8.923402 10.050459 10.127073 9.085931 7.826825 32 H 8.961977 9.525603 9.241075 8.344327 7.703712 33 H 8.978487 10.028901 10.215426 9.381252 8.253478 34 H 5.150188 6.028437 5.845084 4.704528 3.519377 35 H 6.802331 8.064112 8.377914 7.511607 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294031 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862118 3.384036 2.136547 1.079655 41 H 8.287238 9.088096 8.706867 7.420461 6.425484 42 H 11.895134 12.900326 12.735461 11.527314 10.398112 43 H 10.990086 12.147999 12.254043 11.213266 9.952423 44 H 6.707663 7.877598 8.207133 7.446385 6.198529 45 H 5.309634 6.355457 6.568336 5.797391 4.631563 46 H 6.363197 7.338806 7.212720 6.061512 4.841817 47 H 6.749455 7.894711 8.044367 7.084350 5.783803 48 H 7.780928 8.868500 8.852823 7.736641 6.467094 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140953 5.140113 5.716540 6.264121 6.259524 33 H 3.391207 4.303522 4.732782 4.444657 3.555377 34 H 3.181807 3.591484 4.973153 5.854939 5.614966 35 H 2.709453 3.938095 4.876510 4.949465 4.038497 36 H 7.235026 8.256940 9.529091 9.938331 9.113069 37 H 8.325902 9.154326 10.513639 11.135356 10.472035 38 H 10.034669 10.647022 12.029424 12.830502 12.335105 39 H 8.102665 8.174854 9.471866 10.586610 10.537727 40 H 5.847114 6.099540 7.447744 8.446297 8.271494 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898341 4.196981 5.175521 5.236264 4.262826 45 H 3.443816 4.433352 5.668929 6.124807 5.451844 46 H 3.360045 3.611984 4.716919 5.485407 5.324400 47 H 3.996064 4.611342 5.522887 5.913111 5.448199 48 H 2.664159 3.039033 3.795496 4.215038 3.950000 31 32 33 34 35 31 C 0.000000 32 H 5.720924 0.000000 33 H 2.930142 4.152623 0.000000 34 H 4.416303 5.385350 5.244198 0.000000 35 H 2.803854 7.005382 4.399699 3.489750 0.000000 36 H 7.763249 9.346540 8.018284 5.252157 5.199633 37 H 9.097920 9.409904 9.050674 5.697536 6.828508 38 H 10.983884 10.346172 10.833156 7.058326 8.936544 39 H 9.378738 8.349616 9.753930 4.965062 8.038298 40 H 7.068443 7.169779 7.725668 2.692924 5.585119 41 H 3.358287 5.065724 5.002535 3.154103 4.414042 42 H 3.376724 6.948077 5.218386 6.904250 5.946839 43 H 2.129348 6.938515 3.783354 6.532513 4.530009 44 H 2.971430 5.153166 2.542288 3.533474 2.451455 45 H 4.131067 4.681269 3.705986 2.394660 3.255362 46 H 4.353230 7.438346 6.390442 2.554058 3.054014 47 H 4.500980 8.580168 6.691435 3.838817 2.508829 48 H 3.199624 7.596605 5.773586 3.653532 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264139 0.000000 38 H 4.686516 2.449511 0.000000 39 H 6.303706 4.943407 4.291269 0.000000 40 H 4.768316 4.285667 4.942264 2.466165 0.000000 41 H 8.176548 8.845189 10.139085 7.350626 5.424778 42 H 10.993528 12.213375 13.901199 11.568681 9.467828 43 H 9.609602 11.098061 13.062258 11.487141 9.183548 44 H 5.522795 6.718531 8.684808 7.984357 5.778390 45 H 4.826110 5.501553 7.205782 6.319668 4.273419 46 H 5.800382 6.802815 8.359029 6.286900 3.970192 47 H 5.429803 6.937249 8.818641 7.498706 5.131843 48 H 6.718279 8.072713 9.857308 7.990358 5.624805 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656856 6.245731 4.714972 0.000000 45 H 4.478131 7.181693 6.118547 1.767180 0.000000 46 H 3.372015 6.437115 6.187963 4.651479 4.331314 47 H 4.720722 6.816599 6.074780 4.767089 4.906079 48 H 3.316140 5.104181 4.705442 4.427653 4.776660 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972555697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574049569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000001 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2747 2631. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000005412 0.000002057 2 9 0.000002779 0.000004150 0.000001953 3 9 -0.000002497 -0.000002242 -0.000001196 4 8 -0.000001004 -0.000001279 -0.000000641 5 7 0.000004194 -0.000001364 0.000000182 6 7 0.000004544 -0.000003629 -0.000000708 7 7 0.000007267 -0.000003175 0.000000015 8 7 -0.000001423 0.000001173 0.000000395 9 7 -0.000003518 -0.000007256 -0.000003155 10 6 0.000005871 -0.000004079 -0.000001177 11 6 0.000006358 -0.000000696 0.000000456 12 6 0.000002977 0.000000475 0.000000587 13 6 0.000000266 0.000000861 0.000000342 14 6 -0.000001034 0.000003057 0.000000982 15 6 -0.000003840 0.000003252 0.000000717 16 6 -0.000000849 0.000003034 0.000000980 17 6 -0.000000122 0.000003734 0.000001397 18 6 -0.000001102 0.000001578 0.000000518 19 6 -0.000003127 -0.000005743 -0.000002591 20 6 -0.000001646 -0.000000254 -0.000000375 21 6 -0.000000834 -0.000000141 -0.000000246 22 6 -0.000001477 -0.000001867 -0.000000867 23 6 -0.000002682 -0.000003870 -0.000001755 24 6 -0.000003299 -0.000004065 -0.000002101 25 6 -0.000002930 -0.000002239 -0.000001214 26 6 0.000000027 0.000000953 0.000000412 27 6 -0.000001146 -0.000000775 -0.000000442 28 6 -0.000001351 -0.000000491 -0.000000487 29 6 -0.000000001 0.000001059 0.000000466 30 6 0.000001430 0.000002638 0.000001244 31 6 0.000001545 0.000002515 0.000001041 32 1 0.000006233 -0.000006444 -0.000001576 33 1 0.000006495 0.000000865 0.000001200 34 1 -0.000001268 -0.000001148 -0.000000566 35 1 -0.000000104 0.000004567 0.000001722 36 1 0.000000072 0.000004580 0.000001708 37 1 0.000000083 0.000001389 0.000000552 38 1 -0.000000827 -0.000001761 -0.000000792 39 1 -0.000004251 -0.000005633 -0.000002690 40 1 -0.000003359 -0.000002438 -0.000001353 41 1 -0.000002116 -0.000002149 -0.000001061 42 1 -0.000000093 0.000001108 0.000000447 43 1 0.000002380 0.000004061 0.000001851 44 1 0.000003930 0.000002246 0.000001367 45 1 0.000002988 0.000000071 0.000000418 46 1 -0.000004806 0.000001717 0.000000017 47 1 -0.000004755 0.000004844 0.000001207 48 1 -0.000004012 0.000003398 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007267 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000048 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= -1.14D-11 DEPred=-4.81D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.93732303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 0.00000 0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 -0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64316 R38 2.04120 -0.00000 0.00000 -0.00000 -0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01163 A10 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86726 0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 0.00000 0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91830 0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 -0.00000 0.00000 -0.00000 -0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14660 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 -0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 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0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.303649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902456 8.102840 6.706410 2 9 0 -1.699261 11.030210 3.033337 3 9 0 2.320414 9.171555 -0.075002 4 8 0 1.177581 8.315581 4.491130 5 7 0 1.079855 11.286271 4.981155 6 7 0 2.365030 11.070251 5.328331 7 7 0 2.159997 13.023980 4.212442 8 7 0 -0.480229 7.326224 6.511743 9 7 0 3.576371 4.014646 12.029210 10 6 0 2.968620 12.139575 4.846922 11 6 0 0.978621 12.447408 4.314625 12 6 0 0.046906 10.313629 5.240533 13 6 0 0.063551 9.133596 4.239014 14 6 0 -1.257829 8.318820 4.395546 15 6 0 -1.261739 7.089075 3.486852 16 6 0 -1.427507 7.895016 5.824000 17 6 0 -2.170459 7.374809 8.072020 18 6 0 -0.877066 7.027918 7.795427 19 6 0 2.820373 4.524988 11.313541 20 6 0 0.069200 6.385526 8.712606 21 6 0 -0.208813 6.272097 10.078864 22 6 0 0.686791 5.661104 10.934426 23 6 0 1.889666 5.153253 10.432881 24 6 0 2.180781 5.263890 9.070561 25 6 0 1.275275 5.874620 8.223267 26 6 0 0.192237 9.629925 2.811446 27 6 0 1.221011 9.172596 1.994422 28 6 0 1.316964 9.629085 0.693057 29 6 0 0.422662 10.534051 0.153060 30 6 0 -0.605849 11.000370 0.960028 31 6 0 -0.699043 10.542232 2.258836 32 1 0 4.029097 12.289063 4.964734 33 1 0 0.039481 12.822870 3.943808 34 1 0 0.993770 7.855452 5.327929 35 1 0 -2.085063 8.974384 4.124955 36 1 0 -2.727341 7.232039 8.981690 37 1 0 -1.126546 6.674965 10.482821 38 1 0 0.465345 5.580051 11.988525 39 1 0 3.109721 4.870482 8.684167 40 1 0 1.494123 5.955079 7.169092 41 1 0 1.937951 8.466322 2.381110 42 1 0 0.532947 10.865658 -0.868440 43 1 0 -1.330821 11.713282 0.596422 44 1 0 -0.907572 10.831372 5.208808 45 1 0 0.198802 9.920664 6.242960 46 1 0 -0.410943 6.452186 3.721419 47 1 0 -2.176966 6.517107 3.627392 48 1 0 -1.197000 7.386896 2.441873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848570 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647518 4.215518 4.784174 0.000000 5 N 5.382336 3.403387 5.619229 3.012420 0.000000 6 N 6.200890 4.667661 5.727394 3.114346 1.348655 7 N 7.487718 4.501031 5.766202 4.817866 2.185694 8 N 2.551119 5.225405 7.391485 2.794644 4.523112 9 N 9.328490 12.568857 13.216772 9.004159 10.429967 10 C 7.363590 5.129219 5.783999 4.237610 2.076915 11 C 6.297513 3.289559 5.639189 4.140379 1.342665 12 C 3.966752 2.904187 5.893054 2.415000 1.442322 13 C 3.993457 2.856275 4.868840 1.404911 2.493523 14 C 2.844562 3.066286 5.789368 2.437287 3.822757 15 C 3.753028 3.991196 5.464004 2.909153 5.033136 16 C 1.731275 4.206078 7.104554 2.956332 4.300914 17 C 1.711941 6.242781 9.474714 4.991713 5.951263 18 C 2.538429 6.274699 8.761433 4.098540 5.466557 19 C 8.171747 11.458917 12.310136 7.975754 9.425682 20 C 3.975516 7.546829 9.489571 4.772261 6.241991 21 C 4.688366 8.631369 10.858399 6.109066 7.265621 22 C 6.059776 9.846205 11.670454 6.985928 8.199905 23 C 6.749154 10.108030 11.258236 6.768440 8.245667 24 C 6.283960 9.206153 9.946390 5.593784 7.362362 25 C 4.971847 7.897047 8.990181 4.460570 6.311534 26 C 5.203831 2.363852 3.615359 2.349414 2.870363 27 C 6.352179 3.613594 2.343332 2.640059 3.661710 28 C 7.502889 4.066654 1.343935 4.021204 4.603289 29 C 7.740387 3.611749 2.347312 4.930554 4.930338 30 C 6.833080 2.344152 3.602620 4.780941 4.369530 31 C 5.530513 1.355880 4.054957 3.669173 3.336030 32 H 8.282772 6.174875 6.167446 4.913654 3.115106 33 H 6.210125 2.658159 5.889448 4.680864 2.125936 34 H 4.140288 4.753594 5.716972 0.972490 3.449374 35 H 2.844579 2.359427 6.089888 3.348574 4.011808 36 H 2.442511 7.132037 10.548233 6.048769 6.850973 37 H 4.410665 8.648177 11.383414 6.625782 7.510039 38 H 6.753317 10.704445 12.722770 8.012574 9.057694 39 H 7.106753 9.643674 9.790060 5.760506 7.680821 40 H 4.914962 7.284169 7.969025 3.583803 5.777568 41 H 6.501528 4.497581 2.583818 2.247903 3.930480 42 H 8.764331 4.498188 2.587387 5.970213 5.890143 43 H 7.268925 2.557516 4.499190 5.745015 5.021909 44 H 3.696926 2.323570 6.410424 3.345464 2.051493 45 H 3.624509 3.890426 6.706642 2.569671 2.057496 46 H 4.224034 4.805364 5.409999 2.566730 5.213233 47 H 3.538535 4.577030 6.401582 3.903017 5.931651 48 H 4.648379 3.725028 4.678875 3.271169 5.180458 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849093 6.687451 0.000000 9 N 9.805646 12.011498 7.606905 0.000000 10 C 1.318912 1.355953 6.150978 10.861358 0.000000 11 C 2.201429 1.318532 5.760391 11.720691 2.082834 12 C 2.440058 3.587217 3.289139 9.910623 3.467768 13 C 3.199071 4.419375 2.954249 9.961462 4.224321 14 C 4.643875 5.818384 2.463371 10.008408 5.715311 15 C 5.691596 6.888966 3.133203 10.287434 6.727055 16 C 4.971030 6.463248 1.301480 8.865703 6.188448 17 C 6.461794 8.097056 2.300805 7.744424 7.714556 18 C 5.739182 7.616712 1.376340 6.843816 7.043580 19 C 8.880909 11.094799 6.465150 1.159381 9.991049 20 C 6.218585 8.288062 2.455724 5.377842 7.513935 21 C 7.225961 9.252788 3.729505 4.819497 8.479186 22 C 7.968918 10.078063 4.867719 3.501293 9.177965 23 C 7.829001 10.035700 5.070851 2.586439 9.009759 24 C 6.910287 9.155367 4.228682 3.501697 8.107704 25 C 6.046719 8.245168 2.849257 4.820762 7.315517 26 C 3.623573 4.165870 4.410380 11.311539 4.260259 27 C 4.003102 4.542517 5.168123 11.526020 4.471449 28 C 4.966002 4.962065 6.510774 12.850495 5.126902 29 C 5.553714 5.069188 7.179012 13.910121 5.576015 30 C 5.283283 4.724732 6.658578 13.741110 5.402088 31 C 4.369113 4.260254 5.336460 12.503950 4.764603 32 H 2.094474 2.144663 6.881644 10.889342 1.077422 33 H 3.224400 2.146904 6.089130 12.468686 3.140440 34 H 3.495038 5.414617 1.963204 8.144249 4.741846 35 H 5.064000 5.867488 3.314917 10.914581 6.006611 36 H 7.349227 8.954238 3.340512 7.705569 8.580454 37 H 7.620919 9.509417 4.075700 5.620147 8.854135 38 H 8.837946 10.897311 5.825666 3.482905 10.014801 39 H 7.088959 9.347611 4.861876 3.484182 8.220953 40 H 5.505621 7.691197 2.492030 5.632210 6.768648 41 H 3.955876 4.916841 4.920319 10.751171 4.542608 42 H 6.465166 5.755086 8.247498 14.918049 6.341982 43 H 6.038523 5.194164 7.413555 14.630727 6.060830 44 H 3.283484 3.900032 3.763818 10.634444 4.106971 45 H 2.617373 4.195219 2.695264 8.931389 3.813709 46 H 5.622697 7.073847 2.924833 9.532034 6.710782 47 H 6.652371 7.841615 3.442828 10.485883 7.718578 48 H 5.881055 6.795665 4.132951 11.228276 6.761997 11 12 13 14 15 11 C 0.000000 12 C 2.505676 0.000000 13 C 3.438666 1.547836 0.000000 14 C 4.696116 2.528953 1.560259 0.000000 15 C 5.866529 3.896883 2.549942 1.529056 0.000000 16 C 5.365812 2.892061 2.503900 1.499627 2.477757 17 C 7.054501 4.644426 4.772428 3.903910 4.683074 18 C 6.703017 4.263462 4.238717 3.656583 4.326145 19 C 10.730406 8.836397 8.881907 8.881641 9.192129 20 C 7.544249 5.242688 5.250233 4.912803 5.438279 21 C 8.530587 6.309423 6.508933 6.131037 6.725379 22 C 9.484770 7.380776 7.568037 7.321336 7.829574 23 C 9.563877 7.548888 7.585632 7.508458 7.869312 24 C 8.698681 6.687481 6.542259 6.558385 6.808822 25 C 7.652910 5.487294 5.288051 5.200210 5.508627 26 C 3.288793 2.527654 1.516856 2.516160 3.004353 27 C 4.020758 3.635617 2.525752 3.555134 3.568256 28 C 4.601433 4.770869 3.793463 4.696252 4.572379 29 C 4.613963 5.106091 4.334196 5.072474 5.081263 30 C 3.982184 4.384110 3.832060 4.406651 4.702474 31 C 3.266577 3.082080 2.546941 3.133900 3.707956 32 H 3.122998 4.453790 5.119491 6.636142 7.564188 33 H 1.077247 2.824508 3.701145 4.708880 5.897321 34 H 4.702454 2.635682 1.919556 2.480674 3.010684 35 H 4.635087 2.753795 2.157521 1.089632 2.153933 36 H 7.919326 5.584702 5.822197 4.936929 5.688732 37 H 8.706289 6.488332 6.815154 6.306696 7.009518 38 H 10.310810 8.253318 8.534873 8.253697 8.805590 39 H 9.002461 7.132132 6.871149 7.025582 7.144502 40 H 7.110841 4.981037 4.553555 4.566516 4.737046 41 H 4.528559 3.894213 2.722211 3.780571 3.654790 42 H 5.437346 6.153091 5.413544 6.115784 6.037553 43 H 4.438186 5.042313 4.676272 5.095198 5.453682 44 H 2.639859 1.086321 2.183123 2.664019 4.134653 45 H 3.272771 1.087361 2.157214 2.846158 4.212743 46 H 6.182675 4.174695 2.771824 2.157773 1.088349 47 H 6.752666 4.686301 3.498573 2.163572 1.088366 48 H 5.818016 4.236221 2.805292 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715998 6.598283 5.684438 0.000000 20 C 3.586465 2.530830 1.466050 4.218462 0.000000 21 C 4.714122 3.015203 2.496379 3.708475 1.398864 22 C 5.964652 4.392497 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427059 2.791405 24 C 5.521117 4.938254 3.753424 2.446632 2.417639 25 C 4.140473 3.761187 2.479055 3.709262 1.398247 26 C 3.835227 6.192053 5.723104 10.259294 6.735351 27 C 4.828304 7.188275 6.530944 10.535852 7.363994 28 C 6.071713 8.467171 7.875500 11.878836 8.740181 29 C 6.522821 8.911510 8.508116 12.900162 9.518457 30 C 5.828942 8.134687 7.910539 12.683249 9.047372 31 C 4.499867 6.781647 6.560178 11.427213 7.714891 32 H 7.058364 8.499389 7.730647 10.101941 8.036110 33 H 5.474571 7.183825 7.018298 11.441205 8.011349 34 H 2.471888 4.215851 3.205213 7.089148 3.804149 35 H 2.117586 4.259725 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825320 2.718731 2.721930 4.570631 2.155747 38 H 6.851520 5.050508 4.634701 2.667381 3.396671 39 H 6.157499 5.875941 4.619400 2.667713 3.397195 40 H 3.756134 4.032378 2.676904 4.580454 2.144324 41 H 4.848318 7.103301 6.269622 9.803117 6.921689 42 H 7.580030 9.971272 9.580135 13.922539 10.586930 43 H 6.474262 8.684003 8.601407 13.555833 9.809051 44 H 3.044829 4.662693 4.599761 9.536028 5.744235 45 H 2.631284 3.929406 3.454798 7.854728 4.314295 46 H 2.745179 4.782767 4.140807 8.473241 5.014671 47 H 2.699149 4.526633 4.395814 9.381834 5.560753 48 H 3.427842 5.713696 5.375106 10.150680 6.475191 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782496 2.404212 1.382331 0.000000 26 C 8.015686 9.054222 9.000452 7.886261 6.675560 27 C 8.707209 9.619752 9.370688 8.140693 7.048269 28 C 10.084183 11.001256 10.734302 9.485974 8.414382 29 C 10.820564 11.834409 11.695290 10.506542 9.357644 30 C 10.279464 11.387155 11.408388 10.317619 9.086616 31 C 8.923408 10.050463 10.127068 9.085917 7.826811 32 H 8.962036 9.525653 9.241081 8.344288 7.703678 33 H 8.978485 10.028891 10.215394 9.381202 8.253432 34 H 5.150204 6.028450 5.845087 4.704518 3.519365 35 H 6.802330 8.064111 8.377913 7.511605 6.139754 36 H 2.910028 4.235247 5.267263 5.288778 4.294034 37 H 1.080610 2.126041 3.378703 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386335 3.862117 3.384036 2.136546 1.079655 41 H 8.287257 9.088117 8.706880 7.420465 6.425485 42 H 11.895145 12.900337 12.735467 11.527312 10.398108 43 H 10.990091 12.148001 12.254037 11.213253 9.952411 44 H 6.707660 7.877587 8.207102 7.446337 6.198483 45 H 5.309647 6.355457 6.568307 5.797337 4.631510 46 H 6.363206 7.338822 7.212749 6.061552 4.841854 47 H 6.749455 7.894719 8.044393 7.084392 5.783842 48 H 7.780933 8.868511 8.852846 7.736671 6.467121 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382148 0.000000 30 C 2.437787 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140929 5.140083 5.716500 6.264075 6.259482 33 H 3.391235 4.303559 4.732823 4.444693 3.555404 34 H 3.181807 3.591486 4.973155 5.854940 5.614966 35 H 2.709453 3.938094 4.876509 4.949464 4.038497 36 H 7.235033 8.256946 9.529096 9.938335 9.113073 37 H 8.325922 9.154349 10.513660 11.135374 10.472050 38 H 10.034683 10.647042 12.029445 12.830518 12.335115 39 H 8.102646 8.174845 9.471860 10.586600 10.537709 40 H 5.847092 6.099525 7.447734 8.446284 8.271476 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896752 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898344 4.196984 5.175525 5.236268 4.262830 45 H 3.443815 4.433350 5.668927 6.124805 5.451843 46 H 3.360045 3.611983 4.716919 5.485408 5.324401 47 H 3.996064 4.611341 5.522887 5.913112 5.448201 48 H 2.664159 3.039032 3.795495 4.215039 3.950002 31 32 33 34 35 31 C 0.000000 32 H 5.720892 0.000000 33 H 2.930164 4.152622 0.000000 34 H 4.416303 5.385352 5.244206 0.000000 35 H 2.803854 7.005374 4.399699 3.489751 0.000000 36 H 7.763255 9.346597 8.018289 5.252169 5.199631 37 H 9.097936 9.409996 9.050694 5.697561 6.828510 38 H 10.983893 10.346246 10.833156 7.058345 8.936544 39 H 9.378716 8.349537 9.753864 4.965041 8.038296 40 H 7.068420 7.169702 7.725606 2.692889 5.585118 41 H 3.358287 5.065703 5.002572 3.154105 4.414041 42 H 3.376723 6.948026 5.218422 6.904251 5.946838 43 H 2.129348 6.938471 3.783372 6.532513 4.530009 44 H 2.971434 5.153167 2.542282 3.533467 2.451454 45 H 4.131067 4.681275 3.705980 2.394651 3.255369 46 H 4.353232 7.438341 6.390458 2.554065 3.054014 47 H 4.500981 8.580161 6.691443 3.838822 2.508829 48 H 3.199626 7.596588 5.773605 3.653538 2.478212 36 37 38 39 40 36 H 0.000000 37 H 2.264127 0.000000 38 H 4.686509 2.449510 0.000000 39 H 6.303711 4.943407 4.291269 0.000000 40 H 4.768322 4.285667 4.942264 2.466164 0.000000 41 H 8.176555 8.845214 10.139110 7.350622 5.424766 42 H 10.993531 12.213393 13.901215 11.568674 9.467817 43 H 9.609605 11.098074 13.062264 11.487121 9.183528 44 H 5.522807 6.718548 8.684806 7.984296 5.778329 45 H 4.826143 5.501593 7.205796 6.319595 4.273340 46 H 5.800372 6.802814 8.359040 6.286950 3.970244 47 H 5.429783 6.937233 8.818641 7.498760 5.131901 48 H 6.718268 8.072711 9.857315 7.990396 5.624842 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517522 0.000000 44 H 4.656859 6.245735 4.714976 0.000000 45 H 4.478128 7.181691 6.118547 1.767179 0.000000 46 H 3.372013 6.437116 6.187965 4.651477 4.331316 47 H 4.720720 6.816600 6.074782 4.767088 4.906085 48 H 3.316138 5.104182 4.705445 4.427653 4.776663 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768844 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389280 0.0704098 0.0657384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972813924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5574307796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000006 -0.000014 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1996. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1996. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3009 1520. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000172 0.000005384 0.000002059 2 9 0.000002808 0.000004126 0.000001948 3 9 -0.000002611 -0.000002168 -0.000001131 4 8 -0.000000975 -0.000001210 -0.000000548 5 7 0.000004838 -0.000000854 0.000000132 6 7 0.000004332 -0.000003586 -0.000000824 7 7 0.000006770 -0.000002735 -0.000000319 8 7 -0.000001370 0.000001200 0.000000054 9 7 -0.000003639 -0.000007182 -0.000003303 10 6 0.000006049 -0.000004886 -0.000000610 11 6 0.000005899 -0.000001066 0.000000339 12 6 0.000003060 0.000000681 0.000000626 13 6 0.000000264 0.000000681 0.000000308 14 6 -0.000001107 0.000003049 0.000001051 15 6 -0.000003838 0.000003275 0.000000737 16 6 -0.000000942 0.000003029 0.000001074 17 6 -0.000000499 0.000003932 0.000001454 18 6 -0.000001056 0.000001585 0.000000357 19 6 -0.000003087 -0.000005787 -0.000002472 20 6 -0.000001536 -0.000000339 -0.000000220 21 6 -0.000000958 -0.000000080 -0.000000071 22 6 -0.000001357 -0.000001885 -0.000000910 23 6 -0.000002565 -0.000003895 -0.000001925 24 6 -0.000003378 -0.000004107 -0.000001936 25 6 -0.000002683 -0.000002376 -0.000001262 26 6 0.000000386 0.000000751 0.000000252 27 6 -0.000001208 -0.000000737 -0.000000401 28 6 -0.000001022 -0.000000832 -0.000000306 29 6 0.000000007 0.000001109 0.000000322 30 6 0.000001224 0.000002801 0.000001185 31 6 0.000001315 0.000002588 0.000001295 32 1 0.000006411 -0.000006343 -0.000001561 33 1 0.000006662 0.000000861 0.000001203 34 1 -0.000001269 -0.000001102 -0.000000646 35 1 -0.000000078 0.000004562 0.000001706 36 1 0.000000060 0.000004554 0.000001786 37 1 0.000000108 0.000001434 0.000000534 38 1 -0.000000837 -0.000001732 -0.000000728 39 1 -0.000004318 -0.000005642 -0.000002688 40 1 -0.000003411 -0.000002444 -0.000001387 41 1 -0.000002202 -0.000002039 -0.000001102 42 1 -0.000000076 0.000001139 0.000000345 43 1 0.000002369 0.000004062 0.000001845 44 1 0.000003866 0.000002245 0.000001371 45 1 0.000002974 0.000000016 0.000000397 46 1 -0.000004807 0.000001718 0.000000009 47 1 -0.000004744 0.000004859 0.000001211 48 1 -0.000004001 0.000003386 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007182 RMS 0.000002684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000069 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= 2.46D-11 DEPred=-1.30D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-7.44764594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 -0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 -0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 -0.00000 0.00000 -0.00000 -0.00000 2.49166 R13 2.45944 -0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 -0.00000 0.00000 -0.00000 -0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 -0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 -0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 -0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56205 A2 1.85462 -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 0.000058 0.000004 NO Predicted change in Energy=-3.892126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902433 8.102895 6.706431 2 9 0 -1.699287 11.030184 3.033304 3 9 0 2.320449 9.171561 -0.074977 4 8 0 1.177588 8.315621 4.491154 5 7 0 1.079821 11.286298 4.981163 6 7 0 2.364982 11.070304 5.328408 7 7 0 2.159979 13.023993 4.212444 8 7 0 -0.480229 7.326217 6.511739 9 7 0 3.576361 4.014566 12.029166 10 6 0 2.968582 12.139619 4.846993 11 6 0 0.978605 12.447411 4.314588 12 6 0 0.046871 10.313654 5.240526 13 6 0 0.063546 9.133612 4.239018 14 6 0 -1.257823 8.318816 4.395546 15 6 0 -1.261705 7.089063 3.486864 16 6 0 -1.427502 7.895024 5.824003 17 6 0 -2.170435 7.374864 8.072041 18 6 0 -0.877055 7.027936 7.795433 19 6 0 2.820367 4.524926 11.313507 20 6 0 0.069207 6.385527 8.712603 21 6 0 -0.208767 6.272158 10.078874 22 6 0 0.686833 5.661145 10.934426 23 6 0 1.889664 5.153213 10.432857 24 6 0 2.180741 5.263790 9.070525 25 6 0 1.275240 5.874541 8.223241 26 6 0 0.192237 9.629929 2.811446 27 6 0 1.221027 9.172607 1.994437 28 6 0 1.316983 9.629083 0.693067 29 6 0 0.422671 10.534027 0.153051 30 6 0 -0.605856 11.000338 0.960005 31 6 0 -0.699054 10.542213 2.258817 32 1 0 4.029052 12.289124 4.964852 33 1 0 0.039479 12.822849 3.943714 34 1 0 0.993771 7.855482 5.327946 35 1 0 -2.085064 8.974365 4.124942 36 1 0 -2.727308 7.232114 8.981719 37 1 0 -1.126465 6.675091 10.482847 38 1 0 0.465418 5.580139 11.988536 39 1 0 3.109647 4.870320 8.684114 40 1 0 1.494056 5.954955 7.169055 41 1 0 1.937975 8.466351 2.381140 42 1 0 0.532959 10.865624 -0.868452 43 1 0 -1.330837 11.713233 0.596384 44 1 0 -0.907609 10.831390 5.208776 45 1 0 0.198749 9.920698 6.242959 46 1 0 -0.410902 6.452189 3.721444 47 1 0 -2.176925 6.517082 3.627402 48 1 0 -1.196962 7.386875 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848550 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647502 4.215518 4.784174 0.000000 5 N 5.382281 3.403409 5.619237 3.012407 0.000000 6 N 6.200816 4.667697 5.727458 3.114350 1.348655 7 N 7.487669 4.501065 5.766191 4.817836 2.185693 8 N 2.551119 5.225417 7.391476 2.794645 4.523126 9 N 9.328490 12.568886 13.216739 9.004155 10.430012 10 C 7.363523 5.129261 5.784050 4.237599 2.076915 11 C 6.297475 3.289579 5.639151 4.140346 1.342665 12 C 3.966702 2.904189 5.893055 2.414998 1.442322 13 C 3.993437 2.856276 4.868840 1.404911 2.493522 14 C 2.844565 3.066286 5.789368 2.437290 3.822758 15 C 3.753060 3.991194 5.464004 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956329 4.300906 17 C 1.711941 6.242773 9.474706 4.991696 5.951219 18 C 2.538429 6.274705 8.761421 4.098530 5.466546 19 C 8.171747 11.458944 12.310105 7.975749 9.425722 20 C 3.975516 7.546844 9.489554 4.772253 6.241999 21 C 4.688369 8.631368 10.858368 6.109037 7.265585 22 C 6.059779 9.846211 11.670419 6.985903 8.199886 23 C 6.749153 10.108053 11.258209 6.768434 8.245699 24 C 6.283957 9.206191 9.946376 5.593802 7.362439 25 C 4.971843 7.897082 8.990173 4.460591 6.311606 26 C 5.203818 2.363852 3.615359 2.349414 2.870373 27 C 6.352172 3.613595 2.343332 2.640059 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740381 3.611749 2.347312 4.930554 4.930357 30 C 6.833070 2.344152 3.602621 4.780941 4.369553 31 C 5.530499 1.355880 4.054957 3.669173 3.336050 32 H 8.282698 6.174923 6.167528 4.913650 3.115106 33 H 6.210106 2.658157 5.889363 4.680822 2.125935 34 H 4.140270 4.753596 5.716967 0.972490 3.449372 35 H 2.844580 2.359426 6.089889 3.348576 4.011814 36 H 2.442512 7.132027 10.548225 6.048750 6.850919 37 H 4.410670 8.648159 11.383375 6.625736 7.509957 38 H 6.753321 10.704444 12.722727 8.012539 9.057650 39 H 7.106749 9.643724 9.790055 5.760543 7.680939 40 H 4.914955 7.284217 7.969032 3.583859 5.777688 41 H 6.501522 4.497581 2.583819 2.247903 3.930477 42 H 8.764327 4.498189 2.587387 5.970213 5.890163 43 H 7.268915 2.557516 4.499190 5.745016 5.021935 44 H 3.696888 2.323564 6.410416 3.345464 2.051494 45 H 3.624436 3.890422 6.706648 2.569673 2.057494 46 H 4.224062 4.805363 5.409998 2.566735 5.213229 47 H 3.538585 4.577028 6.401581 3.903021 5.931652 48 H 4.648407 3.725025 4.678874 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849091 6.687459 0.000000 9 N 9.805664 12.011539 7.606902 0.000000 10 C 1.318912 1.355953 6.150977 10.861376 0.000000 11 C 2.201430 1.318531 5.760408 11.720748 2.082834 12 C 2.440057 3.587216 3.289164 9.910673 3.467767 13 C 3.199087 4.419367 2.954257 9.961472 4.224328 14 C 4.643882 5.818384 2.463368 10.008400 5.715317 15 C 5.691610 6.888961 3.133180 10.287388 6.727065 16 C 4.971011 6.463240 1.301480 8.865701 6.188432 17 C 6.461718 8.097014 2.300805 7.744424 7.714488 18 C 5.739142 7.616698 1.376340 6.843815 7.043545 19 C 8.880921 11.094834 6.465147 1.159381 9.991062 20 C 6.218560 8.288063 2.455724 5.377841 7.513913 21 C 7.225878 9.252742 3.729501 4.819498 8.479105 22 C 7.968853 10.078032 4.867716 3.501293 9.177900 23 C 7.829003 10.035726 5.070848 2.586439 9.009762 24 C 6.910354 9.155443 4.228681 3.501696 8.107770 25 C 6.046780 8.245236 2.849258 4.820761 7.315576 26 C 3.623617 4.165871 4.410382 11.311541 4.260292 27 C 4.003155 4.542505 5.168118 11.526005 4.471486 28 C 4.966066 4.962063 6.510769 12.850476 5.126956 29 C 5.553781 5.069205 7.179010 13.910113 5.576081 30 C 5.283344 4.724763 6.658581 13.741117 5.402152 31 C 4.369163 4.260277 5.336465 12.503962 4.764653 32 H 2.094474 2.144664 6.881636 10.889342 1.077422 33 H 3.224400 2.146904 6.089156 12.468758 3.140440 34 H 3.495040 5.414600 1.963202 8.144247 4.741838 35 H 5.064011 5.867499 3.314919 10.914582 6.006624 36 H 7.349136 8.954185 3.340512 7.705569 8.580369 37 H 7.620783 9.509323 4.075694 5.620148 8.854000 38 H 8.837848 10.897253 5.825662 3.482906 10.014701 39 H 7.089082 9.347732 4.861877 3.484181 8.221077 40 H 5.505750 7.691313 2.492031 5.632210 6.768771 41 H 3.955919 4.916814 4.920311 10.751145 4.542629 42 H 6.465236 5.755107 8.247495 14.918038 6.342053 43 H 6.038583 5.194206 7.413560 14.630741 6.060898 44 H 3.283481 3.900037 3.763856 10.634511 4.106971 45 H 2.617358 4.195219 2.695290 8.931453 3.813700 46 H 5.622708 7.073833 2.924803 9.531973 6.710785 47 H 6.652381 7.841614 3.442801 10.485825 7.718586 48 H 5.881082 6.795664 4.132931 11.228227 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438649 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054476 4.644396 4.772414 3.903911 4.683089 18 C 6.703019 4.263465 4.238713 3.656581 4.326137 19 C 10.730457 8.836444 8.881917 8.881634 9.192086 20 C 7.544268 5.242709 5.250235 4.912799 5.438257 21 C 8.530568 6.309410 6.508916 6.131031 6.725370 22 C 9.484766 7.380778 7.568026 7.321329 7.829555 23 C 9.563920 7.548930 7.585640 7.508451 7.869273 24 C 8.698763 6.687557 6.542285 6.558379 6.808768 25 C 7.652985 5.487367 5.288079 5.200205 5.508577 26 C 3.288772 2.527655 1.516856 2.516161 3.004353 27 C 4.020722 3.635618 2.525752 3.555135 3.568256 28 C 4.601401 4.770870 3.793463 4.696252 4.572378 29 C 4.613946 5.106093 4.334196 5.072473 5.081260 30 C 3.982182 4.384113 3.832061 4.406650 4.702471 31 C 3.266576 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636151 7.564205 33 H 1.077247 2.824506 3.701115 4.708870 5.897295 34 H 4.702440 2.635692 1.919558 2.480670 3.010673 35 H 4.635093 2.753792 2.157521 1.089632 2.153933 36 H 7.919294 5.584665 5.822180 4.936931 5.688751 37 H 8.706228 6.488281 6.815120 6.306688 7.009525 38 H 10.310783 8.253301 8.534852 8.253690 8.805579 39 H 9.002577 7.132235 6.871191 7.025577 7.144434 40 H 7.110953 4.981146 4.553607 4.566511 4.736977 41 H 4.528516 3.894212 2.722211 3.780572 3.654791 42 H 5.437330 6.153094 5.413544 6.115783 6.037550 43 H 4.438196 5.042316 4.676273 5.095197 5.453678 44 H 2.639867 1.086321 2.183123 2.664024 4.134656 45 H 3.272777 1.087361 2.157212 2.846149 4.212736 46 H 6.182656 4.174695 2.771825 2.157773 1.088349 47 H 6.752659 4.686299 3.498573 2.163571 1.088366 48 H 5.818002 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015208 2.496380 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257385 1.427059 2.791404 24 C 5.521115 4.938252 3.753423 2.446632 2.417638 25 C 4.140472 3.761184 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259296 6.735349 27 C 4.828302 7.188265 6.530935 10.535838 7.363984 28 C 6.071710 8.467163 7.875492 11.878818 8.740169 29 C 6.522819 8.911504 8.508111 12.900155 9.518451 30 C 5.828941 8.134680 7.910537 12.683255 9.047374 31 C 4.499866 6.781639 6.560178 11.427225 7.714896 32 H 7.058345 8.499306 7.730599 10.101936 8.036072 33 H 5.474576 7.183825 7.018318 11.441272 8.011386 34 H 2.471882 4.215833 3.205200 7.089146 3.804140 35 H 2.117587 4.259728 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825317 2.718739 2.721930 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157498 5.875937 4.619399 2.667712 3.397195 40 H 3.756132 4.032371 2.676901 4.580455 2.144324 41 H 4.848315 7.103290 6.269609 9.803092 6.921672 42 H 7.580028 9.971266 9.580130 13.922528 10.586923 43 H 6.474262 8.683998 8.601408 13.555846 9.809056 44 H 3.044839 4.662681 4.599782 9.536091 5.744273 45 H 2.631268 3.929356 3.454794 7.854788 4.314320 46 H 2.745178 4.782779 4.140792 8.473184 5.014639 47 H 2.699151 4.526660 4.395806 9.381781 5.560727 48 H 3.427843 5.713710 5.375098 10.150635 6.475169 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015668 9.054208 9.000453 7.886278 6.675579 27 C 8.707183 9.619727 9.370675 8.140696 7.048275 28 C 10.084157 11.001230 10.734286 9.485972 8.414383 29 C 10.820545 11.834391 11.695283 10.506548 9.357651 30 C 10.279452 11.387147 11.408393 10.317637 9.086634 31 C 8.923398 10.050458 10.127078 9.085941 7.826835 32 H 8.961931 9.525563 9.241065 8.344346 7.703729 33 H 8.978494 10.028915 10.215453 9.381288 8.253511 34 H 5.150177 6.028428 5.845083 4.704536 3.519386 35 H 6.802331 8.064113 8.377915 7.511607 6.139756 36 H 2.910036 4.235253 5.267263 5.288774 4.294029 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287224 9.088082 8.706857 7.420458 6.425483 42 H 11.895126 12.900318 12.735457 11.527315 10.398113 43 H 10.990084 12.147999 12.254048 11.213276 9.952432 44 H 6.707670 7.877611 8.207159 7.446421 6.198563 45 H 5.309628 6.355461 6.568360 5.797431 4.631602 46 H 6.363189 7.338793 7.212697 6.061482 4.841789 47 H 6.749453 7.894703 8.044346 7.084319 5.783773 48 H 7.780923 8.868491 8.852806 7.736618 6.467073 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140975 5.140140 5.716579 6.264166 6.259564 33 H 3.391181 4.303487 4.732744 4.444622 3.555351 34 H 3.181806 3.591483 4.973151 5.854938 5.614966 35 H 2.709453 3.938095 4.876510 4.949464 4.038496 36 H 7.235021 8.256935 9.529088 9.938328 9.113066 37 H 8.325889 9.154311 10.513625 11.135344 10.472025 38 H 10.034660 10.647008 12.029411 12.830492 12.335100 39 H 8.102678 8.174860 9.471869 10.586616 10.537739 40 H 5.847129 6.099549 7.447751 8.446305 8.271506 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175518 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360045 3.611983 4.716918 5.485405 5.324398 47 H 3.996064 4.611341 5.522886 5.913109 5.448197 48 H 2.664159 3.039032 3.795494 4.215036 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720953 0.000000 33 H 2.930121 4.152623 0.000000 34 H 4.416303 5.385346 5.244188 0.000000 35 H 2.803853 7.005390 4.399699 3.489748 0.000000 36 H 7.763245 9.346495 8.018287 5.252149 5.199634 37 H 9.097911 9.409834 9.050669 5.697519 6.828508 38 H 10.983879 10.346115 10.833164 7.058314 8.936545 39 H 9.378753 8.349663 9.753976 4.965076 8.038299 40 H 7.068458 7.169826 7.725709 2.692948 5.585119 41 H 3.358287 5.065744 5.002499 3.154100 4.414042 42 H 3.376724 6.948126 5.218351 6.904249 5.946839 43 H 2.129348 6.938557 3.783336 6.532513 4.530009 44 H 2.971427 5.153165 2.542295 3.533480 2.451457 45 H 4.131067 4.681263 3.705992 2.394666 3.255356 46 H 4.353229 7.438350 6.390427 2.554052 3.054014 47 H 4.500978 8.580174 6.691427 3.838812 2.508830 48 H 3.199623 7.596620 5.773569 3.653528 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.264146 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768312 4.285667 4.942264 2.466165 0.000000 41 H 8.176543 8.845171 10.139068 7.350628 5.424786 42 H 10.993525 12.213363 13.901189 11.568686 9.467834 43 H 9.609599 11.098053 13.062254 11.487155 9.183560 44 H 5.522789 6.718523 8.684814 7.984402 5.778435 45 H 4.826085 5.501527 7.205777 6.319722 4.273475 46 H 5.800389 6.802814 8.359019 6.286864 3.970154 47 H 5.429816 6.937259 8.818639 7.498666 5.131802 48 H 6.718287 8.072714 9.857301 7.990330 5.624778 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714968 0.000000 45 H 4.478133 7.181695 6.118547 1.767180 0.000000 46 H 3.372015 6.437113 6.187961 4.651481 4.331312 47 H 4.720722 6.816597 6.074778 4.767092 4.906074 48 H 3.316140 5.104178 4.705440 4.427653 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389278 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972026077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573519949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000015 0.000024 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2098 334. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2903 2702. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000116 0.000005431 0.000002025 2 9 0.000002855 0.000004144 0.000001844 3 9 -0.000002477 -0.000002236 -0.000001234 4 8 -0.000001129 -0.000001298 -0.000000638 5 7 0.000004621 -0.000001355 0.000000002 6 7 0.000004147 -0.000003355 -0.000000689 7 7 0.000007258 -0.000002721 -0.000000274 8 7 -0.000001476 0.000001248 0.000000258 9 7 -0.000003549 -0.000007249 -0.000003154 10 6 0.000006045 -0.000004580 -0.000000981 11 6 0.000006127 -0.000001001 0.000000853 12 6 0.000002997 0.000000517 0.000000608 13 6 0.000000269 0.000000777 0.000000243 14 6 -0.000001102 0.000003024 0.000001041 15 6 -0.000003831 0.000003284 0.000000731 16 6 -0.000000786 0.000002983 0.000000995 17 6 -0.000000276 0.000003724 0.000001340 18 6 -0.000001069 0.000001612 0.000000581 19 6 -0.000003203 -0.000005662 -0.000002706 20 6 -0.000001587 -0.000000282 -0.000000367 21 6 -0.000000862 -0.000000137 -0.000000128 22 6 -0.000001302 -0.000001941 -0.000000931 23 6 -0.000002667 -0.000003889 -0.000001790 24 6 -0.000003313 -0.000004106 -0.000001865 25 6 -0.000002841 -0.000002283 -0.000001242 26 6 0.000000133 0.000000923 0.000000320 27 6 -0.000001238 -0.000000707 -0.000000389 28 6 -0.000001290 -0.000000589 -0.000000302 29 6 0.000000011 0.000001091 0.000000365 30 6 0.000001386 0.000002673 0.000001233 31 6 0.000001459 0.000002487 0.000001251 32 1 0.000006272 -0.000006357 -0.000001632 33 1 0.000006545 0.000000875 0.000001185 34 1 -0.000001221 -0.000001142 -0.000000565 35 1 -0.000000085 0.000004555 0.000001731 36 1 0.000000072 0.000004589 0.000001733 37 1 0.000000066 0.000001399 0.000000547 38 1 -0.000000841 -0.000001738 -0.000000805 39 1 -0.000004297 -0.000005620 -0.000002706 40 1 -0.000003380 -0.000002427 -0.000001378 41 1 -0.000002135 -0.000002128 -0.000001106 42 1 -0.000000104 0.000001120 0.000000420 43 1 0.000002375 0.000004065 0.000001831 44 1 0.000003917 0.000002218 0.000001348 45 1 0.000002969 0.000000124 0.000000415 46 1 -0.000004805 0.000001714 0.000000017 47 1 -0.000004752 0.000004826 0.000001192 48 1 -0.000004024 0.000003400 0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007258 RMS 0.000002681 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 0.000000043 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= -1.82D-12 DEPred=-3.89D-11 R= 4.67D-02 Trust test= 4.67D-02 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.48877306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718340D-03 Quartic linear search produced a step of -0.56134. Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 -0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 0.00000 2.49238 R11 2.56238 -0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 -0.00000 -0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 -0.00000 0.00000 2.19091 R16 2.03603 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1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 A3 1.91576 -0.00000 -0.00000 0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 0.00000 0.00000 -0.00000 0.00000 1.78470 A7 1.78528 -0.00000 -0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 0.00000 2.01162 A10 2.12119 0.00000 -0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 -0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 0.00000 0.00000 -0.00000 0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 -0.00000 -0.00000 -0.00000 -0.00000 2.21683 A15 1.97148 0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 -0.00000 -0.00000 -0.00000 -0.00000 1.87821 A17 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 -0.00000 -0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 0.00000 -0.00000 -0.00000 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0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 -0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 -0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 -0.00000 0.00000 -0.00000 -3.11924 D108 0.00126 0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 -0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 -0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 -0.00000 0.00000 3.12256 D122 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 -0.00000 0.00000 -0.01619 D124 -3.13688 -0.00000 -0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.209579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902446 8.102863 6.706418 2 9 0 -1.699270 11.030197 3.033324 3 9 0 2.320435 9.171560 -0.074988 4 8 0 1.177585 8.315595 4.491141 5 7 0 1.079839 11.286284 4.981156 6 7 0 2.365010 11.070275 5.328352 7 7 0 2.159979 13.023992 4.212443 8 7 0 -0.480229 7.326220 6.511741 9 7 0 3.576365 4.014608 12.029191 10 6 0 2.968599 12.139598 4.846942 11 6 0 0.978606 12.447414 4.314615 12 6 0 0.046893 10.313638 5.240530 13 6 0 0.063550 9.133601 4.239016 14 6 0 -1.257826 8.318817 4.395546 15 6 0 -1.261726 7.089069 3.486856 16 6 0 -1.427505 7.895018 5.824001 17 6 0 -2.170448 7.374833 8.072029 18 6 0 -0.877061 7.027926 7.795430 19 6 0 2.820369 4.524959 11.313526 20 6 0 0.069203 6.385526 8.712605 21 6 0 -0.208791 6.272129 10.078870 22 6 0 0.686811 5.661127 10.934428 23 6 0 1.889664 5.153235 10.432871 24 6 0 2.180760 5.263840 9.070545 25 6 0 1.275257 5.874580 8.223255 26 6 0 0.192239 9.629925 2.811447 27 6 0 1.221021 9.172601 1.994430 28 6 0 1.316977 9.629086 0.693063 29 6 0 0.422671 10.534042 0.153058 30 6 0 -0.605848 11.000357 0.960020 31 6 0 -0.699045 10.542223 2.258829 32 1 0 4.029074 12.289095 4.964768 33 1 0 0.039468 12.822865 3.943781 34 1 0 0.993771 7.855463 5.327938 35 1 0 -2.085062 8.974376 4.124950 36 1 0 -2.727327 7.232072 8.981703 37 1 0 -1.126506 6.675030 10.482834 38 1 0 0.465381 5.580098 11.988532 39 1 0 3.109683 4.870400 8.684142 40 1 0 1.494089 5.955016 7.169074 41 1 0 1.937965 8.466334 2.381125 42 1 0 0.532958 10.865645 -0.868443 43 1 0 -1.330824 11.713261 0.596407 44 1 0 -0.907588 10.831376 5.208796 45 1 0 0.198783 9.920677 6.242960 46 1 0 -0.410927 6.452186 3.721429 47 1 0 -2.176950 6.517097 3.627396 48 1 0 -1.196985 7.386887 2.441876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848561 0.000000 3 F 8.626011 5.410560 0.000000 4 O 4.647511 4.215518 4.784174 0.000000 5 N 5.382313 3.403392 5.619229 3.012418 0.000000 6 N 6.200862 4.667669 5.727407 3.114348 1.348655 7 N 7.487695 4.501038 5.766198 4.817860 2.185693 8 N 2.551119 5.225409 7.391482 2.794644 4.523119 9 N 9.328490 12.568868 13.216757 9.004156 10.429990 10 C 7.363563 5.129229 5.784010 4.237609 2.076915 11 C 6.297492 3.289563 5.639179 4.140372 1.342665 12 C 3.966731 2.904187 5.893053 2.415000 1.442322 13 C 3.993448 2.856275 4.868840 1.404911 2.493523 14 C 2.844563 3.066285 5.789370 2.437288 3.822757 15 C 3.753041 3.991194 5.464008 2.909155 5.033137 16 C 1.731274 4.206077 7.104554 2.956331 4.300911 17 C 1.711941 6.242776 9.474711 4.991705 5.951244 18 C 2.538429 6.274700 8.761428 4.098534 5.466554 19 C 8.171747 11.458927 12.310121 7.975750 9.425702 20 C 3.975516 7.546834 9.489564 4.772256 6.241996 21 C 4.688368 8.631365 10.858384 6.109051 7.265604 22 C 6.059778 9.846205 11.670437 6.985914 8.199896 23 C 6.749153 10.108038 11.258223 6.768436 8.245684 24 C 6.283958 9.206169 9.946384 5.593792 7.362402 25 C 4.971845 7.897062 8.990179 4.460579 6.311571 26 C 5.203826 2.363852 3.615359 2.349414 2.870365 27 C 6.352177 3.613595 2.343332 2.640059 3.661710 28 C 7.502888 4.066654 1.343935 4.021204 4.603290 29 C 7.740385 3.611749 2.347312 4.930554 4.930341 30 C 6.833076 2.344152 3.602621 4.780941 4.369535 31 C 5.530507 1.355880 4.054957 3.669173 3.336034 32 H 8.282744 6.174886 6.167464 4.913656 3.115106 33 H 6.210109 2.658158 5.889426 4.680855 2.125935 34 H 4.140280 4.753594 5.716971 0.972490 3.449376 35 H 2.844579 2.359424 6.089890 3.348575 4.011808 36 H 2.442512 7.132031 10.548230 6.048760 6.850950 37 H 4.410668 8.648165 11.383395 6.625758 7.509999 38 H 6.753320 10.704441 12.722749 8.012555 9.057672 39 H 7.106750 9.643696 9.790059 5.760523 7.680881 40 H 4.914958 7.284191 7.969030 3.583830 5.777630 41 H 6.501527 4.497581 2.583818 2.247903 3.930478 42 H 8.764331 4.498189 2.587387 5.970213 5.890146 43 H 7.268921 2.557516 4.499190 5.745015 5.021915 44 H 3.696906 2.323569 6.410421 3.345464 2.051493 45 H 3.624481 3.890425 6.706642 2.569671 2.057496 46 H 4.224046 4.805362 5.410002 2.566733 5.213233 47 H 3.538556 4.577027 6.401585 3.903019 5.931651 48 H 4.648391 3.725025 4.678879 3.271171 5.180460 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849097 6.687457 0.000000 9 N 9.805664 12.011524 7.606903 0.000000 10 C 1.318912 1.355953 6.150982 10.861378 0.000000 11 C 2.201430 1.318532 5.760398 11.720719 2.082834 12 C 2.440057 3.587216 3.289148 9.910644 3.467768 13 C 3.199075 4.419374 2.954251 9.961465 4.224323 14 C 4.643877 5.818384 2.463369 10.008404 5.715313 15 C 5.691600 6.888966 3.133194 10.287415 6.727059 16 C 4.971025 6.463245 1.301480 8.865702 6.188443 17 C 6.461767 8.097037 2.300805 7.744424 7.714531 18 C 5.739171 7.616707 1.376340 6.843816 7.043570 19 C 8.880924 11.094821 6.465149 1.159381 9.991066 20 C 6.218582 8.288066 2.455724 5.377842 7.513933 21 C 7.225930 9.252767 3.729503 4.819497 8.479155 22 C 7.968897 10.078050 4.867718 3.501293 9.177942 23 C 7.829012 10.035717 5.070850 2.586439 9.009771 24 C 6.910328 9.155411 4.228682 3.501696 8.107747 25 C 6.046757 8.245207 2.849258 4.820761 7.315556 26 C 3.623583 4.165871 4.410380 11.311538 4.260267 27 C 4.003113 4.542514 5.168121 11.526012 4.471457 28 C 4.966015 4.962064 6.510772 12.850485 5.126913 29 C 5.553728 5.069191 7.179011 13.910116 5.576030 30 C 5.283296 4.724739 6.658579 13.741111 5.402103 31 C 4.369124 4.260259 5.336461 12.503954 4.764615 32 H 2.094474 2.144663 6.881647 10.889359 1.077422 33 H 3.224400 2.146904 6.089139 12.468716 3.140440 34 H 3.495041 5.414616 1.963203 8.144247 4.741848 35 H 5.064002 5.867489 3.314918 10.914581 6.006613 36 H 7.349195 8.954214 3.340512 7.705569 8.580422 37 H 7.620863 9.509370 4.075697 5.620147 8.854077 38 H 8.837908 10.897283 5.825664 3.482906 10.014762 39 H 7.089028 9.347679 4.861877 3.484182 8.221025 40 H 5.505691 7.691262 2.492031 5.632210 6.768718 41 H 3.955885 4.916834 4.920316 10.751158 4.542613 42 H 6.465181 5.755090 8.247496 14.918043 6.341998 43 H 6.038537 5.194173 7.413556 14.630731 6.060846 44 H 3.283483 3.900033 3.763830 10.634469 4.106971 45 H 2.617369 4.195218 2.695275 8.931415 3.813707 46 H 5.622702 7.073846 2.924822 9.532009 6.710785 47 H 6.652375 7.841615 3.442818 10.485859 7.718581 48 H 5.881063 6.795665 4.132943 11.228256 6.762004 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438662 1.547836 0.000000 14 C 4.696114 2.528952 1.560259 0.000000 15 C 5.866525 3.896883 2.549943 1.529056 0.000000 16 C 5.365810 2.892059 2.503899 1.499627 2.477757 17 C 7.054487 4.644412 4.772422 3.903910 4.683081 18 C 6.703016 4.263462 4.238714 3.656582 4.326143 19 C 10.730430 8.836416 8.881910 8.881638 9.192111 20 C 7.544257 5.242696 5.250233 4.912802 5.438271 21 C 8.530574 6.309413 6.508924 6.131034 6.725377 22 C 9.484764 7.380774 7.568030 7.321332 7.829568 23 C 9.563897 7.548905 7.585634 7.508455 7.869296 24 C 8.698723 6.687515 6.542270 6.558382 6.808799 25 C 7.652948 5.487327 5.288063 5.200208 5.508606 26 C 3.288788 2.527654 1.516856 2.516161 3.004354 27 C 4.020749 3.635617 2.525752 3.555136 3.568259 28 C 4.601424 4.770868 3.793463 4.696253 4.572381 29 C 4.613958 5.106091 4.334196 5.072474 5.081263 30 C 3.982182 4.384111 3.832060 4.406651 4.702473 31 C 3.266576 3.082080 2.546941 3.133900 3.707955 32 H 3.122998 4.453789 5.119496 6.636146 7.564195 33 H 1.077247 2.824507 3.701137 4.708876 5.897313 34 H 4.702453 2.635686 1.919557 2.480674 3.010681 35 H 4.635086 2.753793 2.157521 1.089632 2.153933 36 H 7.919308 5.584686 5.822189 4.936930 5.688741 37 H 8.706253 6.488304 6.815136 6.306692 7.009524 38 H 10.310792 8.253306 8.534861 8.253694 8.805588 39 H 9.002522 7.132179 6.871168 7.025580 7.144472 40 H 7.110900 4.981089 4.553580 4.566514 4.737015 41 H 4.528548 3.894212 2.722211 3.780573 3.654794 42 H 5.437341 6.153091 5.413544 6.115785 6.037553 43 H 4.438188 5.042314 4.676272 5.095197 5.453680 44 H 2.639861 1.086321 2.183122 2.664018 4.134652 45 H 3.272772 1.087361 2.157213 2.846156 4.212742 46 H 6.182672 4.174695 2.771825 2.157773 1.088349 47 H 6.752663 4.686300 3.498573 2.163571 1.088366 48 H 5.818013 4.236221 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715997 6.598283 5.684438 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714121 3.015206 2.496380 3.708475 1.398864 22 C 5.964651 4.392499 3.763926 2.446766 2.417166 23 C 6.305765 5.195535 4.257385 1.427058 2.791404 24 C 5.521116 4.938253 3.753423 2.446632 2.417638 25 C 4.140473 3.761185 2.479055 3.709262 1.398247 26 C 3.835226 6.192049 5.723102 10.259293 6.735349 27 C 4.828304 7.188271 6.530940 10.535845 7.363989 28 C 6.071712 8.467168 7.875497 11.878827 8.740175 29 C 6.522821 8.911508 8.508114 12.900158 9.518454 30 C 5.828942 8.134684 7.910537 12.683250 9.047372 31 C 4.499866 6.781643 6.560177 11.427217 7.714892 32 H 7.058359 8.499360 7.730634 10.101955 8.036105 33 H 5.474570 7.183817 7.018301 11.441233 8.011361 34 H 2.471886 4.215843 3.205206 7.089146 3.804144 35 H 2.117586 4.259726 4.326703 9.774262 5.691184 36 H 3.478522 1.076104 2.207352 6.598696 2.934218 37 H 4.825319 2.718735 2.721930 4.570632 2.155747 38 H 6.851519 5.050511 4.634702 2.667381 3.396670 39 H 6.157499 5.875939 4.619400 2.667712 3.397195 40 H 3.756134 4.032374 2.676903 4.580454 2.144324 41 H 4.848318 7.103297 6.269616 9.803105 6.921681 42 H 7.580029 9.971270 9.580133 13.922533 10.586926 43 H 6.474262 8.684000 8.601407 13.555837 9.809052 44 H 3.044829 4.662683 4.599765 9.536052 5.744247 45 H 2.631279 3.929386 3.454796 7.854752 4.314305 46 H 2.745179 4.782773 4.140802 8.473218 5.014659 47 H 2.699150 4.526646 4.395812 9.381813 5.560743 48 H 3.427843 5.713703 5.375104 10.150661 6.475183 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421524 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015676 9.054214 9.000451 7.886268 6.675569 27 C 8.707196 9.619739 9.370681 8.140694 7.048272 28 C 10.084170 11.001243 10.734294 9.485973 8.414383 29 C 10.820554 11.834399 11.695285 10.506544 9.357648 30 C 10.279456 11.387149 11.408388 10.317627 9.086624 31 C 8.923401 10.050458 10.127071 9.085927 7.826822 32 H 8.961998 9.525624 9.241089 8.344332 7.703717 33 H 8.978480 10.028893 10.215417 9.381242 8.253469 34 H 5.150190 6.028438 5.845084 4.704526 3.519374 35 H 6.802330 8.064111 8.377914 7.511606 6.139755 36 H 2.910033 4.235250 5.267263 5.288776 4.294032 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862632 39 H 3.862949 3.399903 2.150928 1.080277 2.141474 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287241 9.088100 8.706869 7.420462 6.425485 42 H 11.895135 12.900327 12.735461 11.527313 10.398111 43 H 10.990085 12.147998 12.254040 11.213263 9.952420 44 H 6.707657 7.877591 8.207122 7.446372 6.198516 45 H 5.309635 6.355455 6.568328 5.797379 4.631551 46 H 6.363202 7.338812 7.212728 6.061522 4.841827 47 H 6.749458 7.894715 8.044375 7.084361 5.783812 48 H 7.780931 8.868504 8.852830 7.736649 6.467101 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398454 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140941 5.140097 5.716518 6.264096 6.259501 33 H 3.391222 4.303541 4.732803 4.444675 3.555390 34 H 3.181807 3.591485 4.973154 5.854939 5.614966 35 H 2.709453 3.938095 4.876511 4.949465 4.038497 36 H 7.235028 8.256942 9.529093 9.938333 9.113070 37 H 8.325905 9.154329 10.513642 11.135358 10.472036 38 H 10.034670 10.647025 12.029428 12.830504 12.335105 39 H 8.102661 8.174853 9.471865 10.586608 10.537723 40 H 5.847110 6.099538 7.447743 8.446295 8.271491 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898342 4.196982 5.175523 5.236266 4.262828 45 H 3.443815 4.433350 5.668927 6.124806 5.451844 46 H 3.360046 3.611985 4.716921 5.485408 5.324400 47 H 3.996065 4.611344 5.522890 5.913113 5.448200 48 H 2.664160 3.039035 3.795498 4.215040 3.950001 31 32 33 34 35 31 C 0.000000 32 H 5.720907 0.000000 33 H 2.930153 4.152623 0.000000 34 H 4.416303 5.385355 5.244203 0.000000 35 H 2.803853 7.005377 4.399696 3.489750 0.000000 36 H 7.763251 9.346561 8.018278 5.252160 5.199632 37 H 9.097921 9.409930 9.050668 5.697540 6.828508 38 H 10.983883 10.346198 10.833148 7.058328 8.936543 39 H 9.378733 8.349614 9.753920 4.965057 8.038298 40 H 7.068438 7.169775 7.725658 2.692917 5.585119 41 H 3.358287 5.065713 5.002554 3.154104 4.414043 42 H 3.376724 6.948049 5.218404 6.904251 5.946839 43 H 2.129348 6.938491 3.783362 6.532513 4.530009 44 H 2.971432 5.153166 2.542284 3.533471 2.451452 45 H 4.131067 4.681272 3.705982 2.394657 3.255365 46 H 4.353230 7.438347 6.390450 2.554062 3.054014 47 H 4.500980 8.580167 6.691437 3.838820 2.508830 48 H 3.199624 7.596598 5.773594 3.653536 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264138 0.000000 38 H 4.686515 2.449511 0.000000 39 H 6.303707 4.943407 4.291269 0.000000 40 H 4.768317 4.285667 4.942264 2.466165 0.000000 41 H 8.176550 8.845194 10.139089 7.350626 5.424777 42 H 10.993529 12.213377 13.901201 11.568680 9.467827 43 H 9.609603 11.098061 13.062257 11.487137 9.183544 44 H 5.522795 6.718528 8.684802 7.984343 5.778376 45 H 4.826119 5.501559 7.205782 6.319652 4.273403 46 H 5.800380 6.802817 8.359034 6.286912 3.970204 47 H 5.429798 6.937248 8.818644 7.498719 5.131856 48 H 6.718277 8.072714 9.857311 7.990368 5.624814 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656857 6.245733 4.714974 0.000000 45 H 4.478129 7.181691 6.118547 1.767179 0.000000 46 H 3.372018 6.437116 6.187963 4.651477 4.331316 47 H 4.720725 6.816601 6.074780 4.767087 4.906082 48 H 3.316143 5.104182 4.705442 4.427652 4.776662 46 47 48 46 H 0.000000 47 H 1.769716 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389279 0.0704097 0.0657385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5973568649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5575062487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000017 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1642 1370. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000050 0.000005483 0.000002073 2 9 0.000002817 0.000004128 0.000001914 3 9 -0.000002472 -0.000002246 -0.000001215 4 8 -0.000000987 -0.000001233 -0.000000622 5 7 0.000004539 -0.000001418 0.000000253 6 7 0.000004088 -0.000003410 -0.000000760 7 7 0.000007387 -0.000002825 -0.000000221 8 7 -0.000001458 0.000001117 0.000000371 9 7 -0.000003554 -0.000007246 -0.000003198 10 6 0.000005980 -0.000004391 -0.000000932 11 6 0.000006128 -0.000001155 0.000000545 12 6 0.000003102 0.000000661 0.000000591 13 6 0.000000168 0.000000899 0.000000293 14 6 -0.000001016 0.000003065 0.000000993 15 6 -0.000003823 0.000003269 0.000000725 16 6 -0.000000843 0.000003004 0.000001015 17 6 -0.000000133 0.000003734 0.000001381 18 6 -0.000001051 0.000001584 0.000000523 19 6 -0.000002984 -0.000005834 -0.000002439 20 6 -0.000001648 -0.000000265 -0.000000322 21 6 -0.000000843 -0.000000064 -0.000000310 22 6 -0.000001584 -0.000001797 -0.000000850 23 6 -0.000002688 -0.000003865 -0.000001792 24 6 -0.000003296 -0.000004079 -0.000002201 25 6 -0.000002995 -0.000002255 -0.000001253 26 6 0.000000037 0.000000924 0.000000385 27 6 -0.000001193 -0.000000755 -0.000000373 28 6 -0.000001330 -0.000000505 -0.000000484 29 6 -0.000000037 0.000001089 0.000000454 30 6 0.000001394 0.000002632 0.000001292 31 6 0.000001527 0.000002514 0.000001056 32 1 0.000006276 -0.000006380 -0.000001590 33 1 0.000006505 0.000000923 0.000001141 34 1 -0.000001285 -0.000001177 -0.000000584 35 1 -0.000000106 0.000004530 0.000001713 36 1 0.000000080 0.000004584 0.000001711 37 1 0.000000123 0.000001408 0.000000553 38 1 -0.000000809 -0.000001742 -0.000000751 39 1 -0.000004243 -0.000005675 -0.000002695 40 1 -0.000003372 -0.000002461 -0.000001340 41 1 -0.000002103 -0.000002144 -0.000001070 42 1 -0.000000088 0.000001103 0.000000433 43 1 0.000002389 0.000004042 0.000001842 44 1 0.000003944 0.000002245 0.000001389 45 1 0.000002967 0.000000040 0.000000367 46 1 -0.000004798 0.000001711 0.000000019 47 1 -0.000004752 0.000004842 0.000001206 48 1 -0.000004009 0.000003393 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007387 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000058 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= -4.05D-11 DEPred=-9.21D-12 R= 4.39D+00 Trust test= 4.39D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.90378246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 0.00000 0.00000 2.56224 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R7 2.54859 -0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 -0.00000 0.00000 -0.00000 -0.00000 2.72559 R10 2.49238 0.00000 0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 0.00000 0.00000 2.56238 R12 2.49166 0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 0.00000 0.00000 2.45944 R14 2.60091 -0.00000 0.00000 -0.00000 -0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 -0.00000 0.00000 -0.00000 -0.00000 2.03603 R17 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R18 2.92499 0.00000 0.00000 -0.00000 -0.00000 2.92499 R19 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R20 2.05481 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R21 2.94846 -0.00000 0.00000 0.00000 0.00000 2.94846 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83388 0.00000 0.00000 -0.00000 -0.00000 2.83388 R25 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 R26 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R27 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58396 -0.00000 0.00000 -0.00000 -0.00000 2.58396 R30 2.03354 -0.00000 0.00000 0.00000 0.00000 2.03354 R31 2.77043 -0.00000 0.00000 -0.00000 -0.00000 2.77043 R32 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 R33 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 0.00000 0.00000 0.00000 0.00000 2.60988 R36 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R37 2.64316 0.00000 0.00000 0.00000 0.00000 2.64317 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R40 2.61223 0.00000 0.00000 -0.00000 -0.00000 2.61223 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R43 2.62873 0.00000 0.00000 0.00000 0.00000 2.62873 R44 2.62669 -0.00000 0.00000 -0.00000 -0.00000 2.62669 R45 2.61243 0.00000 0.00000 0.00000 0.00000 2.61243 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 -0.00000 0.00000 -0.00000 -0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 A3 1.91576 -0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A5 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78528 -0.00000 0.00000 -0.00000 -0.00000 1.78528 A8 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A9 2.01162 -0.00000 0.00000 -0.00000 -0.00000 2.01162 A10 2.12119 0.00000 0.00000 -0.00000 -0.00000 2.12119 A11 2.15034 -0.00000 0.00000 0.00000 0.00000 2.15034 A12 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A13 2.13889 0.00000 0.00000 -0.00000 -0.00000 2.13889 A14 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 A15 1.97149 0.00000 0.00000 -0.00000 -0.00000 1.97148 A16 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A17 1.88541 -0.00000 0.00000 -0.00000 -0.00000 1.88541 A18 1.93254 -0.00000 0.00000 0.00000 0.00000 1.93254 A19 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A20 1.89853 0.00000 0.00000 0.00000 0.00000 1.89853 A21 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91379 A22 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86726 -0.00000 0.00000 -0.00000 -0.00000 1.86726 A24 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A25 1.93951 -0.00000 0.00000 0.00000 0.00000 1.93951 A26 1.91467 0.00000 0.00000 -0.00000 -0.00000 1.91467 A27 1.94178 0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 -0.00000 0.00000 -0.00000 -0.00000 1.91661 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A31 1.91171 -0.00000 0.00000 0.00000 0.00000 1.91171 A32 1.89724 0.00000 0.00000 0.00000 0.00000 1.89724 A33 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A34 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92630 A35 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A36 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A37 1.89708 -0.00000 0.00000 -0.00000 -0.00000 1.89708 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98582 -0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 0.00000 0.00000 0.00000 0.00000 2.15074 A41 2.14660 -0.00000 0.00000 -0.00000 -0.00000 2.14659 A42 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98931 -0.00000 0.00000 0.00000 0.00000 1.98931 A46 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A47 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A50 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A51 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A52 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A53 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A54 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A55 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A56 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A57 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A58 2.09508 0.00000 0.00000 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2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 -0.00000 0.00000 0.00000 0.00000 2.07389 A82 2.05761 -0.00000 0.00000 -0.00000 -0.00000 2.05761 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D2 3.13298 0.00000 0.00000 0.00001 0.00001 3.13299 D3 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D4 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D5 1.24162 -0.00000 0.00000 0.00002 0.00002 1.24165 D6 -0.85336 0.00000 0.00000 0.00002 0.00002 -0.85334 D7 -2.93646 0.00000 0.00000 0.00002 0.00002 -2.93643 D8 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D9 3.07613 0.00000 0.00000 0.00000 0.00000 3.07613 D10 -0.00819 0.00000 0.00000 -0.00000 -0.00000 -0.00819 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.599614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902424 8.102918 6.706440 2 9 0 -1.699302 11.030172 3.033286 3 9 0 2.320463 9.171563 -0.074966 4 8 0 1.177590 8.315640 4.491165 5 7 0 1.079806 11.286310 4.981170 6 7 0 2.364957 11.070327 5.328457 7 7 0 2.159981 13.023994 4.212448 8 7 0 -0.480229 7.326214 6.511737 9 7 0 3.576360 4.014533 12.029145 10 6 0 2.968568 12.139635 4.847039 11 6 0 0.978606 12.447409 4.314570 12 6 0 0.046853 10.313667 5.240522 13 6 0 0.063542 9.133621 4.239019 14 6 0 -1.257822 8.318815 4.395546 15 6 0 -1.261691 7.089058 3.486868 16 6 0 -1.427501 7.895027 5.824004 17 6 0 -2.170424 7.374886 8.072049 18 6 0 -0.877050 7.027944 7.795434 19 6 0 2.820366 4.524901 11.313490 20 6 0 0.069211 6.385528 8.712600 21 6 0 -0.208745 6.272187 10.078877 22 6 0 0.686853 5.661166 10.934425 23 6 0 1.889665 5.153198 10.432845 24 6 0 2.180724 5.263747 9.070507 25 6 0 1.275224 5.874506 8.223227 26 6 0 0.192235 9.629931 2.811445 27 6 0 1.221032 9.172613 1.994443 28 6 0 1.316990 9.629082 0.693070 29 6 0 0.422672 10.534014 0.153046 30 6 0 -0.605862 11.000321 0.959992 31 6 0 -0.699062 10.542204 2.258806 32 1 0 4.029034 12.289146 4.964926 33 1 0 0.039489 12.822836 3.943660 34 1 0 0.993770 7.855497 5.327954 35 1 0 -2.085067 8.974356 4.124937 36 1 0 -2.727293 7.232145 8.981731 37 1 0 -1.126426 6.675149 10.482858 38 1 0 0.465453 5.580181 11.988539 39 1 0 3.109614 4.870248 8.684087 40 1 0 1.494025 5.954900 7.169037 41 1 0 1.937985 8.466365 2.381154 42 1 0 0.532962 10.865605 -0.868459 43 1 0 -1.330848 11.713207 0.596363 44 1 0 -0.907628 10.831403 5.208757 45 1 0 0.198717 9.920715 6.242958 46 1 0 -0.410882 6.452193 3.721454 47 1 0 -2.176906 6.517070 3.627406 48 1 0 -1.196947 7.386866 2.441886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848544 0.000000 3 F 8.626008 5.410560 0.000000 4 O 4.647494 4.215519 4.784174 0.000000 5 N 5.382258 3.403425 5.619243 3.012398 0.000000 6 N 6.200779 4.667722 5.727501 3.114354 1.348655 7 N 7.487652 4.501091 5.766185 4.817818 2.185693 8 N 2.551119 5.225425 7.391471 2.794644 4.523130 9 N 9.328489 12.568901 13.216722 9.004153 10.430027 10 C 7.363491 5.129290 5.784084 4.237592 2.076915 11 C 6.297463 3.289596 5.639128 4.140325 1.342665 12 C 3.966681 2.904191 5.893056 2.414997 1.442321 13 C 3.993428 2.856276 4.868840 1.404911 2.493522 14 C 2.844566 3.066286 5.789368 2.437290 3.822759 15 C 3.753073 3.991192 5.464002 2.909159 5.033137 16 C 1.731274 4.206081 7.104549 2.956327 4.300902 17 C 1.711941 6.242772 9.474702 4.991688 5.951199 18 C 2.538429 6.274710 8.761415 4.098524 5.466539 19 C 8.171747 11.458958 12.310090 7.975747 9.425735 20 C 3.975516 7.546852 9.489544 4.772248 6.241998 21 C 4.688370 8.631369 10.858352 6.109022 7.265563 22 C 6.059779 9.846216 11.670402 6.985890 8.199872 23 C 6.749153 10.108066 11.258195 6.768431 8.245708 24 C 6.283955 9.206209 9.946368 5.593809 7.362470 25 C 4.971841 7.897100 8.990168 4.460600 6.311635 26 C 5.203813 2.363852 3.615359 2.349413 2.870380 27 C 6.352169 3.613594 2.343332 2.640059 3.661720 28 C 7.502882 4.066654 1.343935 4.021204 4.603309 29 C 7.740379 3.611749 2.347312 4.930554 4.930371 30 C 6.833067 2.344152 3.602620 4.780941 4.369570 31 C 5.530494 1.355880 4.054957 3.669173 3.336065 32 H 8.282661 6.174956 6.167580 4.913647 3.115106 33 H 6.210107 2.658161 5.889312 4.680796 2.125935 34 H 4.140261 4.753598 5.716965 0.972490 3.449368 35 H 2.844580 2.359426 6.089891 3.348576 4.011818 36 H 2.442513 7.132025 10.548220 6.048740 6.850895 37 H 4.410672 8.648152 11.383355 6.625714 7.509916 38 H 6.753323 10.704444 12.722706 8.012521 9.057625 39 H 7.106746 9.643749 9.790050 5.760559 7.680987 40 H 4.914951 7.284240 7.969034 3.583884 5.777739 41 H 6.501519 4.497581 2.583819 2.247903 3.930476 42 H 8.764326 4.498188 2.587387 5.970213 5.890178 43 H 7.268912 2.557516 4.499190 5.745015 5.021954 44 H 3.696876 2.323560 6.410411 3.345464 2.051495 45 H 3.624400 3.890420 6.706654 2.569676 2.057493 46 H 4.224075 4.805361 5.409993 2.566737 5.213226 47 H 3.538607 4.577027 6.401580 3.903022 5.931652 48 H 4.648419 3.725022 4.678874 3.271176 5.180466 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849084 6.687461 0.000000 9 N 9.805659 12.011547 7.606900 0.000000 10 C 1.318912 1.355953 6.150971 10.861369 0.000000 11 C 2.201429 1.318532 5.760415 11.720768 2.082834 12 C 2.440057 3.587216 3.289176 9.910697 3.467767 13 C 3.199097 4.419363 2.954260 9.961477 4.224333 14 C 4.643886 5.818386 2.463366 10.008396 5.715320 15 C 5.691619 6.888960 3.133170 10.287368 6.727071 16 C 4.970999 6.463237 1.301480 8.865700 6.188423 17 C 6.461677 8.096996 2.300805 7.744424 7.714452 18 C 5.739116 7.616690 1.376340 6.843815 7.043522 19 C 8.880913 11.094840 6.465146 1.159381 9.991052 20 C 6.218539 8.288059 2.455723 5.377841 7.513893 21 C 7.225828 9.252716 3.729499 4.819498 8.479056 22 C 7.968811 10.078011 4.867714 3.501294 9.177857 23 C 7.828992 10.035728 5.070847 2.586440 9.009749 24 C 6.910373 9.155468 4.228681 3.501696 8.107787 25 C 6.046798 8.245260 2.849257 4.820761 7.315593 26 C 3.623647 4.165873 4.410383 11.311542 4.260315 27 C 4.003190 4.542500 5.168116 11.525997 4.471510 28 C 4.966108 4.962064 6.510766 12.850467 5.126992 29 C 5.553826 5.069220 7.179009 13.910109 5.576126 30 C 5.283385 4.724787 6.658583 13.741120 5.402196 31 C 4.369197 4.260296 5.336468 12.503969 4.764687 32 H 2.094474 2.144663 6.881625 10.889321 1.077422 33 H 3.224400 2.146905 6.089169 12.468790 3.140440 34 H 3.495038 5.414588 1.963200 8.144246 4.741829 35 H 5.064017 5.867508 3.314920 10.914582 6.006634 36 H 7.349087 8.954163 3.340512 7.705569 8.580325 37 H 7.620709 9.509277 4.075691 5.620149 8.853928 38 H 8.837789 10.897218 5.825660 3.482907 10.014642 39 H 7.089129 9.347776 4.861877 3.484180 8.221120 40 H 5.505802 7.691359 2.492032 5.632211 6.768818 41 H 3.955948 4.916798 4.920307 10.751131 4.542643 42 H 6.465284 5.755124 8.247493 14.918032 6.342102 43 H 6.038624 5.194239 7.413563 14.630747 6.060946 44 H 3.283478 3.900040 3.763878 10.634545 4.106971 45 H 2.617349 4.195219 2.695301 8.931484 3.813695 46 H 5.622714 7.073824 2.924791 9.531948 6.710785 47 H 6.652387 7.841615 3.442788 10.485799 7.718591 48 H 5.881101 6.795665 4.132923 11.228207 6.762033 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438640 1.547835 0.000000 14 C 4.696111 2.528951 1.560260 0.000000 15 C 5.866510 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892056 2.503897 1.499627 2.477757 17 C 7.054469 4.644383 4.772407 3.903911 4.683095 18 C 6.703020 4.263467 4.238712 3.656580 4.326133 19 C 10.730475 8.836466 8.881921 8.881630 9.192067 20 C 7.544274 5.242720 5.250236 4.912797 5.438247 21 C 8.530557 6.309404 6.508908 6.131028 6.725366 22 C 9.484762 7.380780 7.568020 7.321326 7.829547 23 C 9.563935 7.548949 7.585643 7.508448 7.869256 24 C 8.698794 6.687592 6.542298 6.558376 6.808744 25 C 7.653015 5.487401 5.288092 5.200203 5.508554 26 C 3.288761 2.527656 1.516856 2.516161 3.004352 27 C 4.020702 3.635619 2.525752 3.555135 3.568256 28 C 4.601383 4.770872 3.793463 4.696252 4.572376 29 C 4.613938 5.106095 4.334196 5.072472 5.081257 30 C 3.982185 4.384115 3.832061 4.406649 4.702467 31 C 3.266579 3.082084 2.546941 3.133899 3.707951 32 H 3.122998 4.453789 5.119512 6.636156 7.564214 33 H 1.077247 2.824506 3.701097 4.708866 5.897282 34 H 4.702428 2.635696 1.919559 2.480668 3.010669 35 H 4.635100 2.753791 2.157521 1.089632 2.153934 36 H 7.919285 5.584650 5.822172 4.936932 5.688759 37 H 8.706201 6.488258 6.815103 6.306685 7.009528 38 H 10.310769 8.253294 8.534842 8.253687 8.805575 39 H 9.002624 7.132283 6.871211 7.025575 7.144404 40 H 7.110999 4.981197 4.553631 4.566509 4.736945 41 H 4.528489 3.894212 2.722211 3.780572 3.654792 42 H 5.437324 6.153096 5.413544 6.115783 6.037546 43 H 4.438208 5.042319 4.676273 5.095196 5.453674 44 H 2.639873 1.086321 2.183123 2.664028 4.134659 45 H 3.272780 1.087361 2.157212 2.846142 4.212732 46 H 6.182644 4.174694 2.771824 2.157773 1.088349 47 H 6.752657 4.686298 3.498573 2.163571 1.088366 48 H 5.817995 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715995 6.598283 5.684437 0.000000 20 C 3.586464 2.530830 1.466050 4.218461 0.000000 21 C 4.714119 3.015210 2.496379 3.708476 1.398863 22 C 5.964649 4.392502 3.763926 2.446766 2.417166 23 C 6.305762 5.195535 4.257384 1.427059 2.791403 24 C 5.521114 4.938250 3.753422 2.446632 2.417638 25 C 4.140471 3.761181 2.479054 3.709262 1.398247 26 C 3.835224 6.192038 5.723098 10.259297 6.735349 27 C 4.828301 7.188261 6.530930 10.535831 7.363978 28 C 6.071709 8.467159 7.875487 11.878809 8.740163 29 C 6.522818 8.911501 8.508109 12.900151 9.518448 30 C 5.828941 8.134678 7.910537 12.683258 9.047374 31 C 4.499867 6.781637 6.560179 11.427231 7.714898 32 H 7.058333 8.499261 7.730568 10.101913 8.036041 33 H 5.474582 7.183834 7.018332 11.441302 8.011405 34 H 2.471877 4.215823 3.205194 7.089144 3.804135 35 H 2.117587 4.259728 4.326706 9.774264 5.691187 36 H 3.478522 1.076104 2.207351 6.598696 2.934217 37 H 4.825315 2.718743 2.721929 4.570633 2.155746 38 H 6.851517 5.050516 4.634702 2.667381 3.396670 39 H 6.157498 5.875935 4.619399 2.667712 3.397195 40 H 3.756131 4.032367 2.676900 4.580455 2.144323 41 H 4.848313 7.103284 6.269602 9.803080 6.921663 42 H 7.580027 9.971264 9.580127 13.922523 10.586919 43 H 6.474262 8.683997 8.601410 13.555852 9.809059 44 H 3.044848 4.662682 4.599797 9.536124 5.744296 45 H 2.631258 3.929332 3.454791 7.854817 4.314331 46 H 2.745178 4.782785 4.140787 8.473160 5.014626 47 H 2.699151 4.526670 4.395802 9.381756 5.560714 48 H 3.427843 5.713715 5.375095 10.150617 6.475160 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782683 2.421525 1.397463 0.000000 25 C 2.409098 2.782497 2.404212 1.382331 0.000000 26 C 8.015660 9.054201 9.000453 7.886286 6.675587 27 C 8.707170 9.619714 9.370667 8.140695 7.048276 28 C 10.084145 11.001217 10.734277 9.485970 8.414383 29 C 10.820536 11.834382 11.695279 10.506549 9.357654 30 C 10.279447 11.387143 11.408395 10.317645 9.086641 31 C 8.923394 10.050455 10.127083 9.085952 7.826846 32 H 8.961867 9.525503 9.241039 8.344356 7.703739 33 H 8.978502 10.028928 10.215480 9.381325 8.253546 34 H 5.150163 6.028417 5.845080 4.704543 3.519396 35 H 6.802331 8.064113 8.377915 7.511608 6.139757 36 H 2.910040 4.235255 5.267263 5.288771 4.294026 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862950 3.399904 2.150928 1.080277 2.141475 40 H 3.386336 3.862118 3.384037 2.136548 1.079655 41 H 8.287208 9.088065 8.706845 7.420453 6.425481 42 H 11.895117 12.900309 12.735452 11.527315 10.398115 43 H 10.990081 12.147998 12.254053 11.213286 9.952441 44 H 6.707679 7.877626 8.207189 7.446463 6.198604 45 H 5.309619 6.355462 6.568385 5.797476 4.631645 46 H 6.363183 7.338781 7.212675 6.061452 4.841760 47 H 6.749452 7.894695 8.044324 7.084285 5.783741 48 H 7.780918 8.868482 8.852790 7.736596 6.467053 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.141005 5.140177 5.716631 6.264226 6.259619 33 H 3.391148 4.303442 4.732696 4.444580 3.555322 34 H 3.181806 3.591481 4.973150 5.854937 5.614966 35 H 2.709454 3.938096 4.876512 4.949465 4.038497 36 H 7.235016 8.256930 9.529084 9.938326 9.113064 37 H 8.325874 9.154293 10.513607 11.135330 10.472014 38 H 10.034649 10.646991 12.029394 12.830480 12.335092 39 H 8.102691 8.174865 9.471871 10.586622 10.537752 40 H 5.847146 6.099559 7.447757 8.446314 8.271520 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898334 4.196974 5.175512 5.236254 4.262816 45 H 3.443818 4.433358 5.668936 6.124813 5.451847 46 H 3.360042 3.611980 4.716913 5.485400 5.324393 47 H 3.996064 4.611341 5.522885 5.913107 5.448195 48 H 2.664158 3.039033 3.795493 4.215032 3.949993 31 32 33 34 35 31 C 0.000000 32 H 5.720994 0.000000 33 H 2.930098 4.152623 0.000000 34 H 4.416304 5.385337 5.244175 0.000000 35 H 2.803854 7.005401 4.399704 3.489747 0.000000 36 H 7.763242 9.346440 8.018296 5.252139 5.199636 37 H 9.097900 9.409745 9.050664 5.697498 6.828507 38 H 10.983873 10.346036 10.833170 7.058298 8.936544 39 H 9.378770 8.349702 9.754023 4.965092 8.038300 40 H 7.068475 7.169870 7.725754 2.692974 5.585120 41 H 3.358286 5.065769 5.002455 3.154098 4.414044 42 H 3.376723 6.948192 5.218310 6.904248 5.946840 43 H 2.129347 6.938615 3.783318 6.532513 4.530009 44 H 2.971421 5.153164 2.542303 3.533488 2.451459 45 H 4.131068 4.681255 3.705999 2.394675 3.255347 46 H 4.353226 7.438353 6.390407 2.554047 3.054014 47 H 4.500977 8.580181 6.691421 3.838806 2.508830 48 H 3.199619 7.596641 5.773549 3.653525 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264156 0.000000 38 H 4.686524 2.449513 0.000000 39 H 6.303700 4.943408 4.291270 0.000000 40 H 4.768306 4.285666 4.942265 2.466166 0.000000 41 H 8.176536 8.845150 10.139047 7.350629 5.424793 42 H 10.993523 12.213349 13.901176 11.568690 9.467841 43 H 9.609598 11.098045 13.062250 11.487170 9.183575 44 H 5.522787 6.718516 8.684822 7.984455 5.778487 45 H 4.826057 5.501496 7.205767 6.319782 4.273539 46 H 5.800397 6.802815 8.359012 6.286826 3.970114 47 H 5.429830 6.937270 8.818637 7.498622 5.131756 48 H 6.718294 8.072716 9.857296 7.990302 5.624750 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656850 6.245721 4.714962 0.000000 45 H 4.478138 7.181699 6.118548 1.767180 0.000000 46 H 3.372013 6.437108 6.187956 4.651484 4.331310 47 H 4.720723 6.816594 6.074774 4.767096 4.906068 48 H 3.316143 5.104174 4.705434 4.427653 4.776654 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389274 0.0704096 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5970201717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5571695677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000023 0.000024 -0.000026 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3439. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3366 1947. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 1381. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 5 cycles NFock= 5 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 0.000000102 0.000005416 0.000002038 2 9 0.000002815 0.000004177 0.000001875 3 9 -0.000002487 -0.000002230 -0.000001217 4 8 -0.000001093 -0.000001265 -0.000000653 5 7 0.000004881 -0.000001057 -0.000000164 6 7 0.000004438 -0.000003536 -0.000000640 7 7 0.000006987 -0.000002949 -0.000000200 8 7 -0.000001467 0.000001314 0.000000189 9 7 -0.000003594 -0.000007220 -0.000003182 10 6 0.000006008 -0.000004671 -0.000000931 11 6 0.000005908 -0.000000698 0.000000755 12 6 0.000002922 0.000000428 0.000000575 13 6 0.000000347 0.000000652 0.000000264 14 6 -0.000001166 0.000003035 0.000001070 15 6 -0.000003814 0.000003297 0.000000752 16 6 -0.000000713 0.000002932 0.000000998 17 6 -0.000000404 0.000003753 0.000001359 18 6 -0.000001065 0.000001641 0.000000480 19 6 -0.000003267 -0.000005606 -0.000002790 20 6 -0.000001559 -0.000000306 -0.000000347 21 6 -0.000000880 -0.000000156 -0.000000058 22 6 -0.000001186 -0.000001996 -0.000000972 23 6 -0.000002630 -0.000003906 -0.000001810 24 6 -0.000003324 -0.000004117 -0.000001725 25 6 -0.000002740 -0.000002322 -0.000001215 26 6 0.000000225 0.000000901 0.000000356 27 6 -0.000001152 -0.000000743 -0.000000450 28 6 -0.000001263 -0.000000672 -0.000000183 29 6 0.000000044 0.000001095 0.000000302 30 6 0.000001375 0.000002726 0.000001149 31 6 0.000001365 0.000002552 0.000001308 32 1 0.000006309 -0.000006371 -0.000001612 33 1 0.000006577 0.000000833 0.000001213 34 1 -0.000001223 -0.000001124 -0.000000566 35 1 -0.000000130 0.000004567 0.000001733 36 1 0.000000048 0.000004590 0.000001755 37 1 0.000000047 0.000001393 0.000000554 38 1 -0.000000858 -0.000001745 -0.000000799 39 1 -0.000004326 -0.000005593 -0.000002700 40 1 -0.000003370 -0.000002419 -0.000001389 41 1 -0.000002172 -0.000002095 -0.000001127 42 1 -0.000000107 0.000001131 0.000000404 43 1 0.000002364 0.000004074 0.000001845 44 1 0.000003840 0.000002228 0.000001327 45 1 0.000002983 0.000000119 0.000000465 46 1 -0.000004812 0.000001715 0.000000016 47 1 -0.000004755 0.000004825 0.000001189 48 1 -0.000004027 0.000003403 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007220 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000063 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= 6.32D-11 DEPred=-4.60D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-7.56572845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48686 0.51314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 -0.00000 0.00000 -0.00000 3.23510 R3 2.56224 -0.00000 -0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 0.00000 -0.00000 0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 -0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 -0.00000 0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 -0.00000 0.00000 0.00000 2.49166 R13 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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=-3.792255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902435 8.102889 6.706428 2 9 0 -1.699285 11.030185 3.033305 3 9 0 2.320449 9.171563 -0.074978 4 8 0 1.177587 8.315616 4.491152 5 7 0 1.079823 11.286295 4.981163 6 7 0 2.364985 11.070299 5.328403 7 7 0 2.159980 13.023993 4.212448 8 7 0 -0.480229 7.326216 6.511738 9 7 0 3.576362 4.014574 12.029170 10 6 0 2.968584 12.139615 4.846990 11 6 0 0.978606 12.447411 4.314596 12 6 0 0.046873 10.313651 5.240526 13 6 0 0.063546 9.133610 4.239017 14 6 0 -1.257824 8.318815 4.395545 15 6 0 -1.261708 7.089063 3.486861 16 6 0 -1.427503 7.895022 5.824002 17 6 0 -2.170437 7.374859 8.072038 18 6 0 -0.877055 7.027934 7.795432 19 6 0 2.820368 4.524932 11.313509 20 6 0 0.069207 6.385527 8.712602 21 6 0 -0.208767 6.272160 10.078873 22 6 0 0.686833 5.661149 10.934427 23 6 0 1.889665 5.153218 10.432859 24 6 0 2.180742 5.263793 9.070526 25 6 0 1.275240 5.874542 8.223241 26 6 0 0.192237 9.629928 2.811445 27 6 0 1.221026 9.172607 1.994436 28 6 0 1.316983 9.629085 0.693066 29 6 0 0.422671 10.534030 0.153052 30 6 0 -0.605855 11.000341 0.960006 31 6 0 -0.699053 10.542214 2.258818 32 1 0 4.029054 12.289118 4.964845 33 1 0 0.039478 12.822852 3.943726 34 1 0 0.993770 7.855478 5.327944 35 1 0 -2.085065 8.974365 4.124943 36 1 0 -2.727310 7.232108 8.981716 37 1 0 -1.126465 6.675092 10.482846 38 1 0 0.465418 5.580143 11.988536 39 1 0 3.109648 4.870323 8.684115 40 1 0 1.494056 5.954955 7.169055 41 1 0 1.937974 8.466349 2.381138 42 1 0 0.532960 10.865628 -0.868451 43 1 0 -1.330835 11.713236 0.596387 44 1 0 -0.907607 10.831388 5.208777 45 1 0 0.198751 9.920694 6.242959 46 1 0 -0.410905 6.452188 3.721440 47 1 0 -2.176928 6.517082 3.627400 48 1 0 -1.196966 7.386876 2.441880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848552 0.000000 3 F 8.626010 5.410560 0.000000 4 O 4.647503 4.215518 4.784174 0.000000 5 N 5.382285 3.403408 5.619236 3.012408 0.000000 6 N 6.200821 4.667695 5.727452 3.114351 1.348655 7 N 7.487672 4.501064 5.766194 4.817840 2.185693 8 N 2.551119 5.225417 7.391477 2.794644 4.523124 9 N 9.328490 12.568884 13.216741 9.004155 10.430006 10 C 7.363527 5.129259 5.784045 4.237601 2.076915 11 C 6.297476 3.289580 5.639156 4.140350 1.342665 12 C 3.966705 2.904189 5.893055 2.414999 1.442322 13 C 3.993438 2.856276 4.868840 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437289 3.822758 15 C 3.753057 3.991194 5.464005 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300906 17 C 1.711941 6.242774 9.474707 4.991697 5.951221 18 C 2.538429 6.274705 8.761422 4.098530 5.466545 19 C 8.171747 11.458942 12.310107 7.975749 9.425716 20 C 3.975516 7.546842 9.489555 4.772253 6.241996 21 C 4.688369 8.631366 10.858369 6.109036 7.265581 22 C 6.059778 9.846209 11.670420 6.985902 8.199882 23 C 6.749153 10.108051 11.258210 6.768434 8.245694 24 C 6.283957 9.206189 9.946378 5.593801 7.362434 25 C 4.971843 7.897081 8.990175 4.460591 6.311603 26 C 5.203819 2.363852 3.615359 2.349413 2.870372 27 C 6.352173 3.613594 2.343332 2.640059 3.661715 28 C 7.502885 4.066654 1.343935 4.021204 4.603300 29 C 7.740382 3.611749 2.347312 4.930554 4.930356 30 C 6.833071 2.344152 3.602620 4.780941 4.369552 31 C 5.530500 1.355880 4.054957 3.669173 3.336049 32 H 8.282703 6.174920 6.167520 4.913652 3.115106 33 H 6.210106 2.658160 5.889373 4.680827 2.125935 34 H 4.140271 4.753597 5.716968 0.972490 3.449372 35 H 2.844579 2.359426 6.089891 3.348575 4.011814 36 H 2.442512 7.132028 10.548226 6.048750 6.850921 37 H 4.410669 8.648157 11.383375 6.625736 7.509954 38 H 6.753321 10.704441 12.722728 8.012538 9.057645 39 H 7.106748 9.643723 9.790057 5.760542 7.680934 40 H 4.914954 7.284217 7.969034 3.583858 5.777685 41 H 6.501523 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890162 43 H 7.268916 2.557516 4.499190 5.745015 5.021934 44 H 3.696890 2.323565 6.410416 3.345464 2.051494 45 H 3.624441 3.890423 6.706648 2.569674 2.057494 46 H 4.224061 4.805362 5.409998 2.566734 5.213230 47 H 3.538582 4.577028 6.401583 3.903020 5.931652 48 H 4.648405 3.725024 4.678877 3.271173 5.180463 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687458 0.000000 9 N 9.805660 12.011532 7.606902 0.000000 10 C 1.318912 1.355953 6.150976 10.861372 0.000000 11 C 2.201429 1.318532 5.760406 11.720740 2.082834 12 C 2.440057 3.587216 3.289161 9.910668 3.467768 13 C 3.199085 4.419369 2.954256 9.961471 4.224328 14 C 4.643881 5.818385 2.463368 10.008401 5.715317 15 C 5.691609 6.888963 3.133183 10.287393 6.727065 16 C 4.971012 6.463241 1.301480 8.865701 6.188433 17 C 6.461722 8.097015 2.300805 7.744424 7.714491 18 C 5.739143 7.616697 1.376340 6.843815 7.043546 19 C 8.880917 11.094828 6.465147 1.159381 9.991057 20 C 6.218560 8.288061 2.455723 5.377841 7.513912 21 C 7.225877 9.252738 3.729501 4.819498 8.479104 22 C 7.968852 10.078027 4.867716 3.501293 9.177897 23 C 7.829000 10.035720 5.070848 2.586439 9.009758 24 C 6.910350 9.155438 4.228681 3.501697 8.107767 25 C 6.046777 8.245233 2.849258 4.820761 7.315574 26 C 3.623614 4.165873 4.410382 11.311541 4.260290 27 C 4.003150 4.542508 5.168119 11.526005 4.471483 28 C 4.966060 4.962065 6.510769 12.850477 5.126951 29 C 5.553776 5.069206 7.179010 13.910113 5.576076 30 C 5.283339 4.724763 6.658581 13.741116 5.402148 31 C 4.369159 4.260278 5.336465 12.503961 4.764650 32 H 2.094474 2.144663 6.881636 10.889339 1.077422 33 H 3.224400 2.146904 6.089153 12.468749 3.140440 34 H 3.495039 5.414602 1.963202 8.144247 4.741839 35 H 5.064010 5.867499 3.314919 10.914582 6.006624 36 H 7.349141 8.954187 3.340512 7.705569 8.580373 37 H 7.620784 9.509319 4.075694 5.620148 8.854000 38 H 8.837847 10.897246 5.825662 3.482906 10.014699 39 H 7.089078 9.347727 4.861877 3.484181 8.221072 40 H 5.505747 7.691311 2.492032 5.632210 6.768769 41 H 3.955915 4.916818 4.920312 10.751146 4.542628 42 H 6.465230 5.755108 8.247495 14.918038 6.342048 43 H 6.038579 5.194206 7.413560 14.630739 6.060894 44 H 3.283481 3.900036 3.763853 10.634505 4.106971 45 H 2.617360 4.195219 2.695287 8.931447 3.813701 46 H 5.622707 7.073836 2.924807 9.531980 6.710785 47 H 6.652380 7.841616 3.442804 10.485831 7.718586 48 H 5.881081 6.795666 4.132933 11.228233 6.762018 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438652 1.547836 0.000000 14 C 4.696113 2.528952 1.560260 0.000000 15 C 5.866519 3.896882 2.549943 1.529056 0.000000 16 C 5.365810 2.892057 2.503898 1.499627 2.477757 17 C 7.054476 4.644397 4.772414 3.903911 4.683088 18 C 6.703016 4.263463 4.238713 3.656581 4.326138 19 C 10.730450 8.836439 8.881915 8.881634 9.192090 20 C 7.544263 5.242706 5.250234 4.912800 5.438260 21 C 8.530562 6.309406 6.508915 6.131031 6.725373 22 C 9.484759 7.380774 7.568024 7.321329 7.829558 23 C 9.563913 7.548925 7.585639 7.508452 7.869277 24 C 8.698757 6.687552 6.542284 6.558380 6.808773 25 C 7.652980 5.487364 5.288078 5.200206 5.508581 26 C 3.288776 2.527655 1.516856 2.516161 3.004353 27 C 4.020727 3.635618 2.525752 3.555135 3.568257 28 C 4.601406 4.770870 3.793463 4.696253 4.572379 29 C 4.613950 5.106093 4.334196 5.072474 5.081261 30 C 3.982185 4.384113 3.832061 4.406650 4.702471 31 C 3.266579 3.082082 2.546941 3.133900 3.707954 32 H 3.122998 4.453789 5.119504 6.636151 7.564204 33 H 1.077247 2.824506 3.701119 4.708872 5.897299 34 H 4.702441 2.635691 1.919558 2.480671 3.010675 35 H 4.635094 2.753792 2.157522 1.089632 2.153933 36 H 7.919294 5.584667 5.822181 4.936931 5.688750 37 H 8.706222 6.488278 6.815119 6.306688 7.009527 38 H 10.310776 8.253297 8.534851 8.253690 8.805582 39 H 9.002572 7.132230 6.871190 7.025578 7.144439 40 H 7.110950 4.981143 4.553606 4.566513 4.736981 41 H 4.528521 3.894212 2.722211 3.780573 3.654793 42 H 5.437335 6.153093 5.413544 6.115784 6.037551 43 H 4.438199 5.042316 4.676273 5.095197 5.453678 44 H 2.639866 1.086321 2.183122 2.664023 4.134656 45 H 3.272776 1.087361 2.157213 2.846149 4.212737 46 H 6.182659 4.174694 2.771824 2.157773 1.088349 47 H 6.752661 4.686299 3.498573 2.163571 1.088366 48 H 5.818006 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598283 5.684437 0.000000 20 C 3.586465 2.530830 1.466050 4.218461 0.000000 21 C 4.714120 3.015208 2.496379 3.708475 1.398863 22 C 5.964650 4.392500 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791404 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192043 5.723100 10.259295 6.735349 27 C 4.828302 7.188266 6.530936 10.535839 7.363984 28 C 6.071711 8.467163 7.875492 11.878819 8.740170 29 C 6.522820 8.911505 8.508112 12.900155 9.518451 30 C 5.828942 8.134681 7.910537 12.683254 9.047373 31 C 4.499867 6.781640 6.560178 11.427223 7.714895 32 H 7.058346 8.499311 7.730601 10.101933 8.036073 33 H 5.474575 7.183823 7.018314 11.441264 8.011380 34 H 2.471882 4.215833 3.205201 7.089145 3.804140 35 H 2.117586 4.259727 4.326704 9.774263 5.691185 36 H 3.478522 1.076104 2.207352 6.598696 2.934217 37 H 4.825317 2.718739 2.721929 4.570632 2.155747 38 H 6.851518 5.050514 4.634702 2.667381 3.396670 39 H 6.157499 5.875937 4.619399 2.667712 3.397195 40 H 3.756133 4.032370 2.676901 4.580455 2.144324 41 H 4.848315 7.103291 6.269610 9.803093 6.921673 42 H 7.580029 9.971267 9.580130 13.922528 10.586923 43 H 6.474262 8.683998 8.601408 13.555844 9.809055 44 H 3.044838 4.662681 4.599780 9.536085 5.744269 45 H 2.631268 3.929358 3.454792 7.854782 4.314316 46 H 2.745178 4.782779 4.140795 8.473190 5.014644 47 H 2.699151 4.526658 4.395808 9.381786 5.560730 48 H 3.427843 5.713709 5.375099 10.150640 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015667 9.054207 9.000452 7.886278 6.675579 27 C 8.707183 9.619727 9.370675 8.140696 7.048275 28 C 10.084157 11.001230 10.734286 9.485973 8.414384 29 C 10.820544 11.834390 11.695282 10.506548 9.357652 30 C 10.279451 11.387145 11.408391 10.317637 9.086634 31 C 8.923397 10.050456 10.127077 9.085940 7.826834 32 H 8.961931 9.525562 9.241063 8.344344 7.703728 33 H 8.978487 10.028906 10.215445 9.381282 8.253506 34 H 5.150177 6.028428 5.845082 4.704535 3.519386 35 H 6.802330 8.064112 8.377914 7.511607 6.139756 36 H 2.910037 4.235253 5.267263 5.288773 4.294028 37 H 1.080610 2.126042 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399587 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386336 3.862118 3.384036 2.136547 1.079655 41 H 8.287225 9.088083 8.706858 7.420459 6.425485 42 H 11.895126 12.900318 12.735457 11.527315 10.398114 43 H 10.990082 12.147997 12.254046 11.213275 9.952431 44 H 6.707665 7.877606 8.207154 7.446416 6.198559 45 H 5.309624 6.355456 6.568354 5.797426 4.631597 46 H 6.363193 7.338798 7.212703 6.061488 4.841794 47 H 6.749456 7.894707 8.044351 7.084324 5.783778 48 H 7.780925 8.868494 8.852811 7.736623 6.467078 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385913 1.380390 32 H 5.140972 5.140135 5.716572 6.264159 6.259558 33 H 3.391188 4.303495 4.732753 4.444632 3.555360 34 H 3.181807 3.591483 4.973152 5.854938 5.614966 35 H 2.709454 3.938096 4.876511 4.949466 4.038497 36 H 7.235022 8.256936 9.529088 9.938329 9.113066 37 H 8.325888 9.154311 10.513624 11.135343 10.472024 38 H 10.034659 10.647008 12.029411 12.830491 12.335098 39 H 8.102677 8.174861 9.471870 10.586617 10.537739 40 H 5.847129 6.099550 7.447752 8.446306 8.271507 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898338 4.196978 5.175517 5.236260 4.262822 45 H 3.443817 4.433354 5.668932 6.124809 5.451845 46 H 3.360045 3.611983 4.716918 5.485405 5.324398 47 H 3.996065 4.611342 5.522888 5.913111 5.448198 48 H 2.664159 3.039034 3.795496 4.215037 3.949998 31 32 33 34 35 31 C 0.000000 32 H 5.720949 0.000000 33 H 2.930128 4.152623 0.000000 34 H 4.416303 5.385346 5.244190 0.000000 35 H 2.803854 7.005389 4.399701 3.489749 0.000000 36 H 7.763246 9.346501 8.018284 5.252150 5.199633 37 H 9.097909 9.409836 9.050661 5.697519 6.828507 38 H 10.983877 10.346115 10.833154 7.058313 8.936543 39 H 9.378752 8.349659 9.753971 4.965075 8.038300 40 H 7.068458 7.169824 7.725707 2.692947 5.585120 41 H 3.358287 5.065740 5.002508 3.154101 4.414043 42 H 3.376724 6.948118 5.218361 6.904249 5.946840 43 H 2.129348 6.938551 3.783343 6.532513 4.530010 44 H 2.971427 5.153165 2.542293 3.533479 2.451456 45 H 4.131068 4.681264 3.705990 2.394665 3.255356 46 H 4.353229 7.438350 6.390431 2.554054 3.054014 47 H 4.500979 8.580173 6.691430 3.838813 2.508830 48 H 3.199622 7.596619 5.773574 3.653530 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264147 0.000000 38 H 4.686520 2.449512 0.000000 39 H 6.303704 4.943408 4.291270 0.000000 40 H 4.768311 4.285667 4.942264 2.466165 0.000000 41 H 8.176544 8.845172 10.139068 7.350629 5.424787 42 H 10.993526 12.213362 13.901188 11.568687 9.467836 43 H 9.609600 11.098051 13.062252 11.487154 9.183561 44 H 5.522789 6.718519 8.684808 7.984398 5.778431 45 H 4.826087 5.501524 7.205772 6.319716 4.273471 46 H 5.800389 6.802817 8.359024 6.286870 3.970160 47 H 5.429815 6.937261 8.818642 7.498672 5.131806 48 H 6.718286 8.072716 9.857304 7.990336 5.624783 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656854 6.245727 4.714969 0.000000 45 H 4.478133 7.181695 6.118548 1.767179 0.000000 46 H 3.372015 6.437113 6.187961 4.651481 4.331313 47 H 4.720724 6.816598 6.074778 4.767091 4.906075 48 H 3.316142 5.104179 4.705439 4.427653 4.776658 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0704097 0.0657386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5972029204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573523115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= 0.000014 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3451. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1268 224. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 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 0.000000174 0.000005388 0.000002050 2 9 0.000002799 0.000004143 0.000001926 3 9 -0.000002541 -0.000002207 -0.000001171 4 8 -0.000001014 -0.000001283 -0.000000602 5 7 0.000004499 -0.000001239 0.000000119 6 7 0.000004444 -0.000003520 -0.000000718 7 7 0.000007175 -0.000002978 -0.000000181 8 7 -0.000001416 0.000001238 0.000000093 9 7 -0.000003628 -0.000007195 -0.000003267 10 6 0.000005956 -0.000004420 -0.000000920 11 6 0.000006094 -0.000000851 0.000000481 12 6 0.000002941 0.000000525 0.000000605 13 6 0.000000271 0.000000796 0.000000337 14 6 -0.000001089 0.000003031 0.000001070 15 6 -0.000003830 0.000003259 0.000000724 16 6 -0.000000877 0.000003029 0.000001009 17 6 -0.000000352 0.000003833 0.000001397 18 6 -0.000001162 0.000001592 0.000000565 19 6 -0.000002967 -0.000005845 -0.000002417 20 6 -0.000001551 -0.000000300 -0.000000363 21 6 -0.000000890 -0.000000127 -0.000000060 22 6 -0.000001412 -0.000001873 -0.000000877 23 6 -0.000002722 -0.000003828 -0.000001900 24 6 -0.000003341 -0.000004087 -0.000002031 25 6 -0.000002754 -0.000002333 -0.000001250 26 6 0.000000220 0.000000855 0.000000334 27 6 -0.000001175 -0.000000734 -0.000000450 28 6 -0.000001247 -0.000000631 -0.000000342 29 6 0.000000065 0.000001046 0.000000364 30 6 0.000001354 0.000002712 0.000001178 31 6 0.000001417 0.000002531 0.000001248 32 1 0.000006267 -0.000006390 -0.000001580 33 1 0.000006564 0.000000860 0.000001180 34 1 -0.000001246 -0.000001109 -0.000000617 35 1 -0.000000094 0.000004561 0.000001719 36 1 0.000000072 0.000004574 0.000001749 37 1 0.000000074 0.000001422 0.000000544 38 1 -0.000000829 -0.000001738 -0.000000775 39 1 -0.000004290 -0.000005643 -0.000002692 40 1 -0.000003391 -0.000002441 -0.000001381 41 1 -0.000002156 -0.000002093 -0.000001090 42 1 -0.000000099 0.000001124 0.000000412 43 1 0.000002353 0.000004075 0.000001840 44 1 0.000003920 0.000002241 0.000001361 45 1 0.000002984 0.000000070 0.000000410 46 1 -0.000004815 0.000001724 0.000000010 47 1 -0.000004744 0.000004845 0.000001201 48 1 -0.000004012 0.000003391 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007195 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000031 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= -6.55D-11 DEPred=-3.79D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.58366867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72219 0.27781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 -0.00000 -0.00000 -0.00000 -0.00000 3.27163 R2 3.23510 0.00000 0.00000 -0.00000 0.00000 3.23510 R3 2.56224 -0.00000 0.00000 -0.00000 0.00000 2.56224 R4 2.53967 -0.00000 -0.00000 0.00000 -0.00000 2.53967 R5 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R6 1.83774 -0.00000 0.00000 -0.00000 0.00000 1.83774 R7 2.54859 0.00000 0.00000 0.00000 0.00000 2.54859 R8 2.53727 0.00000 0.00000 -0.00000 0.00000 2.53727 R9 2.72559 0.00000 -0.00000 0.00000 -0.00000 2.72559 R10 2.49238 0.00000 -0.00000 -0.00000 -0.00000 2.49238 R11 2.56238 -0.00000 0.00000 -0.00000 0.00000 2.56238 R12 2.49166 0.00000 -0.00000 0.00000 -0.00000 2.49166 R13 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-3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D97 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D98 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00940 -0.00000 -0.00000 0.00000 -0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 -0.00000 0.00000 -0.00000 0.00000 3.13845 D105 0.02873 -0.00000 0.00000 -0.00000 0.00000 0.02873 D106 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D108 0.00127 0.00000 -0.00000 0.00000 0.00000 0.00127 D109 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D110 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D111 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D112 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D113 -3.13828 0.00000 -0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 0.00000 -0.00000 0.00000 0.00000 -0.00113 D115 0.00439 0.00000 -0.00000 0.00000 0.00000 0.00439 D116 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D117 -0.00458 0.00000 -0.00000 -0.00000 -0.00000 -0.00458 D118 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12256 -0.00000 -0.00000 -0.00000 -0.00000 3.12256 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 -0.00000 -0.00000 -0.00000 -0.01619 D124 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 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 0.000010 0.000004 NO Predicted change in Energy=-5.137123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902431 8.102900 6.706432 2 9 0 -1.699290 11.030180 3.033299 3 9 0 2.320456 9.171563 -0.074973 4 8 0 1.177588 8.315623 4.491156 5 7 0 1.079817 11.286301 4.981164 6 7 0 2.364976 11.070309 5.328416 7 7 0 2.159976 13.023996 4.212447 8 7 0 -0.480229 7.326216 6.511738 9 7 0 3.576360 4.014558 12.029161 10 6 0 2.968577 12.139624 4.847002 11 6 0 0.978602 12.447412 4.314589 12 6 0 0.046867 10.313655 5.240525 13 6 0 0.063545 9.133613 4.239018 14 6 0 -1.257823 8.318815 4.395545 15 6 0 -1.261703 7.089061 3.486864 16 6 0 -1.427502 7.895024 5.824003 17 6 0 -2.170432 7.374869 8.072042 18 6 0 -0.877053 7.027938 7.795433 19 6 0 2.820367 4.524920 11.313502 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208759 6.272170 10.078875 22 6 0 0.686840 5.661155 10.934427 23 6 0 1.889664 5.153210 10.432854 24 6 0 2.180734 5.263775 9.070519 25 6 0 1.275234 5.874528 8.223236 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221030 9.172609 1.994439 28 6 0 1.316987 9.629084 0.693069 29 6 0 0.422674 10.534025 0.153051 30 6 0 -0.605856 11.000334 0.960002 31 6 0 -0.699055 10.542210 2.258814 32 1 0 4.029046 12.289130 4.964865 33 1 0 0.039477 12.822848 3.943709 34 1 0 0.993771 7.855484 5.327948 35 1 0 -2.085065 8.974362 4.124941 36 1 0 -2.727305 7.232121 8.981722 37 1 0 -1.126451 6.675114 10.482851 38 1 0 0.465431 5.580158 11.988538 39 1 0 3.109635 4.870294 8.684105 40 1 0 1.494044 5.954934 7.169049 41 1 0 1.937979 8.466354 2.381144 42 1 0 0.532963 10.865621 -0.868453 43 1 0 -1.330838 11.713227 0.596379 44 1 0 -0.907614 10.831391 5.208771 45 1 0 0.198742 9.920701 6.242959 46 1 0 -0.410898 6.452189 3.721445 47 1 0 -2.176921 6.517078 3.627402 48 1 0 -1.196960 7.386873 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848549 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647500 4.215519 4.784173 0.000000 5 N 5.382275 3.403412 5.619237 3.012406 0.000000 6 N 6.200808 4.667701 5.727463 3.114352 1.348655 7 N 7.487664 4.501070 5.766191 4.817836 2.185693 8 N 2.551119 5.225419 7.391475 2.794644 4.523126 9 N 9.328490 12.568890 13.216734 9.004154 10.430016 10 C 7.363516 5.129266 5.784054 4.237600 2.076915 11 C 6.297470 3.289583 5.639150 4.140345 1.342665 12 C 3.966697 2.904190 5.893055 2.414998 1.442322 13 C 3.993434 2.856276 4.868839 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437290 3.822759 15 C 3.753062 3.991193 5.464005 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956328 4.300905 17 C 1.711941 6.242773 9.474705 4.991694 5.951214 18 C 2.538428 6.274706 8.761420 4.098528 5.466544 19 C 8.171747 11.458948 12.310100 7.975748 9.425725 20 C 3.975516 7.546845 9.489551 4.772251 6.241998 21 C 4.688370 8.631367 10.858363 6.109031 7.265576 22 C 6.059779 9.846211 11.670413 6.985898 8.199879 23 C 6.749153 10.108056 11.258205 6.768433 8.245700 24 C 6.283956 9.206196 9.946374 5.593804 7.362449 25 C 4.971842 7.897088 8.990172 4.460594 6.311616 26 C 5.203817 2.363852 3.615359 2.349413 2.870374 27 C 6.352171 3.613594 2.343332 2.640058 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740381 3.611749 2.347312 4.930554 4.930359 30 C 6.833070 2.344152 3.602620 4.780941 4.369556 31 C 5.530498 1.355880 4.054957 3.669173 3.336052 32 H 8.282690 6.174928 6.167533 4.913652 3.115106 33 H 6.210102 2.658160 5.889359 4.680820 2.125935 34 H 4.140268 4.753597 5.716967 0.972490 3.449372 35 H 2.844579 2.359426 6.089891 3.348576 4.011815 36 H 2.442512 7.132026 10.548224 6.048747 6.850912 37 H 4.410671 8.648155 11.383368 6.625728 7.509941 38 H 6.753322 10.704442 12.722720 8.012532 9.057639 39 H 7.106748 9.643732 9.790054 5.760548 7.680955 40 H 4.914953 7.284225 7.969034 3.583867 5.777706 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890165 43 H 7.268914 2.557516 4.499190 5.745015 5.021938 44 H 3.696884 2.323564 6.410414 3.345464 2.051494 45 H 3.624428 3.890423 6.706649 2.569675 2.057494 46 H 4.224066 4.805362 5.409998 2.566735 5.213229 47 H 3.538590 4.577027 6.401583 3.903020 5.931652 48 H 4.648410 3.725023 4.678877 3.271174 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687460 0.000000 9 N 9.805665 12.011542 7.606901 0.000000 10 C 1.318912 1.355953 6.150976 10.861377 0.000000 11 C 2.201429 1.318532 5.760409 11.720751 2.082834 12 C 2.440057 3.587216 3.289166 9.910678 3.467768 13 C 3.199089 4.419368 2.954257 9.961473 4.224329 14 C 4.643883 5.818385 2.463367 10.008399 5.715318 15 C 5.691612 6.888963 3.133179 10.287384 6.727067 16 C 4.971009 6.463240 1.301480 8.865701 6.188431 17 C 6.461710 8.097009 2.300805 7.744424 7.714480 18 C 5.739137 7.616695 1.376340 6.843815 7.043540 19 C 8.880921 11.094836 6.465147 1.159381 9.991061 20 C 6.218556 8.288062 2.455723 5.377841 7.513909 21 C 7.225864 9.252731 3.729501 4.819498 8.479091 22 C 7.968842 10.078024 4.867715 3.501293 9.177888 23 C 7.829002 10.035726 5.070848 2.586439 9.009760 24 C 6.910363 9.155453 4.228681 3.501696 8.107780 25 C 6.046789 8.245246 2.849258 4.820761 7.315586 26 C 3.623621 4.165873 4.410382 11.311541 4.260296 27 C 4.003159 4.542506 5.168118 11.526002 4.471489 28 C 4.966071 4.962065 6.510768 12.850473 5.126960 29 C 5.553787 5.069209 7.179010 13.910111 5.576087 30 C 5.283350 4.724768 6.658581 13.741117 5.402159 31 C 4.369168 4.260282 5.336466 12.503963 4.764658 32 H 2.094474 2.144663 6.881635 10.889342 1.077422 33 H 3.224400 2.146905 6.089157 12.468763 3.140440 34 H 3.495040 5.414600 1.963201 8.144246 4.741837 35 H 5.064012 5.867501 3.314919 10.914582 6.006626 36 H 7.349126 8.954178 3.340512 7.705569 8.580359 37 H 7.620761 9.509304 4.075693 5.620148 8.853978 38 H 8.837831 10.897238 5.825661 3.482906 10.014683 39 H 7.089101 9.347750 4.861877 3.484181 8.221096 40 H 5.505771 7.691332 2.492032 5.632211 6.768791 41 H 3.955922 4.916813 4.920310 10.751141 4.542631 42 H 6.465242 5.755111 8.247495 14.918036 6.342060 43 H 6.038589 5.194213 7.413560 14.630742 6.060906 44 H 3.283480 3.900037 3.763859 10.634517 4.106971 45 H 2.617357 4.195219 2.695292 8.931460 3.813700 46 H 5.622710 7.073833 2.924802 9.531969 6.710786 47 H 6.652382 7.841616 3.442799 10.485820 7.718588 48 H 5.881086 6.795666 4.132930 11.228224 6.762022 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438649 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503897 1.499627 2.477758 17 C 7.054472 4.644392 4.772412 3.903911 4.683091 18 C 6.703017 4.263464 4.238713 3.656581 4.326137 19 C 10.730460 8.836448 8.881917 8.881633 9.192083 20 C 7.544267 5.242710 5.250235 4.912799 5.438256 21 C 8.530559 6.309405 6.508913 6.131030 6.725371 22 C 9.484760 7.380775 7.568023 7.321328 7.829555 23 C 9.563922 7.548933 7.585640 7.508451 7.869270 24 C 8.698772 6.687566 6.542289 6.558379 6.808763 25 C 7.652994 5.487377 5.288083 5.200205 5.508572 26 C 3.288773 2.527655 1.516856 2.516161 3.004353 27 C 4.020721 3.635618 2.525752 3.555135 3.568258 28 C 4.601401 4.770870 3.793463 4.696253 4.572379 29 C 4.613947 5.106093 4.334196 5.072474 5.081261 30 C 3.982185 4.384113 3.832061 4.406650 4.702470 31 C 3.266579 3.082083 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119506 6.636152 7.564207 33 H 1.077247 2.824506 3.701114 4.708870 5.897295 34 H 4.702439 2.635693 1.919558 2.480671 3.010674 35 H 4.635095 2.753792 2.157522 1.089632 2.153933 36 H 7.919289 5.584661 5.822178 4.936931 5.688754 37 H 8.706213 6.488270 6.815113 6.306687 7.009528 38 H 10.310772 8.253295 8.534848 8.253689 8.805580 39 H 9.002594 7.132249 6.871197 7.025577 7.144427 40 H 7.110970 4.981162 4.553615 4.566512 4.736968 41 H 4.528514 3.894212 2.722211 3.780573 3.654793 42 H 5.437332 6.153094 5.413544 6.115784 6.037550 43 H 4.438201 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183122 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846148 4.212736 46 H 6.182656 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818003 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598284 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015209 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140471 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192042 5.723100 10.259296 6.735349 27 C 4.828302 7.188264 6.530934 10.535836 7.363982 28 C 6.071710 8.467162 7.875491 11.878815 8.740167 29 C 6.522820 8.911504 8.508111 12.900153 9.518450 30 C 5.828942 8.134680 7.910537 12.683255 9.047373 31 C 4.499866 6.781639 6.560178 11.427225 7.714896 32 H 7.058343 8.499297 7.730594 10.101934 8.036067 33 H 5.474576 7.183823 7.018318 11.441277 8.011387 34 H 2.471881 4.215830 3.205199 7.089144 3.804139 35 H 2.117586 4.259727 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825317 2.718741 2.721929 4.570633 2.155747 38 H 6.851518 5.050515 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032369 2.676901 4.580455 2.144324 41 H 4.848315 7.103289 6.269607 9.803088 6.921669 42 H 7.580028 9.971266 9.580129 13.922526 10.586922 43 H 6.474262 8.683998 8.601409 13.555847 9.809056 44 H 3.044839 4.662679 4.599784 9.536098 5.744277 45 H 2.631266 3.929350 3.454792 7.854793 4.314321 46 H 2.745178 4.782781 4.140793 8.473180 5.014638 47 H 2.699151 4.526663 4.395807 9.381776 5.560725 48 H 3.427843 5.713711 5.375098 10.150632 6.475168 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015664 9.054204 9.000452 7.886280 6.675582 27 C 8.707178 9.619722 9.370672 8.140696 7.048276 28 C 10.084153 11.001225 10.734283 9.485972 8.414384 29 C 10.820541 11.834387 11.695281 10.506548 9.357653 30 C 10.279449 11.387144 11.408392 10.317640 9.086636 31 C 8.923395 10.050455 10.127078 9.085944 7.826838 32 H 8.961914 9.525548 9.241062 8.344356 7.703738 33 H 8.978489 10.028911 10.215456 9.381298 8.253520 34 H 5.150172 6.028424 5.845081 4.704538 3.519389 35 H 6.802331 8.064112 8.377914 7.511608 6.139756 36 H 2.910039 4.235254 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386336 3.862118 3.384037 2.136547 1.079655 41 H 8.287219 9.088077 8.706854 7.420457 6.425483 42 H 11.895122 12.900314 12.735455 11.527315 10.398114 43 H 10.990082 12.147997 12.254048 11.213279 9.952435 44 H 6.707668 7.877611 8.207165 7.446431 6.198573 45 H 5.309622 6.355457 6.568364 5.797443 4.631614 46 H 6.363190 7.338793 7.212694 6.061476 4.841783 47 H 6.749456 7.894704 8.044342 7.084311 5.783765 48 H 7.780923 8.868490 8.852804 7.736614 6.467069 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140979 5.140145 5.716586 6.264174 6.259571 33 H 3.391178 4.303483 4.732740 4.444620 3.555351 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038498 36 H 7.235020 8.256934 9.529087 9.938328 9.113066 37 H 8.325883 9.154304 10.513618 11.135338 10.472020 38 H 10.034655 10.647002 12.029405 12.830487 12.335095 39 H 8.102682 8.174863 9.471870 10.586619 10.537743 40 H 5.847135 6.099554 7.447754 8.446309 8.271512 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175516 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360044 3.611983 4.716917 5.485404 5.324397 47 H 3.996065 4.611343 5.522888 5.913110 5.448197 48 H 2.664159 3.039035 3.795496 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720959 0.000000 33 H 2.930121 4.152623 0.000000 34 H 4.416304 5.385345 5.244187 0.000000 35 H 2.803855 7.005392 4.399701 3.489749 0.000000 36 H 7.763245 9.346484 8.018284 5.252147 5.199634 37 H 9.097905 9.409809 9.050658 5.697512 6.828507 38 H 10.983875 10.346094 10.833156 7.058308 8.936544 39 H 9.378758 8.349683 9.753991 4.965081 8.038300 40 H 7.068464 7.169847 7.725725 2.692957 5.585120 41 H 3.358286 5.065747 5.002495 3.154100 4.414044 42 H 3.376724 6.948134 5.218349 6.904249 5.946840 43 H 2.129348 6.938565 3.783337 6.532513 4.530010 44 H 2.971425 5.153164 2.542295 3.533481 2.451456 45 H 4.131068 4.681262 3.705992 2.394668 3.255354 46 H 4.353228 7.438352 6.390425 2.554052 3.054014 47 H 4.500979 8.580176 6.691427 3.838812 2.508830 48 H 3.199621 7.596625 5.773568 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264151 0.000000 38 H 4.686522 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768310 4.285667 4.942265 2.466166 0.000000 41 H 8.176541 8.845164 10.139061 7.350629 5.424790 42 H 10.993525 12.213358 13.901183 11.568688 9.467838 43 H 9.609599 11.098049 13.062251 11.487160 9.183566 44 H 5.522787 6.718515 8.684811 7.984417 5.778450 45 H 4.826078 5.501514 7.205770 6.319739 4.273495 46 H 5.800392 6.802818 8.359020 6.286855 3.970144 47 H 5.429820 6.937265 8.818642 7.498655 5.131789 48 H 6.718289 8.072717 9.857302 7.990324 5.624771 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714967 0.000000 45 H 4.478134 7.181696 6.118548 1.767179 0.000000 46 H 3.372016 6.437112 6.187959 4.651481 4.331312 47 H 4.720724 6.816598 6.074777 4.767092 4.906074 48 H 3.316144 5.104178 4.705438 4.427652 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704097 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5971545933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5573039849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-112766.chk" B after Tr= -0.000003 0.000004 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2979 2430. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55918444 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005432 0.000002062 2 9 0.000002786 0.000004153 0.000001945 3 9 -0.000002561 -0.000002206 -0.000001161 4 8 -0.000001005 -0.000001256 -0.000000634 5 7 0.000004656 -0.000001104 0.000000093 6 7 0.000004451 -0.000003588 -0.000000773 7 7 0.000006965 -0.000002895 -0.000000174 8 7 -0.000001388 0.000001157 0.000000387 9 7 -0.000003532 -0.000007242 -0.000003169 10 6 0.000005919 -0.000004588 -0.000000882 11 6 0.000006154 -0.000000795 0.000000485 12 6 0.000002963 0.000000523 0.000000621 13 6 0.000000273 0.000000669 0.000000346 14 6 -0.000001064 0.000003056 0.000000984 15 6 -0.000003833 0.000003277 0.000000734 16 6 -0.000000804 0.000002985 0.000001095 17 6 -0.000000249 0.000003769 0.000001362 18 6 -0.000001022 0.000001610 0.000000387 19 6 -0.000003285 -0.000005646 -0.000002716 20 6 -0.000001614 -0.000000281 -0.000000308 21 6 -0.000000908 -0.000000110 -0.000000210 22 6 -0.000001338 -0.000001924 -0.000000933 23 6 -0.000002533 -0.000003937 -0.000001788 24 6 -0.000003338 -0.000004087 -0.000001883 25 6 -0.000002842 -0.000002282 -0.000001235 26 6 0.000000221 0.000000842 0.000000373 27 6 -0.000001110 -0.000000784 -0.000000488 28 6 -0.000001219 -0.000000636 -0.000000376 29 6 -0.000000006 0.000001086 0.000000420 30 6 0.000001394 0.000002706 0.000001148 31 6 0.000001336 0.000002643 0.000001129 32 1 0.000006325 -0.000006381 -0.000001600 33 1 0.000006575 0.000000863 0.000001216 34 1 -0.000001290 -0.000001124 -0.000000582 35 1 -0.000000112 0.000004596 0.000001700 36 1 0.000000066 0.000004576 0.000001735 37 1 0.000000089 0.000001385 0.000000539 38 1 -0.000000854 -0.000001752 -0.000000762 39 1 -0.000004286 -0.000005612 -0.000002701 40 1 -0.000003379 -0.000002427 -0.000001357 41 1 -0.000002161 -0.000002106 -0.000001082 42 1 -0.000000094 0.000001122 0.000000417 43 1 0.000002390 0.000004050 0.000001864 44 1 0.000003855 0.000002259 0.000001351 45 1 0.000002980 0.000000042 0.000000450 46 1 -0.000004791 0.000001714 0.000000023 47 1 -0.000004758 0.000004842 0.000001208 48 1 -0.000004011 0.000003405 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007242 RMS 0.000002681 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 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= 1.36D-11 DEPred=-5.14D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00319 0.00386 0.00694 Eigenvalues --- 0.00900 0.01150 0.01395 0.01691 0.01770 Eigenvalues --- 0.01804 0.01893 0.01971 0.02113 0.02126 Eigenvalues --- 0.02184 0.02195 0.02231 0.02240 0.02244 Eigenvalues --- 0.02254 0.02258 0.02275 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02322 0.02338 0.02566 Eigenvalues --- 0.02595 0.02689 0.03486 0.03920 0.04730 Eigenvalues --- 0.04834 0.04995 0.05451 0.05466 0.05595 Eigenvalues --- 0.05698 0.05896 0.05976 0.06544 0.06981 Eigenvalues --- 0.07588 0.08429 0.08491 0.09629 0.12795 Eigenvalues --- 0.14795 0.15587 0.15902 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16034 0.16087 0.16184 0.16679 0.17221 Eigenvalues --- 0.19133 0.19592 0.21343 0.22054 0.22261 Eigenvalues --- 0.22925 0.22961 0.23234 0.23685 0.24094 Eigenvalues --- 0.24402 0.24665 0.24911 0.25000 0.25048 Eigenvalues --- 0.25343 0.25628 0.25869 0.26702 0.26866 Eigenvalues --- 0.29533 0.30066 0.30532 0.31099 0.32584 Eigenvalues --- 0.33759 0.34774 0.34968 0.34976 0.35058 Eigenvalues --- 0.35143 0.35228 0.35435 0.35855 0.35951 Eigenvalues --- 0.35988 0.36012 0.36050 0.36071 0.36183 Eigenvalues --- 0.36417 0.36495 0.36789 0.37490 0.38962 Eigenvalues --- 0.39412 0.40778 0.41886 0.42534 0.42972 Eigenvalues --- 0.43314 0.44002 0.46102 0.46207 0.46984 Eigenvalues --- 0.47182 0.47392 0.47631 0.48141 0.48378 Eigenvalues --- 0.48843 0.49626 0.50824 0.52282 0.52976 Eigenvalues --- 0.53524 0.53704 0.54700 0.55854 0.60390 Eigenvalues --- 0.63639 0.68814 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.71630182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95718345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27163 0.00000 0.00000 0.00000 0.00000 3.27163 R2 3.23510 -0.00000 0.00000 -0.00000 -0.00000 3.23510 R3 2.56224 0.00000 0.00000 -0.00000 -0.00000 2.56224 R4 2.53967 -0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R6 1.83774 0.00000 0.00000 -0.00000 -0.00000 1.83774 R7 2.54859 0.00000 0.00000 -0.00000 -0.00000 2.54859 R8 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R9 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 R10 2.49238 -0.00000 0.00000 0.00000 0.00000 2.49238 R11 2.56238 0.00000 0.00000 -0.00000 -0.00000 2.56238 R12 2.49166 -0.00000 0.00000 0.00000 0.00000 2.49166 R13 2.45944 0.00000 0.00000 -0.00000 -0.00000 2.45944 R14 2.60091 -0.00000 0.00000 0.00000 0.00000 2.60091 R15 2.19091 0.00000 0.00000 0.00000 0.00000 2.19091 R16 2.03603 0.00000 0.00000 0.00000 0.00000 2.03603 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92499 0.00000 0.00000 0.00000 0.00000 2.92499 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R21 2.94846 -0.00000 0.00000 -0.00000 -0.00000 2.94846 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83388 0.00000 0.00000 0.00000 0.00000 2.83388 R25 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R26 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R27 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58396 -0.00000 0.00000 0.00000 0.00000 2.58396 R30 2.03354 0.00000 0.00000 -0.00000 -0.00000 2.03354 R31 2.77043 -0.00000 0.00000 0.00000 0.00000 2.77043 R32 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 R33 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R34 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R35 2.60988 -0.00000 0.00000 -0.00000 -0.00000 2.60988 R36 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R37 2.64317 -0.00000 0.00000 -0.00000 -0.00000 2.64316 R38 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R39 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R40 2.61223 0.00000 0.00000 0.00000 0.00000 2.61223 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R43 2.62873 0.00000 0.00000 -0.00000 -0.00000 2.62873 R44 2.62669 0.00000 0.00000 0.00000 0.00000 2.62669 R45 2.61243 -0.00000 0.00000 -0.00000 -0.00000 2.61243 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R48 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60856 0.00000 0.00000 0.00000 0.00000 2.60856 R51 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.56205 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A4 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A5 2.23758 -0.00000 0.00000 -0.00000 -0.00000 2.23758 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78528 -0.00000 0.00000 0.00000 0.00000 1.78528 A8 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A9 2.01162 0.00000 0.00000 0.00000 0.00000 2.01162 A10 2.12119 -0.00000 0.00000 0.00000 0.00000 2.12119 A11 2.15034 -0.00000 0.00000 -0.00000 -0.00000 2.15034 A12 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A13 2.13889 -0.00000 0.00000 0.00000 0.00000 2.13889 A14 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 A15 1.97149 -0.00000 0.00000 0.00000 0.00000 1.97149 A16 1.87822 0.00000 0.00000 -0.00000 -0.00000 1.87822 A17 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A18 1.93254 0.00000 0.00000 -0.00000 -0.00000 1.93254 A19 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A20 1.89853 -0.00000 0.00000 -0.00000 -0.00000 1.89853 A21 1.91379 -0.00000 0.00000 0.00000 0.00000 1.91379 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A25 1.93951 -0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.91467 -0.00000 0.00000 0.00000 0.00000 1.91467 A27 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A28 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.91612 0.00000 0.00000 -0.00000 -0.00000 1.91612 A31 1.91171 0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89724 -0.00000 0.00000 -0.00000 -0.00000 1.89724 A33 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91831 A34 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A35 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 A36 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A37 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98582 0.00000 0.00000 0.00000 0.00000 1.98582 A40 2.15073 -0.00000 0.00000 -0.00000 -0.00000 2.15073 A41 2.14659 0.00000 0.00000 0.00000 0.00000 2.14660 A42 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98931 0.00000 0.00000 -0.00000 -0.00000 1.98931 A46 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A47 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 A48 2.11564 -0.00000 0.00000 -0.00000 -0.00000 2.11564 A49 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A50 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A51 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A52 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A53 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A54 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A55 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A56 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A57 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A59 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A63 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A64 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A65 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A66 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A67 2.13474 0.00000 0.00000 -0.00000 -0.00000 2.13474 A68 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A69 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A70 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A71 2.10342 0.00000 0.00000 -0.00000 -0.00000 2.10342 A72 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 A73 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06269 0.00000 0.00000 -0.00000 -0.00000 2.06269 A76 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A77 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A78 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A79 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A80 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A81 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 A82 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D2 3.13299 -0.00000 0.00000 -0.00001 -0.00001 3.13298 D3 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D4 -3.12076 -0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24164 0.00000 0.00000 -0.00001 -0.00001 1.24162 D6 -0.85335 -0.00000 0.00000 -0.00001 -0.00001 -0.85336 D7 -2.93644 0.00000 0.00000 -0.00001 -0.00001 -2.93646 D8 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D9 3.07613 -0.00000 0.00000 -0.00000 -0.00000 3.07613 D10 -0.00819 -0.00000 0.00000 0.00000 0.00000 -0.00819 D11 -3.13736 0.00000 0.00000 -0.00000 -0.00000 -3.13736 D12 -3.07208 0.00000 0.00000 0.00000 0.00000 -3.07208 D13 0.08193 0.00000 0.00000 -0.00000 -0.00000 0.08193 D14 -1.34930 0.00000 0.00000 0.00003 0.00003 -1.34927 D15 2.79534 0.00000 0.00000 0.00003 0.00003 2.79536 D16 0.74825 0.00000 0.00000 0.00003 0.00003 0.74828 D17 1.70616 0.00000 0.00000 0.00003 0.00003 1.70619 D18 -0.43239 0.00000 0.00000 0.00003 0.00003 -0.43236 D19 -2.47948 0.00000 0.00000 0.00003 0.00003 -2.47945 D20 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00284 D21 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D22 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D23 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D24 0.00591 0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D26 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D27 -3.13874 0.00000 0.00000 0.00001 0.00001 -3.13873 D28 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D29 -3.13852 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-1.02107 D48 0.08498 0.00000 0.00000 -0.00000 -0.00000 0.08497 D49 -3.06321 0.00000 0.00000 0.00000 0.00000 -3.06321 D50 2.17362 -0.00000 0.00000 -0.00000 -0.00000 2.17362 D51 -0.97457 -0.00000 0.00000 0.00000 0.00000 -0.97457 D52 -2.00659 0.00000 0.00000 -0.00000 -0.00000 -2.00659 D53 1.12841 0.00000 0.00000 0.00000 0.00000 1.12841 D54 1.02041 0.00000 0.00000 0.00000 0.00000 1.02041 D55 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D56 -1.07333 0.00000 0.00000 0.00000 0.00000 -1.07333 D57 -1.10481 -0.00000 0.00000 -0.00000 -0.00000 -1.10481 D58 0.98936 -0.00000 0.00000 -0.00000 -0.00000 0.98936 D59 3.08463 -0.00000 0.00000 -0.00000 -0.00000 3.08463 D60 3.09637 0.00000 0.00000 -0.00000 -0.00000 3.09637 D61 -1.09264 0.00000 0.00000 0.00000 0.00000 -1.09264 D62 1.00263 0.00000 0.00000 -0.00000 -0.00000 1.00263 D63 2.29973 0.00000 0.00000 0.00003 0.00003 2.29976 D64 -0.85181 0.00000 0.00000 0.00002 0.00002 -0.85179 D65 -1.84326 0.00000 0.00000 0.00003 0.00003 -1.84323 D66 1.28839 0.00000 0.00000 0.00003 0.00003 1.28841 D67 0.24759 0.00000 0.00000 0.00003 0.00003 0.24762 D68 -2.90395 0.00000 0.00000 0.00002 0.00002 -2.90392 D69 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D70 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D71 3.11446 0.00000 0.00000 0.00000 0.00000 3.11447 D72 -0.01899 -0.00000 0.00000 0.00000 0.00000 -0.01899 D73 2.94918 0.00000 0.00000 0.00002 0.00002 2.94920 D74 -0.19131 0.00000 0.00000 0.00002 0.00002 -0.19129 D75 -0.20096 0.00000 0.00000 0.00003 0.00003 -0.20094 D76 2.94174 0.00000 0.00000 0.00003 0.00003 2.94176 D77 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D78 -0.01777 0.00000 0.00000 0.00000 0.00000 -0.01776 D79 -0.00505 -0.00000 0.00000 0.00000 0.00000 -0.00504 D80 3.12273 0.00000 0.00000 0.00000 0.00000 3.12273 D81 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D82 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D83 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D84 3.13700 0.00000 0.00000 -0.00000 -0.00000 3.13700 D85 0.00448 0.00000 0.00000 -0.00000 -0.00000 0.00448 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12347 0.00000 0.00000 -0.00000 -0.00000 -3.12347 D88 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D89 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D90 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D91 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D92 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D93 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D94 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D95 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D96 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D97 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D98 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00940 0.00000 0.00000 0.00000 0.00000 -0.00940 D103 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D104 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D105 0.02873 0.00000 0.00000 -0.00000 -0.00000 0.02873 D106 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D107 -3.11924 0.00000 0.00000 -0.00000 -0.00000 -3.11924 D108 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D111 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D112 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D113 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D114 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D115 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D116 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D117 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D118 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D119 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01619 -0.00000 0.00000 0.00000 0.00000 -0.01619 D124 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.711032D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7313 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7119 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3559 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3439 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4049 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9725 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3427 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4423 -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) 1.3185 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3015 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3763 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1594 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0774 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0772 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5478 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0863 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0874 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5603 -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) 1.0896 -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) 1.3674 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0761 -DE/DX = 0.0 ! ! R31 R(18,20) 1.466 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4271 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3989 -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) 1.0806 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3987 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0802 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3975 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3823 -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) 1.3911 -DE/DX = 0.0 ! ! R44 R(26,31) 1.39 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3824 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0781 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3821 -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) 89.4987 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.262 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7648 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.8807 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.2038 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2558 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2889 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1926 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2576 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5353 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2053 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.431 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.5496 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.015 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.9578 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.6138 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.0262 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7261 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6317 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.778 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6521 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4562 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.986 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9107 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.1256 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.7026 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.2555 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.8137 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6896 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7858 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5328 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.7037 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.9108 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3692 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5067 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7844 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6945 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5277 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7791 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.2278 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.9909 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5471 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6286 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8172 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9793 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4961 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.523 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2171 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8616 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9213 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7996 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2428 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9529 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7477 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3175 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9335 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.963 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.039 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9979 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.739 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.933 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3278 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7939 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2958 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9091 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5262 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3117 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.161 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.7136 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7694 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5169 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5152 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8642 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6207 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1832 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3096 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5067 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0491 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5697 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3809 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.8251 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.8925 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2719 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9878 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 179.9975 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.029 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5064 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3061 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8064 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.1398 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.8939 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.2466 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3687 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2495 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4692 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7577 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0174 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.6941 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.3076 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.1626 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 42.8731 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 97.7574 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -24.7724 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -142.0619 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.163 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3659 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1048 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6249 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3385 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5874 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3571 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.8359 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6065 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.824 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 71.5696 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -167.4581 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -46.4995 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -167.6561 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -46.6839 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 74.2748 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -48.2637 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 72.7085 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -166.3329 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.1569 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.5934 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.198 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.6352 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.8849 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.3236 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.5383 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.7114 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.5029 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.8687 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -175.5089 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.5391 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -55.8385 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -114.9691 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.6534 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.4655 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.4526 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.4972 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.3011 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.686 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.7362 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.4091 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6038 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.4464 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.7664 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.8037 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.6092 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.8207 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.1876 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.3824 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5739 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.8923 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4459 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0879 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.9766 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -10.96 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -11.5128 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 168.5506 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7738 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.0178 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.289 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9194 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.9297 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.325 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1322 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.7369 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2568 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8403 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.9616 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.6219 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.7926 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0663 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2075 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6514 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9468 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1971 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.088 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9441 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0536 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5486 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9091 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3069 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5511 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.5387 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0903 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.82 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.6461 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.562 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.7194 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0725 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9891 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0721 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0795 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9817 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.8099 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0648 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2515 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9966 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2626 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.5709 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) 179.9954 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.171 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.9097 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.1072 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9275 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.73 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902431 8.102900 6.706432 2 9 0 -1.699290 11.030180 3.033299 3 9 0 2.320456 9.171563 -0.074973 4 8 0 1.177588 8.315623 4.491156 5 7 0 1.079817 11.286301 4.981164 6 7 0 2.364976 11.070309 5.328416 7 7 0 2.159976 13.023996 4.212447 8 7 0 -0.480229 7.326216 6.511738 9 7 0 3.576360 4.014558 12.029161 10 6 0 2.968577 12.139624 4.847002 11 6 0 0.978602 12.447412 4.314589 12 6 0 0.046867 10.313655 5.240525 13 6 0 0.063545 9.133613 4.239018 14 6 0 -1.257823 8.318815 4.395545 15 6 0 -1.261703 7.089061 3.486864 16 6 0 -1.427502 7.895024 5.824003 17 6 0 -2.170432 7.374869 8.072042 18 6 0 -0.877053 7.027938 7.795433 19 6 0 2.820367 4.524920 11.313502 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208759 6.272170 10.078875 22 6 0 0.686840 5.661155 10.934427 23 6 0 1.889664 5.153210 10.432854 24 6 0 2.180734 5.263775 9.070519 25 6 0 1.275234 5.874528 8.223236 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221030 9.172609 1.994439 28 6 0 1.316987 9.629084 0.693069 29 6 0 0.422674 10.534025 0.153051 30 6 0 -0.605856 11.000334 0.960002 31 6 0 -0.699055 10.542210 2.258814 32 1 0 4.029046 12.289130 4.964865 33 1 0 0.039477 12.822848 3.943709 34 1 0 0.993771 7.855484 5.327948 35 1 0 -2.085065 8.974362 4.124941 36 1 0 -2.727305 7.232121 8.981722 37 1 0 -1.126451 6.675114 10.482851 38 1 0 0.465431 5.580158 11.988538 39 1 0 3.109635 4.870294 8.684105 40 1 0 1.494044 5.954934 7.169049 41 1 0 1.937979 8.466354 2.381144 42 1 0 0.532963 10.865621 -0.868453 43 1 0 -1.330838 11.713227 0.596379 44 1 0 -0.907614 10.831391 5.208771 45 1 0 0.198742 9.920701 6.242959 46 1 0 -0.410898 6.452189 3.721445 47 1 0 -2.176921 6.517078 3.627402 48 1 0 -1.196960 7.386873 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848549 0.000000 3 F 8.626009 5.410560 0.000000 4 O 4.647500 4.215519 4.784173 0.000000 5 N 5.382275 3.403412 5.619237 3.012406 0.000000 6 N 6.200808 4.667701 5.727463 3.114352 1.348655 7 N 7.487664 4.501070 5.766191 4.817836 2.185693 8 N 2.551119 5.225419 7.391475 2.794644 4.523126 9 N 9.328490 12.568890 13.216734 9.004154 10.430016 10 C 7.363516 5.129266 5.784054 4.237600 2.076915 11 C 6.297470 3.289583 5.639150 4.140345 1.342665 12 C 3.966697 2.904190 5.893055 2.414998 1.442322 13 C 3.993434 2.856276 4.868839 1.404911 2.493523 14 C 2.844565 3.066286 5.789369 2.437290 3.822759 15 C 3.753062 3.991193 5.464005 2.909157 5.033137 16 C 1.731274 4.206079 7.104551 2.956328 4.300905 17 C 1.711941 6.242773 9.474705 4.991694 5.951214 18 C 2.538428 6.274706 8.761420 4.098528 5.466544 19 C 8.171747 11.458948 12.310100 7.975748 9.425725 20 C 3.975516 7.546845 9.489551 4.772251 6.241998 21 C 4.688370 8.631367 10.858363 6.109031 7.265576 22 C 6.059779 9.846211 11.670413 6.985898 8.199879 23 C 6.749153 10.108056 11.258205 6.768433 8.245700 24 C 6.283956 9.206196 9.946374 5.593804 7.362449 25 C 4.971842 7.897088 8.990172 4.460594 6.311616 26 C 5.203817 2.363852 3.615359 2.349413 2.870374 27 C 6.352171 3.613594 2.343332 2.640058 3.661715 28 C 7.502884 4.066654 1.343935 4.021204 4.603301 29 C 7.740381 3.611749 2.347312 4.930554 4.930359 30 C 6.833070 2.344152 3.602620 4.780941 4.369556 31 C 5.530498 1.355880 4.054957 3.669173 3.336052 32 H 8.282690 6.174928 6.167533 4.913652 3.115106 33 H 6.210102 2.658160 5.889359 4.680820 2.125935 34 H 4.140268 4.753597 5.716967 0.972490 3.449372 35 H 2.844579 2.359426 6.089891 3.348576 4.011815 36 H 2.442512 7.132026 10.548224 6.048747 6.850912 37 H 4.410671 8.648155 11.383368 6.625728 7.509941 38 H 6.753322 10.704442 12.722720 8.012532 9.057639 39 H 7.106748 9.643732 9.790054 5.760548 7.680955 40 H 4.914953 7.284225 7.969034 3.583867 5.777706 41 H 6.501522 4.497581 2.583818 2.247903 3.930477 42 H 8.764328 4.498188 2.587387 5.970213 5.890165 43 H 7.268914 2.557516 4.499190 5.745015 5.021938 44 H 3.696884 2.323564 6.410414 3.345464 2.051494 45 H 3.624428 3.890423 6.706649 2.569675 2.057494 46 H 4.224066 4.805362 5.409998 2.566735 5.213229 47 H 3.538590 4.577027 6.401583 3.903020 5.931652 48 H 4.648410 3.725023 4.678877 3.271174 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259270 0.000000 8 N 4.849090 6.687460 0.000000 9 N 9.805665 12.011542 7.606901 0.000000 10 C 1.318912 1.355953 6.150976 10.861377 0.000000 11 C 2.201429 1.318532 5.760409 11.720751 2.082834 12 C 2.440057 3.587216 3.289166 9.910678 3.467768 13 C 3.199089 4.419368 2.954257 9.961473 4.224329 14 C 4.643883 5.818385 2.463367 10.008399 5.715318 15 C 5.691612 6.888963 3.133179 10.287384 6.727067 16 C 4.971009 6.463240 1.301480 8.865701 6.188431 17 C 6.461710 8.097009 2.300805 7.744424 7.714480 18 C 5.739137 7.616695 1.376340 6.843815 7.043540 19 C 8.880921 11.094836 6.465147 1.159381 9.991061 20 C 6.218556 8.288062 2.455723 5.377841 7.513909 21 C 7.225864 9.252731 3.729501 4.819498 8.479091 22 C 7.968842 10.078024 4.867715 3.501293 9.177888 23 C 7.829002 10.035726 5.070848 2.586439 9.009760 24 C 6.910363 9.155453 4.228681 3.501696 8.107780 25 C 6.046789 8.245246 2.849258 4.820761 7.315586 26 C 3.623621 4.165873 4.410382 11.311541 4.260296 27 C 4.003159 4.542506 5.168118 11.526002 4.471489 28 C 4.966071 4.962065 6.510768 12.850473 5.126960 29 C 5.553787 5.069209 7.179010 13.910111 5.576087 30 C 5.283350 4.724768 6.658581 13.741117 5.402159 31 C 4.369168 4.260282 5.336466 12.503963 4.764658 32 H 2.094474 2.144663 6.881635 10.889342 1.077422 33 H 3.224400 2.146905 6.089157 12.468763 3.140440 34 H 3.495040 5.414600 1.963201 8.144246 4.741837 35 H 5.064012 5.867501 3.314919 10.914582 6.006626 36 H 7.349126 8.954178 3.340512 7.705569 8.580359 37 H 7.620761 9.509304 4.075693 5.620148 8.853978 38 H 8.837831 10.897238 5.825661 3.482906 10.014683 39 H 7.089101 9.347750 4.861877 3.484181 8.221096 40 H 5.505771 7.691332 2.492032 5.632211 6.768791 41 H 3.955922 4.916813 4.920310 10.751141 4.542631 42 H 6.465242 5.755111 8.247495 14.918036 6.342060 43 H 6.038589 5.194213 7.413560 14.630742 6.060906 44 H 3.283480 3.900037 3.763859 10.634517 4.106971 45 H 2.617357 4.195219 2.695292 8.931460 3.813700 46 H 5.622710 7.073833 2.924802 9.531969 6.710786 47 H 6.652382 7.841616 3.442799 10.485820 7.718588 48 H 5.881086 6.795666 4.132930 11.228224 6.762022 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438649 1.547836 0.000000 14 C 4.696112 2.528952 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503897 1.499627 2.477758 17 C 7.054472 4.644392 4.772412 3.903911 4.683091 18 C 6.703017 4.263464 4.238713 3.656581 4.326137 19 C 10.730460 8.836448 8.881917 8.881633 9.192083 20 C 7.544267 5.242710 5.250235 4.912799 5.438256 21 C 8.530559 6.309405 6.508913 6.131030 6.725371 22 C 9.484760 7.380775 7.568023 7.321328 7.829555 23 C 9.563922 7.548933 7.585640 7.508451 7.869270 24 C 8.698772 6.687566 6.542289 6.558379 6.808763 25 C 7.652994 5.487377 5.288083 5.200205 5.508572 26 C 3.288773 2.527655 1.516856 2.516161 3.004353 27 C 4.020721 3.635618 2.525752 3.555135 3.568258 28 C 4.601401 4.770870 3.793463 4.696253 4.572379 29 C 4.613947 5.106093 4.334196 5.072474 5.081261 30 C 3.982185 4.384113 3.832061 4.406650 4.702470 31 C 3.266579 3.082083 2.546941 3.133900 3.707953 32 H 3.122998 4.453789 5.119506 6.636152 7.564207 33 H 1.077247 2.824506 3.701114 4.708870 5.897295 34 H 4.702439 2.635693 1.919558 2.480671 3.010674 35 H 4.635095 2.753792 2.157522 1.089632 2.153933 36 H 7.919289 5.584661 5.822178 4.936931 5.688754 37 H 8.706213 6.488270 6.815113 6.306687 7.009528 38 H 10.310772 8.253295 8.534848 8.253689 8.805580 39 H 9.002594 7.132249 6.871197 7.025577 7.144427 40 H 7.110970 4.981162 4.553615 4.566512 4.736968 41 H 4.528514 3.894212 2.722211 3.780573 3.654793 42 H 5.437332 6.153094 5.413544 6.115784 6.037550 43 H 4.438201 5.042317 4.676273 5.095197 5.453677 44 H 2.639867 1.086321 2.183122 2.664024 4.134656 45 H 3.272776 1.087361 2.157213 2.846148 4.212736 46 H 6.182656 4.174694 2.771824 2.157773 1.088349 47 H 6.752660 4.686299 3.498573 2.163571 1.088366 48 H 5.818003 4.236220 2.805293 2.165415 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.424085 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598284 5.684437 0.000000 20 C 3.586465 2.530831 1.466050 4.218461 0.000000 21 C 4.714120 3.015209 2.496380 3.708475 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521115 4.938251 3.753423 2.446632 2.417638 25 C 4.140471 3.761183 2.479054 3.709262 1.398247 26 C 3.835225 6.192042 5.723100 10.259296 6.735349 27 C 4.828302 7.188264 6.530934 10.535836 7.363982 28 C 6.071710 8.467162 7.875491 11.878815 8.740167 29 C 6.522820 8.911504 8.508111 12.900153 9.518450 30 C 5.828942 8.134680 7.910537 12.683255 9.047373 31 C 4.499866 6.781639 6.560178 11.427225 7.714896 32 H 7.058343 8.499297 7.730594 10.101934 8.036067 33 H 5.474576 7.183823 7.018318 11.441277 8.011387 34 H 2.471881 4.215830 3.205199 7.089144 3.804139 35 H 2.117586 4.259727 4.326705 9.774263 5.691186 36 H 3.478522 1.076104 2.207352 6.598697 2.934218 37 H 4.825317 2.718741 2.721929 4.570633 2.155747 38 H 6.851518 5.050515 4.634702 2.667381 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397195 40 H 3.756132 4.032369 2.676901 4.580455 2.144324 41 H 4.848315 7.103289 6.269607 9.803088 6.921669 42 H 7.580028 9.971266 9.580129 13.922526 10.586922 43 H 6.474262 8.683998 8.601409 13.555847 9.809056 44 H 3.044839 4.662679 4.599784 9.536098 5.744277 45 H 2.631266 3.929350 3.454792 7.854793 4.314321 46 H 2.745178 4.782781 4.140793 8.473180 5.014638 47 H 2.699151 4.526663 4.395807 9.381776 5.560725 48 H 3.427843 5.713711 5.375098 10.150632 6.475168 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404320 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015664 9.054204 9.000452 7.886280 6.675582 27 C 8.707178 9.619722 9.370672 8.140696 7.048276 28 C 10.084153 11.001225 10.734283 9.485972 8.414384 29 C 10.820541 11.834387 11.695281 10.506548 9.357653 30 C 10.279449 11.387144 11.408392 10.317640 9.086636 31 C 8.923395 10.050455 10.127078 9.085944 7.826838 32 H 8.961914 9.525548 9.241062 8.344356 7.703738 33 H 8.978489 10.028911 10.215456 9.381298 8.253520 34 H 5.150172 6.028424 5.845081 4.704538 3.519389 35 H 6.802331 8.064112 8.377914 7.511608 6.139756 36 H 2.910039 4.235254 5.267263 5.288773 4.294028 37 H 1.080610 2.126043 3.378704 3.863163 3.393359 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862949 3.399903 2.150928 1.080277 2.141475 40 H 3.386336 3.862118 3.384037 2.136547 1.079655 41 H 8.287219 9.088077 8.706854 7.420457 6.425483 42 H 11.895122 12.900314 12.735455 11.527315 10.398114 43 H 10.990082 12.147997 12.254048 11.213279 9.952435 44 H 6.707668 7.877611 8.207165 7.446431 6.198573 45 H 5.309622 6.355457 6.568364 5.797443 4.631614 46 H 6.363190 7.338793 7.212694 6.061476 4.841783 47 H 6.749456 7.894704 8.044342 7.084311 5.783765 48 H 7.780923 8.868490 8.852804 7.736614 6.467069 26 27 28 29 30 26 C 0.000000 27 C 1.391062 0.000000 28 C 2.398455 1.382441 0.000000 29 C 2.817367 2.425188 1.382149 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373273 2.711049 2.385914 1.380390 32 H 5.140979 5.140145 5.716586 6.264174 6.259571 33 H 3.391178 4.303483 4.732740 4.444620 3.555351 34 H 3.181807 3.591483 4.973151 5.854938 5.614966 35 H 2.709454 3.938096 4.876512 4.949466 4.038498 36 H 7.235020 8.256934 9.529087 9.938328 9.113066 37 H 8.325883 9.154304 10.513618 11.135338 10.472020 38 H 10.034655 10.647002 12.029405 12.830487 12.335095 39 H 8.102682 8.174863 9.471870 10.586619 10.537743 40 H 5.847135 6.099554 7.447754 8.446309 8.271512 41 H 2.141653 1.078125 2.141767 3.396441 3.861579 42 H 3.896753 3.396450 2.140576 1.079624 2.158310 43 H 3.400942 3.862815 3.371050 2.159134 1.079831 44 H 2.898337 4.196977 5.175516 5.236259 4.262821 45 H 3.443817 4.433355 5.668933 6.124810 5.451846 46 H 3.360044 3.611983 4.716917 5.485404 5.324397 47 H 3.996065 4.611343 5.522888 5.913110 5.448197 48 H 2.664159 3.039035 3.795496 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720959 0.000000 33 H 2.930121 4.152623 0.000000 34 H 4.416304 5.385345 5.244187 0.000000 35 H 2.803855 7.005392 4.399701 3.489749 0.000000 36 H 7.763245 9.346484 8.018284 5.252147 5.199634 37 H 9.097905 9.409809 9.050658 5.697512 6.828507 38 H 10.983875 10.346094 10.833156 7.058308 8.936544 39 H 9.378758 8.349683 9.753991 4.965081 8.038300 40 H 7.068464 7.169847 7.725725 2.692957 5.585120 41 H 3.358286 5.065747 5.002495 3.154100 4.414044 42 H 3.376724 6.948134 5.218349 6.904249 5.946840 43 H 2.129348 6.938565 3.783337 6.532513 4.530010 44 H 2.971425 5.153164 2.542295 3.533481 2.451456 45 H 4.131068 4.681262 3.705992 2.394668 3.255354 46 H 4.353228 7.438352 6.390425 2.554052 3.054014 47 H 4.500979 8.580176 6.691427 3.838812 2.508830 48 H 3.199621 7.596625 5.773568 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264151 0.000000 38 H 4.686522 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768310 4.285667 4.942265 2.466166 0.000000 41 H 8.176541 8.845164 10.139061 7.350629 5.424790 42 H 10.993525 12.213358 13.901183 11.568688 9.467838 43 H 9.609599 11.098049 13.062251 11.487160 9.183566 44 H 5.522787 6.718515 8.684811 7.984417 5.778450 45 H 4.826078 5.501514 7.205770 6.319739 4.273495 46 H 5.800392 6.802818 8.359020 6.286855 3.970144 47 H 5.429820 6.937265 8.818642 7.498655 5.131789 48 H 6.718289 8.072717 9.857302 7.990324 5.624771 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.940924 2.517523 0.000000 44 H 4.656853 6.245726 4.714967 0.000000 45 H 4.478134 7.181696 6.118548 1.767179 0.000000 46 H 3.372016 6.437112 6.187959 4.651481 4.331312 47 H 4.720724 6.816598 6.074777 4.767092 4.906074 48 H 3.316144 5.104178 4.705438 4.427652 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768843 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389276 0.0704097 0.0657387 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30957 -24.91514 -24.90099 -19.31980 -14.57224 Alpha occ. eigenvalues -- -14.50526 -14.50307 -14.48805 -14.47360 -10.40409 Alpha occ. eigenvalues -- -10.39994 -10.39624 -10.39443 -10.37502 -10.36566 Alpha occ. eigenvalues -- -10.35986 -10.35983 -10.35880 -10.35437 -10.35416 Alpha occ. eigenvalues -- -10.34670 -10.34224 -10.34034 -10.33796 -10.33741 Alpha occ. eigenvalues -- -10.33084 -10.33073 -10.32833 -10.32800 -10.32513 Alpha occ. eigenvalues -- -10.30423 -8.09714 -6.03384 -6.03035 -6.02782 Alpha occ. eigenvalues -- -1.27234 -1.26222 -1.11598 -1.07261 -1.01673 Alpha occ. eigenvalues -- -0.94369 -0.93709 -0.90984 -0.90869 -0.87577 Alpha occ. eigenvalues -- -0.85533 -0.84227 -0.82822 -0.80445 -0.79399 Alpha occ. eigenvalues -- -0.78407 -0.76786 -0.75815 -0.69955 -0.68575 Alpha occ. eigenvalues -- -0.67022 -0.65832 -0.65235 -0.65031 -0.62933 Alpha occ. eigenvalues -- -0.61817 -0.61461 -0.58521 -0.58349 -0.56727 Alpha occ. eigenvalues -- -0.56145 -0.55698 -0.54426 -0.54055 -0.52178 Alpha occ. eigenvalues -- -0.51110 -0.50462 -0.49898 -0.49197 -0.48845 Alpha occ. eigenvalues -- -0.48249 -0.47973 -0.47119 -0.46462 -0.46267 Alpha occ. eigenvalues -- -0.45600 -0.45422 -0.45084 -0.44518 -0.44202 Alpha occ. eigenvalues -- -0.43398 -0.42651 -0.42551 -0.42224 -0.40460 Alpha occ. eigenvalues -- -0.40293 -0.39705 -0.39557 -0.38844 -0.38436 Alpha occ. eigenvalues -- -0.37953 -0.37755 -0.37219 -0.36569 -0.36025 Alpha occ. eigenvalues -- -0.35373 -0.35199 -0.32031 -0.31913 -0.30661 Alpha occ. eigenvalues -- -0.30626 -0.30197 -0.29899 -0.28812 -0.28380 Alpha occ. eigenvalues -- -0.27485 -0.25948 -0.24726 Alpha virt. eigenvalues -- -0.06054 -0.02919 -0.01554 -0.00919 0.00394 Alpha virt. eigenvalues -- 0.01652 0.01870 0.03997 0.04142 0.06192 Alpha virt. eigenvalues -- 0.08804 0.09474 0.10719 0.11243 0.11447 Alpha virt. eigenvalues -- 0.12709 0.13360 0.13724 0.14208 0.14944 Alpha virt. eigenvalues -- 0.15665 0.15882 0.16493 0.16572 0.17570 Alpha virt. eigenvalues -- 0.17760 0.18157 0.18576 0.18985 0.19011 Alpha virt. eigenvalues -- 0.19357 0.19991 0.20544 0.21333 0.22131 Alpha virt. eigenvalues -- 0.23170 0.23811 0.24129 0.24437 0.25378 Alpha virt. eigenvalues -- 0.26064 0.26839 0.27922 0.28059 0.29037 Alpha virt. eigenvalues -- 0.29689 0.30235 0.31230 0.31581 0.32990 Alpha virt. eigenvalues -- 0.33485 0.33566 0.34793 0.35552 0.37027 Alpha virt. eigenvalues -- 0.37986 0.39338 0.39866 0.40927 0.41426 Alpha virt. eigenvalues -- 0.44358 0.44546 0.45690 0.45850 0.48611 Alpha virt. eigenvalues -- 0.49526 0.50228 0.50575 0.51289 0.52127 Alpha virt. eigenvalues -- 0.52231 0.52877 0.53376 0.53888 0.54444 Alpha virt. eigenvalues -- 0.55003 0.55230 0.55955 0.56504 0.56653 Alpha virt. eigenvalues -- 0.57168 0.57876 0.58058 0.58712 0.59000 Alpha virt. eigenvalues -- 0.59301 0.59436 0.59785 0.60083 0.60593 Alpha virt. eigenvalues -- 0.61093 0.61478 0.62372 0.62730 0.63181 Alpha virt. eigenvalues -- 0.63821 0.63962 0.65528 0.66024 0.66625 Alpha virt. eigenvalues -- 0.66733 0.67229 0.68024 0.68201 0.69632 Alpha virt. eigenvalues -- 0.69864 0.70509 0.71130 0.71929 0.72974 Alpha virt. eigenvalues -- 0.73445 0.74237 0.75363 0.76054 0.76776 Alpha virt. eigenvalues -- 0.77559 0.78248 0.78920 0.79086 0.79379 Alpha virt. eigenvalues -- 0.80079 0.80212 0.80369 0.81082 0.81855 Alpha virt. eigenvalues -- 0.82042 0.82681 0.82909 0.83111 0.84380 Alpha virt. eigenvalues -- 0.84665 0.85046 0.85524 0.86281 0.86632 Alpha virt. eigenvalues -- 0.87011 0.87587 0.87952 0.88197 0.89348 Alpha virt. eigenvalues -- 0.89759 0.89981 0.90272 0.90647 0.92251 Alpha virt. eigenvalues -- 0.93249 0.93985 0.94184 0.94695 0.96235 Alpha virt. eigenvalues -- 0.96611 0.96878 0.97081 0.99011 0.99718 Alpha virt. eigenvalues -- 1.00816 1.01255 1.02110 1.02610 1.03223 Alpha virt. eigenvalues -- 1.04788 1.05285 1.06281 1.08056 1.11082 Alpha virt. eigenvalues -- 1.11536 1.11851 1.13158 1.13821 1.14343 Alpha virt. eigenvalues -- 1.14779 1.15316 1.17389 1.18176 1.19483 Alpha virt. eigenvalues -- 1.20129 1.20482 1.21317 1.22042 1.22304 Alpha virt. eigenvalues -- 1.23651 1.24113 1.26103 1.26700 1.27347 Alpha virt. eigenvalues -- 1.28652 1.30173 1.31050 1.31309 1.32622 Alpha virt. eigenvalues -- 1.32967 1.34375 1.34969 1.35256 1.36397 Alpha virt. eigenvalues -- 1.37128 1.37316 1.37561 1.37870 1.38337 Alpha virt. eigenvalues -- 1.38664 1.39335 1.40357 1.40906 1.41632 Alpha virt. eigenvalues -- 1.43870 1.44000 1.44691 1.46618 1.47464 Alpha virt. eigenvalues -- 1.48407 1.49039 1.49220 1.50153 1.51103 Alpha virt. eigenvalues -- 1.52224 1.52597 1.52754 1.54402 1.55690 Alpha virt. eigenvalues -- 1.58228 1.58733 1.59738 1.61448 1.63571 Alpha virt. eigenvalues -- 1.64896 1.66241 1.66858 1.68452 1.70026 Alpha virt. eigenvalues -- 1.70665 1.74248 1.74881 1.75150 1.75488 Alpha virt. eigenvalues -- 1.76793 1.77222 1.77472 1.79395 1.79630 Alpha virt. eigenvalues -- 1.80515 1.81561 1.82064 1.82640 1.83408 Alpha virt. eigenvalues -- 1.83762 1.84997 1.85551 1.86264 1.86993 Alpha virt. eigenvalues -- 1.87847 1.87959 1.89127 1.90504 1.91537 Alpha virt. eigenvalues -- 1.92213 1.92826 1.92968 1.93436 1.93749 Alpha virt. eigenvalues -- 1.93802 1.94729 1.95191 1.95567 1.96524 Alpha virt. eigenvalues -- 1.97007 1.97654 1.97872 1.98471 1.99273 Alpha virt. eigenvalues -- 2.00063 2.01931 2.02342 2.02958 2.04616 Alpha virt. eigenvalues -- 2.05714 2.06457 2.06768 2.07347 2.08592 Alpha virt. eigenvalues -- 2.09238 2.10068 2.10972 2.11391 2.11922 Alpha virt. eigenvalues -- 2.13330 2.13420 2.14605 2.16187 2.16649 Alpha virt. eigenvalues -- 2.18152 2.18417 2.21022 2.22852 2.23549 Alpha virt. eigenvalues -- 2.24191 2.24716 2.25225 2.25919 2.26722 Alpha virt. eigenvalues -- 2.27449 2.27883 2.28556 2.29183 2.29760 Alpha virt. eigenvalues -- 2.30566 2.32051 2.32497 2.33235 2.34061 Alpha virt. eigenvalues -- 2.35007 2.35361 2.36177 2.37252 2.38082 Alpha virt. eigenvalues -- 2.39454 2.40068 2.40446 2.40849 2.41170 Alpha virt. eigenvalues -- 2.41708 2.43729 2.44216 2.44586 2.45997 Alpha virt. eigenvalues -- 2.47114 2.48529 2.48785 2.49626 2.50597 Alpha virt. eigenvalues -- 2.51311 2.51812 2.53158 2.53517 2.54606 Alpha virt. eigenvalues -- 2.55343 2.56412 2.57574 2.58169 2.58710 Alpha virt. eigenvalues -- 2.59149 2.59502 2.61707 2.62166 2.62476 Alpha virt. eigenvalues -- 2.63835 2.64117 2.64453 2.65765 2.66379 Alpha virt. eigenvalues -- 2.66632 2.68407 2.68697 2.69412 2.71145 Alpha virt. eigenvalues -- 2.71955 2.72845 2.73957 2.75195 2.76050 Alpha virt. eigenvalues -- 2.77145 2.77721 2.79914 2.81650 2.82247 Alpha virt. eigenvalues -- 2.82328 2.83226 2.84281 2.86284 2.88491 Alpha virt. eigenvalues -- 2.89769 2.90900 2.91714 2.93472 2.95603 Alpha virt. eigenvalues -- 2.97177 2.97856 3.01648 3.02932 3.05184 Alpha virt. eigenvalues -- 3.05515 3.05878 3.07282 3.08878 3.12108 Alpha virt. eigenvalues -- 3.15644 3.17384 3.18834 3.19313 3.20835 Alpha virt. eigenvalues -- 3.23419 3.25640 3.26300 3.29672 3.32898 Alpha virt. eigenvalues -- 3.36099 3.36332 3.38395 3.39546 3.45660 Alpha virt. eigenvalues -- 3.46600 3.47374 3.48082 3.49913 3.51351 Alpha virt. eigenvalues -- 3.52266 3.57189 3.60134 3.78627 3.78955 Alpha virt. eigenvalues -- 3.83139 3.94471 4.03912 4.05202 4.07436 Alpha virt. eigenvalues -- 4.09279 4.10467 4.12558 4.13269 4.14036 Alpha virt. eigenvalues -- 4.17861 4.19416 4.25271 4.26213 4.30146 Alpha virt. eigenvalues -- 4.32210 4.36530 4.40696 4.41229 4.42546 Alpha virt. eigenvalues -- 4.44723 4.47806 4.52016 4.61959 4.63434 Alpha virt. eigenvalues -- 4.68146 4.76749 4.83751 4.89715 5.30912 Alpha virt. eigenvalues -- 5.82061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.275968 -0.000067 0.000000 -0.000408 -0.000028 -0.000000 2 F -0.000067 9.122281 0.000000 0.000021 -0.001563 -0.000007 3 F 0.000000 0.000000 9.102771 0.000000 -0.000000 0.000000 4 O -0.000408 0.000021 0.000000 8.238930 -0.003187 0.004406 5 N -0.000028 -0.001563 -0.000000 -0.003187 6.720773 0.287930 6 N -0.000000 -0.000007 0.000000 0.004406 0.287930 6.792033 7 N -0.000000 0.000038 -0.000000 0.000001 -0.077586 -0.068408 8 N -0.084117 -0.000000 0.000000 -0.017581 0.000078 -0.000011 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000003 -0.000000 0.000213 -0.112670 0.470661 11 C -0.000001 -0.000805 -0.000000 -0.000039 0.381690 -0.106297 12 C 0.001375 -0.001205 0.000000 -0.055317 0.257438 -0.051742 13 C 0.000908 0.000227 -0.000033 0.222171 -0.048345 -0.001412 14 C -0.056874 -0.007235 0.000000 -0.045663 0.003414 0.000099 15 C 0.001119 0.000024 -0.000000 -0.006060 -0.000096 0.000000 16 C 0.319128 0.000176 -0.000000 -0.009869 0.000204 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0.000000 -0.000000 34 H -0.000000 0.000000 -0.000001 0.001764 -0.000288 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000026 0.000000 36 H 0.002327 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.558578 -0.004860 0.000015 -0.000139 0.000000 -0.000000 38 H -0.004860 0.543647 -0.000135 0.000015 -0.000000 0.000000 39 H 0.000015 -0.000135 0.544318 -0.004761 0.000000 -0.000000 40 H -0.000139 0.000015 -0.004761 0.548847 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.534479 -0.000127 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000127 0.541920 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000010 -0.005489 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 0.000080 0.000131 -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 0.000840 -0.000751 0.000094 0.002406 -0.000236 2 F -0.000310 0.008942 0.000193 -0.000004 -0.000001 0.000007 3 F -0.000019 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 4 O 0.000000 0.003596 -0.003544 0.012175 0.000239 -0.000131 5 N 0.000000 -0.033271 -0.031172 -0.000001 0.000001 -0.000000 6 N 0.000000 0.003621 0.002402 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000266 -0.000225 0.000000 0.000000 -0.000000 8 N 0.000000 0.000239 0.003628 0.005206 -0.000343 0.000148 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000315 0.000129 -0.000000 -0.000000 -0.000000 11 C -0.000005 -0.001529 0.003585 -0.000000 0.000000 0.000001 12 C 0.000003 0.368160 0.371803 0.000469 -0.000070 0.000056 13 C -0.000141 -0.030070 -0.032275 -0.007418 0.004740 -0.008562 14 C 0.000002 0.000205 -0.008234 -0.034290 -0.029461 -0.030099 15 C 0.000001 -0.000040 -0.000092 0.385585 0.383613 0.382906 16 C -0.000000 0.000904 0.004379 -0.009798 -0.003273 0.005814 17 C 0.000000 -0.000017 -0.000001 -0.000001 -0.000095 0.000002 18 C -0.000000 -0.000026 0.000915 0.000078 -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 0.005891 -0.006250 0.005493 -0.002254 0.000051 0.008461 27 C 0.000247 -0.000434 -0.000066 0.000668 0.000017 0.000838 28 C 0.003132 0.000005 0.000001 0.000009 0.000002 -0.000079 29 C -0.029106 -0.000011 -0.000000 -0.000000 -0.000000 -0.000006 30 C 0.365897 0.000305 0.000002 0.000003 -0.000001 -0.000077 31 C -0.029364 0.002241 0.000134 0.000025 0.000055 0.001048 32 H -0.000000 0.000006 -0.000009 -0.000000 -0.000000 -0.000000 33 H 0.000075 0.001418 -0.000065 0.000000 0.000000 0.000000 34 H -0.000000 0.000033 0.003952 0.000337 -0.000067 -0.000035 35 H 0.000006 0.001719 0.000039 0.005033 -0.003355 -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 0.000080 0.000000 -0.000000 41 H 0.000010 -0.000022 -0.000018 0.000131 0.000004 -0.000000 42 H -0.005489 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.538591 -0.000001 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000001 0.541222 -0.020500 -0.000016 -0.000008 -0.000009 45 H -0.000000 -0.020500 0.538868 -0.000012 0.000001 -0.000001 46 H 0.000000 -0.000016 -0.000012 0.564177 -0.026880 -0.026132 47 H -0.000000 -0.000008 0.000001 -0.026880 0.565149 -0.025894 48 H -0.000001 -0.000009 -0.000001 -0.026132 -0.025894 0.561460 Mulliken charges: 1 1 S 0.329798 2 F -0.309120 3 F -0.309175 4 O -0.585217 5 N -0.297060 6 N -0.288585 7 N -0.515387 8 N -0.522811 9 N -0.517810 10 C 0.203422 11 C 0.284711 12 C -0.050795 13 C 0.215763 14 C -0.143976 15 C -0.319625 16 C 0.063443 17 C -0.363253 18 C 0.262890 19 C 0.259323 20 C 0.068046 21 C -0.131031 22 C -0.091096 23 C 0.044288 24 C -0.085884 25 C -0.123208 26 C -0.012541 27 C -0.154921 28 C 0.344764 29 C -0.154237 30 C -0.150501 31 C 0.314474 32 H 0.141173 33 H 0.164526 34 H 0.343547 35 H 0.148133 36 H 0.186476 37 H 0.137320 38 H 0.149785 39 H 0.149255 40 H 0.143847 41 H 0.152871 42 H 0.147602 43 H 0.150580 44 H 0.158798 45 H 0.161503 46 H 0.132752 47 H 0.133196 48 H 0.133949 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.329798 2 F -0.309120 3 F -0.309175 4 O -0.241671 5 N -0.297060 6 N -0.288585 7 N -0.515387 8 N -0.522811 9 N -0.517810 10 C 0.344595 11 C 0.449237 12 C 0.269506 13 C 0.215763 14 C 0.004157 15 C 0.080272 16 C 0.063443 17 C -0.176778 18 C 0.262890 19 C 0.259323 20 C 0.068046 21 C 0.006289 22 C 0.058689 23 C 0.044288 24 C 0.063371 25 C 0.020639 26 C -0.012541 27 C -0.002050 28 C 0.344764 29 C -0.006635 30 C 0.000079 31 C 0.314474 Electronic spatial extent (au): = 100064.6412 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9267 Y= 0.5717 Z= -1.9634 Tot= 11.1164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.8229 YY= -200.0279 ZZ= -219.3134 XY= -88.2439 XZ= -83.1881 YZ= 6.5505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5652 YY= 4.3602 ZZ= -14.9254 XY= -88.2439 XZ= -83.1881 YZ= 6.5505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -264.3452 YYY= -5206.3118 ZZZ= -3761.5781 XYY= -913.1316 XXY= -1601.2747 XXZ= -1166.5386 XZZ= -929.4942 YZZ= -1406.4647 YYZ= -1068.6726 XYZ= -514.6960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3577.3018 YYYY= -96302.4619 ZZZZ= -57293.3488 XXXY= -1838.4232 XXXZ= -2382.8692 YYYX= -10700.1803 YYYZ= -25734.7566 ZZZX= -11422.3291 ZZZY= -22243.0412 XXYY= -15255.5889 XXZZ= -10382.7204 YYZZ= -20230.6836 XXYZ= -8034.1399 YYXZ= -4531.5446 ZZXY= -4965.9888 N-N= 3.134557303985D+03 E-N=-1.047263549071D+04 KE= 1.783952129174D+03 FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Feb 17 21:03:41 2024. Job cpu time: 2 days 7 hours 13 minutes 29.5 seconds. Elapsed time: 0 days 13 hours 49 minutes 43.0 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 29 Scr= 1